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A 08061381823101 Bintang Arum Larasati
A 08061381823101 Bintang Arum Larasati
A 08061381823101 Bintang Arum Larasati
NIM : 08061381823101
Kelas : A Farmasi 2018
Review Jurnal
Analisis Struktur Senyawa Menggunakan Chemdraw
1,2,3-Cyclopentanetriol
OH
1,2,3-Cyclopentanetriol HO OH
cyclopentane-1,2,3-triol
Chemical Formula: C5H10O3
Exact Mass: 118,06
Molecular Weight: 118,13
m/z: 118.06 (100.0%), 119.07 (5.4%)
Elemental Analysis: C, 50.84; H, 8.53; O, 40.63
Boiling Point: 596,48 [K]
Melting Point: 330,49 [K]
Critical Temp: 689,25 [K]
Critical Pres: 58,45 [Bar]
Critical Vol: 311,5 [cm3/mol]
Gibbs Energy: -398,11 [kJ/mol]
Log P: -1,05
MR: 27,37 [cm3/mol]
Henry's Law: 6,7
Heat of Form: -583,42 [kJ/mol]
tPSA: 60.69
CLogP: -1.1044
CMR: 2.7783
LogS: 0.3074
pKa: 17.763, 13.835, 17.763
ChemNMR 13C Estimation
ChemNMR 1H Estimation
OH
5.91
OH 79.9
HO 74.7 74.7 OH
3.61
4.4 4.4
HO 3.61 3.61 OH
29.1 29.1
1.78;1.53 1.78;1.53
1,2,3-Cyclopentanetriol
1,2,3-Cyclopentanetriol
7 6 5 4 3 2 1 0
PPM
80 70 60 50 40 30 20 10 0
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): PPM
OH
OH
2,6-Dihydroxybenzoic acid
2,6-dihydroxybenzoic acid
Chemical Formula: C7H6O4
Exact Mass: 154,03
Molecular Weight: 154,12
m/z: 154.03 (100.0%), 155.03 (7.6%)
Elemental Analysis: C, 54.55; H, 3.92; O, 41.52
Boiling Point: 693,19 [K]
Melting Point: 578,61 [K]
Critical Temp: 833,3 [K]
Critical Pres: 72,8 [Bar]
Critical Vol: 375,5 [cm3/mol]
Gibbs Energy: -532,68 [kJ/mol]
Log P: 0,81
MR: 35,72 [cm3/mol]
Henry's Law: 13,32
Heat of Form: -656,17 [kJ/mol]
tPSA: 77.76
CLogP: 2.25196
CMR: 3.6474
LogS: -2.371
pKa: 1.716, 10.585, 10.585
ChemNMR 13C Estimation
ChemNMR 1H Estimation OH O
16.47
OH O 53.0
99.4 171.3
OH
6.54
OH12.75
186.5
7.39 22.4 OH
6.54
OH16.47 2,6-Dihydroxybenzoic acid
2,6-Dihydroxybenzoic acid
16 14 12 10 8 6 4 2 0
PPM
1.32 1.32
7.01
31.3 31.3
107.6 107.6
OH 155.7
9.19
3,5-bis(1,1-dimethylethyl)-phenol
OH
3,5-bis(1,1-dimethylethyl)-phenol
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
3-ethyl-2,4-dimethyl-pentane
3-ethyl-2,4-dimethylpentane
Chemical Formula: C9H20
Exact Mass: 128,16
Molecular Weight: 128,26
m/z: 128.16 (100.0%), 129.16 (9.7%)
Elemental Analysis: C, 84.28; H, 15.72
Boiling Point: 404,2 [K]
Melting Point: 145,69 [K]
Critical Temp: 535,33 [K]
Critical Pres: 23,61 [Bar]
Critical Vol: 521,5 [cm3/mol]
Gibbs Energy: 17,58 [kJ/mol]
Log P: 3,99
MR: 44,21 [cm3/mol]
Henry's Law: -2,21
Heat of Form: -244,93 [kJ/mol]
tPSA: 0
CLogP: 5.065
CMR: 4.3516
LogS: -3.944
pKa: N/A
ChemNMR 13C Estimation
0.99
1.20 21.3 56.8 21.3
27.8 27.8
0.83 1.00 0.83
1.41 1.41
21.3 21.3
3-ethyl-2,4-dimethyl-pentane
0.83 0.83
3-ethyl-2,4-dimethyl-pentane
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
3 2 1 0
PPM
60 50 40 30 20 10 0
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): PPM
N
O OH
OH
4-(4'-O-acetyl-alpha-L-rhamnosyloxy) benzyl isothiocyanate
(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(4-(isothiocyanatomethyl)phenoxy)-2-methyltetrahydro-2H-pyran-3-yl
acetate
Chemical Formula: C16H19NO6S
Exact Mass: 353,09
Molecular Weight: 353,39
m/z: 353.09 (100.0%), 354.10 (17.3%), 355.09 (4.5%), 355.10 (1.4%), 355.10 (1.2%)
Elemental Analysis: C, 54.38; H, 5.42; N, 3.96; O, 27.16; S, 9.07
Boiling Point: 1064,81 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 1,12
MR: 89,28 [cm3/mol]
Henry's Law: 16,55
Heat of Form:
tPSA: 97.58
CLogP: 1.78875
CMR: 9.0336
LogS: -3.396
pKa: 16.521, 12.539
ChemNMR 1H Estimation
ChemNMR 13C Estimation
1.11 6.81
O O 17.2 116.8
O O
7.16
O 4.29 5.80 154.4 129.6
O 70.9 105.6
4.67 4.20
6.81 N 75.2 73.6
116.8
130.5
N
4.29 170.2 69.9
2.02 O OH4.77 7.16 4.85
C 21.0 O OH C
129.6 47.5 128.6
S S
OH OH
4.51
4-(4'-O-acetyl-alpha-L-rhamnosyloxy) benzyl isothiocyanate 4-(4'-O-acetyl-alpha-L-rhamnosyloxy) benzyl isothiocyanate
Estimation quality is indicated by color: good, medium, rough Estimation quality is indicated by color: good, medium, rough
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): Node Shift Base + Inc. Comment (ppm rel. to TMS)
5-methyl-5-(4,8,12-trimethyltridecyl)dihydrofuran-2(3H)-one
Chemical Formula: C21H40O2
Exact Mass: 324,30
Molecular Weight: 324,55
m/z: 324.30 (100.0%), 325.31 (22.7%), 326.31 (2.5%)
Elemental Analysis: C, 77.72; H, 12.42; O, 9.86
Boiling Point: 743,96 [K]
Melting Point: 365,1 [K]
Critical Temp: 828,97 [K]
Critical Pres: 10,89 [Bar]
Critical Vol: 1174,5 [cm3/mol]
Gibbs Energy: -136,49 [kJ/mol]
Log P: 6,7
MR: 98,81 [cm3/mol]
Henry's Law: 0,28
Heat of Form: -721,85 [kJ/mol]
tPSA: 26.3
CLogP: 7.78
CMR: 9.9286
LogS: -6.09
pKa: N/A
13
ChemNMR 1H Estimation ChemNMR C Estimation
O O
O 176.1 O 39.2 37.7 37.7 37.7 37.7 39.9
1.43 1.19 1.19 1.19 1.19 1.19 23.2
0.91
33.2 33.2 28.1
1.40 1.40 1.62 86.6
21.7 24.6 24.3
1.25 1.25 1.25
27.9 23.7
2.35;2.25 1.39
33.7
2.11;1.86 21.0 21.0 23.2
0.89 0.89 0.91 4,8,12,16-Tetramethylheptadecan-4-olide
4,8,12,16-Tetramethylheptadecan-4-olide
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH
9-octadecenoic acid
(E)-octadec-9-enoic acid
Chemical Formula: C18H34O2
Exact Mass: 282,26
Molecular Weight: 282,47
m/z: 282.26 (100.0%), 283.26 (19.5%), 284.26 (1.8%)
Elemental Analysis: C, 76.54; H, 12.13; O, 11.33
Boiling Point: 761,11 [K]
Melting Point: 447,64 [K]
Critical Temp: 816,32 [K]
Critical Pres: 12,71 [Bar]
Critical Vol: 1047,5 [cm3/mol]
Gibbs Energy: -163,01 [kJ/mol]
Log P: 6,29
MR: 87,06 [cm3/mol]
Henry's Law: 2,74
Heat of Form: -647,9 [kJ/mol]
tPSA: 37.3
CLogP: 7.786
CMR: 8.6892
LogS: -4.754
pKa: 4.699
ChemNMR 1H Estimation ChemNMR 13C Estimation
5.43
H O
22.7 29.3 29.7 33.7 130.6 29.9 29.4 24.7
1.26 1.26 1.33 2.16 1.29 1.26 1.54
12 10 8 6 4 2 0
PPM 180 160 140 120 100 80 60 40 20 0
PPM
OH 11,87 11,00 carboxylic acid Node Shift Base + Inc. Comment (ppm rel. to TMS)
0,00 1 -C
0,87 general corrections C 178,4 166,0 1-carboxyl
CH2 2,21 1,37 methylene
0,90 1 alpha -C(=O)O
11,0 1 -C-C-C
-0,06 1 beta -C 1,4 general corrections
0,00 general corrections CH 130,6 123,3 1-ethylene
CH2 2,16 1,37 methylene 17,3 1 -C-C-C-C
0,63 1 alpha -C=C -8,9 1 -C-C-C-C
-0,06 1 beta -C -1,1 general corrections
0,22 general corrections CH 130,6 123,3 1-ethylene
CH2 2,16 1,37 methylene -8,9 1 -C-C-C-C
0,63 1 alpha -C=C
-0,06 1 beta -C 17,3 1 -C-C-C-C
0,22 general corrections -1,1 general corrections
CH2 1,54 1,37 methylene CH2 34,0 -2,3 aliphatic
0,23 1 beta -C(=O)O 21,8 1 alpha -C(=O)-O
-0,06 1 beta -C 9,1 1 alpha -C
0,00 general corrections 9,4 1 beta -C
CH2 1,29 1,37 methylene -2,5 1 gamma -C
0,00 1 beta -C=C 0,3 1 delta -C
-0,06 1 beta -C
-0,02 general corrections -1,8 general corrections
CH2 1,29 1,37 methylene CH2 33,7 -2,3 aliphatic
0,00 1 beta -C=C 19,5 1 alpha -C=C
-0,06 1 beta -C 9,1 1 alpha -C
-0,02 general corrections 9,4 1 beta -C
CH2 1,33 1,37 methylene -5,0 2 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
-0,06 1 beta -C
0,08 general corrections
2,4 general corrections
CH2 1,33 1,37 methylene CH2 33,7 -2,3 aliphatic
-0,06 1 beta -C 19,5 1 alpha -C=C
-0,06 1 beta -C 9,1 1 alpha -C
0,08 general corrections 9,4 1 beta -C
CH2 1,33 1,37 methylene -5,0 2 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
-0,06 1 beta -C 2,4 general corrections
0,08 general corrections
CH2 1,26 1,37 methylene CH2 24,7 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 2,0 1 beta -C(=O)-O
0,01 general corrections 9,4 1 beta -C
CH2 1,30 1,37 methylene -2,5 1 gamma -C
-0,06 1 beta -C 0,3 1 delta -C
-0,06 1 beta -C -0,4 general corrections
0,05 general corrections
CH2 1,26 1,37 methylene
CH2 29,9 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 6,9 1 beta -C=C
0,01 general corrections 9,4 1 beta -C
CH2 1,26 1,37 methylene -2,5 1 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
-0,06 1 beta -C -0,4 general corrections
0,01 general corrections CH2 29,9 -2,3 aliphatic
CH2 1,26 1,37 methylene
0,00 1 alpha -C 18,2 2 alpha -C
-0,06 1 beta -C 6,9 1 beta -C=C
-0,05 general corrections 9,4 1 beta -C
CH3 0,88 0,86 methyl -2,5 1 gamma -C
0,05 1 beta -CC 0,6 2 delta -C
-0,03 general corrections -0,4 general corrections
H 5,43 5,25 1-ethylene CH2 29,0 -2,3 aliphatic
0,45 1 -C gem 18,2 2 alpha -C
-0,22 1 -C cis
-0,05 general corrections 18,8 2 beta -C
H 5,43 5,25 1-ethylene -2,8 1 gamma -C(=O)-O
-0,22 1 -C cis -2,5 1 gamma -C
0,45 1 -C gem 0,3 1 delta -C
-0,05 general corrections -0,7 general corrections
CH2 29,7 -2,3 aliphatic
1H NMR Coupling Constant Prediction 18,2 2 alpha -C
shift atom index coupling partner. constant and vector
18,8 2 beta -C
-2,1 1 gamma -C=C
11,87 20 -2,5 1 gamma -C
2,21 2 0,3 1 delta -C
3 7,1 H-CH-CH-H -0,7 general corrections
2,16 8 CH2 29,7 -2,3 aliphatic
21 6,2 H-CH-C(sp2)-H 18,2 2 alpha -C
7 7,1 H-CH-CH-H 18,8 2 beta -C
22 -1,0 H-CH>CH=C<H
2,16 11 -2,1 1 gamma -C=C
22 6,2 H-CH-C(sp2)-H -2,5 1 gamma -C
12 7,1 H-CH-CH-H 0,3 1 delta -C
21 -1,0 H-CH>CH=C<H -0,7 general corrections
1,54 3 CH2 29,4 -2,3 aliphatic
2 7,1 H-CH-CH-H 18,2 2 alpha -C
4 7,1 H-CH-CH-H 18,8 2 beta -C
1,29 7
8 7,1 H-CH-CH-H
-5,0 2 gamma -C
6 7,1 H-CH-CH-H 0,4 1 delta -C=C
1,29 12 0,0 1 delta -C(=O)-O
11 7,1 H-CH-CH-H -0,7 general corrections
13 7,1 H-CH-CH-H CH2 29,7 -2,3 aliphatic
1,33 4 18,2 2 alpha -C
3 7,1 H-CH-CH-H 18,8 2 beta -C
5 7,1 H-CH-CH-H -5,0 2 gamma -C
1,33 6
7 7,1 H-CH-CH-H 0,4 1 delta -C=C
5 7,1 H-CH-CH-H 0,3 1 delta -C
1,33 13 -0,7 general corrections
12 7,1 H-CH-CH-H CH2 29,3 -2,3 aliphatic
14 7,1 H-CH-CH-H 18,2 2 alpha -C
1,26 5 18,8 2 beta -C
4 7,1 H-CH-CH-H -5,0 2 gamma -C
6 7,1 H-CH-CH-H 0,3 1 delta -C
1,30 14
13 7,1 H-CH-CH-H -0,7 general corrections
15 7,1 H-CH-CH-H CH2 31,9 -2,3 aliphatic
1,26 15 18,2 2 alpha -C
14 7,1 H-CH-CH-H 18,8 2 beta -C
16 7,1 H-CH-CH-H -2,5 1 gamma -C
1,26 16 0,3 1 delta -C
15 7,1 H-CH-CH-H -0,6 general corrections
17 7,1 H-CH-CH-H
1,26 17 CH2 22,7 -2,3 aliphatic
16 7,1 H-CH-CH-H 18,2 2 alpha -C
18 8,0 H-CH-CH2-H 9,4 1 beta -C
0,88 18 -2,5 1 gamma -C
17 8,0 H-CH2-CH-H 0,3 1 delta -C
5,43 21 -0,4 general corrections
22 15,1 H>C=C>H CH3 14,1 -2,3 aliphatic
8 6,2 H-C(sp2)-CH-H 9,1 1 alpha -C
11 -1,0 H>C=CH<CH-H
5,43 22 9,4 1 beta -C
21 15,1 H>C=C>H -2,5 1 gamma -C
11 6,2 H-C(sp2)-CH-H 0,3 1 delta -C
8 -1,0 H>C=CH<CH-H 0,1 general corrections
14-methyl-8-hexadecenal
14-methyl-8-hexadecenal
O
(E)-14-methylhexadec-8-enal
Chemical Formula: C17H32O
Exact Mass: 252,25
Molecular Weight: 252,44
m/z: 252.25 (100.0%), 253.25 (18.4%), 254.25 (1.6%)
Elemental Analysis: C, 80.88; H, 12.78; O, 6.34
Boiling Point: 640,94 [K]
Melting Point: 302,77 [K]
Critical Temp: 757,09 [K]
Critical Pres: 13,56 [Bar]
Critical Vol: 978,5 [cm3/mol]
Gibbs Energy: 70,52 [kJ/mol]
Log P: 5,52
MR: 82,26 [cm3/mol]
Henry's Law: 1,3
Heat of Form: -367,85 [kJ/mol]
tPSA: 17.07
CLogP: 7.097
CMR: 8.0723
LogS: -4.867
pKa: N/A
ChemNMR 1H Estimation
ChemNMR 13C Estimation
5.43
0.86
H
20.7
0.99 1.40 1.25 2.16 1.29 1.33 2.38
10 8 6 4 2 0
PPM
220 200 180 160 140 120 100 80 60 40 20 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):
O-
O
-
O O
Bis(2-ethylhexyl)phthalate
3,4-bis(2-ethylhexyl)phthalate
Chemical Formula: C24H36O42-
Exact Mass: 388,26
Molecular Weight: 388,55
m/z: 194.13 (100.0%), 194.63 (26.0%), 195.13 (2.7%)
Elemental Analysis: C, 74.19; H, 9.34; O, 16.47
Boiling Point: 940,64 [K]
Melting Point: 570,78 [K]
Critical Temp: 889,46 [K]
Critical Pres: 10,82 [Bar]
Critical Vol: 1289,5 [cm3/mol]
Gibbs Energy: -133,24 [kJ/mol]
Log P: 7,29
MR:
Henry's Law: 1,24
Heat of Form: -725,11 [kJ/mol]
tPSA: 80.26
CLogP: 1.722
CMR: 11.2372
LogS: -6.179
pKa: 2.928, 2.932
ChemNMR 1H Estimation
0.88
13
1.31
ChemNMR C Estimation
1.25
14.1
1.55
1.19
1.68
23.0
0.99 29.6
11.9 131.9
1.25
0.88 1.68
O- 38.7
25.3 127.4
141.8
O O- 177.1 O
Bis(2-ethylhexyl)phthalate O O-
Bis(2-ethylhexyl)phthalate
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
9 8 7 6 5 4 3 2 1 0
PPM Protocol of the C-13 NMR Prediction: (Lib=S)
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): C 137,5 128,5 1-benzene
8,2 1 -C=O
-0,2 1 -C-C-C-C
1,2 1 -C=O
Node Shift Base + Inc. Comment (ppm rel. to TMS) -0,2 1 -C-C-C-C
C 140,7 128,5 1-benzene
CH 7,94 7,26 1-benzene 1,2 1 -C=O
10,9 1 -C-C-C-C
0,19 1 -C=O 0,5 1 -C=O
-0,10 1 -CC -0,2 1 -C-C-C-C
0,55 1 -C=O -0,2 general corrections
0,00 1 -CC C 129,5 128,5 1-benzene
0,04 general corrections 1,2 1 -C=O
-0,2 1 -C-C-C-C
CH 7,67 7,26 1-benzene 8,2 1 -C=O
0,28 1 -C=O -2,8 1 -C-C-C-C
0,00 1 -CC -5,4 general corrections
0,19 1 -C=O C 141,8 128,5 1-benzene
0,5 1 -C=O
-0,08 1 -CC -0,2 1 -C-C-C-C
0,02 general corrections 5,8 1 -C=O
CH2 2,60;2,345000 1,37 methylene 10,9 1 -C-C-C-C
1,22 1 alpha -1:C*C*C*C*C*C*1 -3,7 general corrections
CH 127,4 128,5 1-benzene
-0,12 2 beta -C 0,5 1 -C=O
CH2 2,60;2,345000 1,37 methylene -2,8 1 -C-C-C-C
1,22 1 alpha -1:C*C*C*C*C*C*1 1,2 1 -C=O
-0,12 2 beta -C -0,2 1 -C-C-C-C
CH 1,68 1,50 methine 0,2 general corrections
CH 131,9 128,5 1-benzene
0,38 1 beta -1:C*C*C*C*C*C*1 5,8 1 -C=O
-0,10 1 beta -C -0,2 1 -C-C-C-C
-0,10 1 beta -C 0,5 1 -C=O
CH 1,68 1,50 methine -0,2 1 -C-C-C-C
-2,5 general corrections
0,38 1 beta -1:C*C*C*C*C*C*1 C 177,1 193,0 1-carbonyl
-0,10 1 beta -C -3,0 1 -1:C*C*C*C*C*C*1
-0,10 1 beta -C ? 1 unknown substituent(s)
CH2 1,19 1,37 methylene -12,9 general corrections
C 170,8 193,0 1-carbonyl
-0,12 2 beta -C -3,0 1 -1:C*C*C*C*C*C*1
-0,06 1 beta -C ? 1 unknown substituent(s)
CH2 1,19 1,37 methylene -19,2 general corrections
-0,12 2 beta -C CH2 35,9 -2,3 aliphatic
24,3 1 alpha -1:C*C*C*C*C*C*1
-0,06 1 beta -C 9,1 1 alpha -C
CH2 1,55 1,37 methylene 18,8 2 beta -C
0,00 1 alpha -C -2,8 1 gamma -C(=O)-R
-0,12 2 beta -C -7,5 3 gamma -C
0,30 general corrections 0,0 1 delta -C(=O)-R
0,6 2 delta -C
CH2 1,55 1,37 methylene -4,3 general corrections
0,00 1 alpha -C CH2 38,7 -2,3 aliphatic
-0,12 2 beta -C 24,3 1 alpha -1:C*C*C*C*C*C*1
0,30 general corrections 9,1 1 alpha -C
18,8 2 beta -C
CH2 1,25 1,37 methylene -7,5 3 gamma -C
-0,06 1 beta -C 0,0 1 delta -C(=O)-R
-0,06 1 beta -C 0,6 2 delta -C
0,00 general corrections -4,3 general corrections
CH 41,4 -2,3 aliphatic
CH2 1,25 1,37 methylene 27,3 3 alpha -C
-0,06 1 beta -C 9,3 1 beta -1:C*C*C*C*C*C*1
-0,06 1 beta -C 18,8 2 beta -C
0,00 general corrections -2,5 1 gamma -C
0,0 1 delta -C(=O)-R
CH2 1,31 1,37 methylene 0,6 2 delta -C
0,00 1 alpha -C -9,8 general corrections
-0,06 1 beta -C CH 41,4 -2,3 aliphatic
CH2 1,31 1,37 methylene 27,3 3 alpha -C
0,00 1 alpha -C 9,3 1 beta -1:C*C*C*C*C*C*1
18,8 2 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
CH3 0,99 0,86 methyl 0,6 2 delta -C
0,05 1 beta -CC -9,8 general corrections
0,08 general corrections CH2 32,2 -2,3 aliphatic
18,2 2 alpha -C
CH3 0,99 0,86 methyl 28,2 3 beta -C
0,05 1 beta -CC -2,6 1 gamma -1:C*C*C*C*C*C*1
0,08 general corrections -5,0 2 gamma -C
CH3 0,88 0,86 methyl -4,3 general corrections
CH2 32,2 -2,3 aliphatic
0,05 1 beta -CC 18,2 2 alpha -C
-0,03 general corrections 28,2 3 beta -C
CH3 0,88 0,86 methyl -2,6 1 gamma -1:C*C*C*C*C*C*1
0,05 1 beta -CC -5,0 2 gamma -C
-0,03 general corrections -4,3 general corrections
CH2 25,3 -2,3 aliphatic
18,2 2 alpha -C
1H NMR Coupling Constant Prediction 18,8 2 beta -C
-2,6 1 gamma -1:C*C*C*C*C*C*1
shift atom index coupling partner. constant and vector -2,5 1 gamma -C
0,3 1 delta -C
-4,6 general corrections
7,94 8 CH2 25,3 -2,3 aliphatic
7 7,5 H-C*C-H 18,2 2 alpha -C
7,67 7 18,8 2 beta -C
-2,6 1 gamma -1:C*C*C*C*C*C*1
8 7,5 H-C*C-H -2,5 1 gamma -C
2,47 13 diastereotopic -12,4 H-C-H 0,3 1 delta -C
14 7,0 H-CH-C-H -4,6 general corrections
2,47 21 diastereotopic -12,4 H-C-H CH2 29,6 -2,3 aliphatic
22 7,0 H-CH-C-H 18,2 2 alpha -C
18,8 2 beta -C
1,68 14 -5,0 2 gamma -C
13 7,0 H-C-CH-H 0,3 1 delta -1:C*C*C*C*C*C*1
15 7,0 H-C-CH-H 0,3 1 delta -C
19 7,0 H-C-CH-H -0,7 general corrections
CH2 29,6 -2,3 aliphatic
1,68 22 18,2 2 alpha -C
21 7,0 H-C-CH-H 18,8 2 beta -C
23 7,0 H-C-CH-H -5,0 2 gamma -C
27 7,0 H-C-CH-H 0,3 1 delta -1:C*C*C*C*C*C*1
0,3 1 delta -C
1,19 15 -0,7 general corrections
14 7,0 H-CH-C-H CH2 23,0 -2,3 aliphatic
16 7,1 H-CH-CH-H 18,2 2 alpha -C
1,19 23 9,4 1 beta -C
-2,5 1 gamma -C
22 7,0 H-CH-C-H 0,6 2 delta -C
24 7,1 H-CH-CH-H -0,4 general corrections
1,55 19 CH2 23,0 -2,3 aliphatic
14 7,0 H-CH-C-H 18,2 2 alpha -C
20 8,0 H-CH-CH2-H 9,4 1 beta -C
-2,5 1 gamma -C
1,55 27 0,6 2 delta -C
22 7,0 H-CH-C-H -0,4 general corrections
28 8,0 H-CH-CH2-H CH3 11,9 -2,3 aliphatic
1,25 16 9,1 1 alpha -C
9,4 1 beta -C
15 7,1 H-CH-CH-H -5,0 2 gamma -C
17 7,1 H-CH-CH-H 0,3 1 delta -1:C*C*C*C*C*C*1
1,25 24 0,3 1 delta -C
23 7,1 H-CH-CH-H 0,1 general corrections
CH3 11,9 -2,3 aliphatic
25 7,1 H-CH-CH-H 9,1 1 alpha -C
1,31 17 9,4 1 beta -C
16 7,1 H-CH-CH-H -5,0 2 gamma -C
18 8,0 H-CH-CH2-H 0,3 1 delta -1:C*C*C*C*C*C*1
0,3 1 delta -C
1,31 25 0,1 general corrections
24 7,1 H-CH-CH-H CH3 14,1 -2,3 aliphatic
26 8,0 H-CH-CH2-H 9,1 1 alpha -C
0,99 20 9,4 1 beta -C
19 8,0 H-CH2-CH-H -2,5 1 gamma -C
0,3 1 delta -C
0,99 28 0,1 general corrections
27 8,0 H-CH2-CH-H CH3 14,1 -2,3 aliphatic
0,88 18 9,1 1 alpha -C
17 8,0 H-CH2-CH-H 9,4 1 beta -C
-2,5 1 gamma -C
0,88 26 0,3 1 delta -C
25 8,0 H-CH2-CH-H 0,1 general corrections
Benzyl isothiocynate
N
C
S
Benzyl Isothiocyanate
(isothiocyanatomethyl)benzene
Chemical Formula: C8H7NS
Exact Mass: 149,03
Molecular Weight: 149,21
m/z: 149.03 (100.0%), 150.03 (8.7%), 151.03 (4.5%)
Elemental Analysis: C, 64.40; H, 4.73; N, 9.39; S, 21.49
Boiling Point: 583,97 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 2,27
MR: 45,53 [cm3/mol]
Henry's Law: 2,03
Heat of Form:
tPSA: 12.36
CLogP: 3.204
CMR: 4.6994
LogS: -2.965
pKa: N/A
ChemNMR 13C Estimation
128.6
7.36 138.9
N 128.6
7.36 7.29
C 47.5 127.9
128.6
N 7.36 S
C 4.85 7.36 Benzyl Isothiocyanate
S
Benzyl Isothiocyanate
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
8 7 6 5 4 3 2 1 0
PPM
Node Shift Base + Inc. Comment (ppm rel. to TMS) 140 120 100 80 60 40 20 0
CH 7,36 7,26 1-benzene PPM
-0,12 1 -C
0,22 general corrections
CH 7,36 7,26 1-benzene
-0,12 1 -C
0,22 general corrections Protocol of the C-13 NMR Prediction: (Lib=S)
CH 7,36 7,26 1-benzene
-0,05 1 -C
0,15 general corrections
CH 7,36 7,26 1-benzene Node Shift Base + Inc. Comment (ppm rel. to TMS)
-0,05 1 -C
0,15 general corrections
CH 7,29 7,26 1-benzene C 138,9 128,5 1-benzene
-0,10 1 -C
0,13 general corrections 9,2 1 -C
CH2 4,85 1,37 methylene 1,2 general corrections
1,22 1 alpha -1:C*C*C*C*C*C*1 CH 127,9 128,5 1-benzene
2,20 1 alpha -N=C=S
0,06 general corrections 0,7 1 -C
-1,3 general corrections
1H NMR Coupling Constant Prediction
CH 127,9 128,5 1-benzene
shift atom index coupling partner. constant and vector 0,7 1 -C
7,36 7
-1,3 general corrections
6 7,5 H-C*C-H CH 128,6 128,5 1-benzene
3 1,5 H-C*C*C-H -0,1 1 -C
5 1,5 H-C*CH*C-H
7,36 3 0,2 general corrections
4 7,5 H-C*C-H CH 128,6 128,5 1-benzene
7 1,5 H-C*C*C-H
5 1,5 H-C*CH*C-H -0,1 1 -C
7,36 4 0,2 general corrections
3 7,5 H-C*C-H CH 125,7 128,5 1-benzene
5 7,5 H-C*C-H
6 1,5 H-C*CH*C-H -3,0 1 -C
7,36 6 0,2 general corrections
7 7,5 H-C*C-H
5 7,5 H-C*C-H C 128,6 500,0 no substructure found
4 1,5 H-C*CH*C-H 128,6 general corrections
7,29 5
4 7,5 H-C*C-H
CH2 47,5 -2,3 aliphatic
6 7,5 H-C*C-H 24,3 1 alpha -1:C*C*C*C*C*C*1
3 1,5 H-C*CH*C-H 31,3 1 alpha -N=C=S
7 1,5 H-C*CH*C-H
4,85 1 -5,8 general corrections
Cis-Vaccenic Acid
O
OH
Cis-Vaccenic acid
(Z)-octadec-11-enoic acid
Chemical Formula: C18H34O2
Exact Mass: 282,26
Molecular Weight: 282,47
m/z: 282.26 (100.0%), 283.26 (19.5%), 284.26 (1.8%)
Elemental Analysis: C, 76.54; H, 12.13; O, 11.33
Boiling Point: 761,11 [K]
Melting Point: 447,64 [K]
Critical Temp: 816,32 [K]
Critical Pres: 12,71 [Bar]
Critical Vol: 1047,5 [cm3/mol]
Gibbs Energy: -163,01 [kJ/mol]
Log P: 6,29
MR: 87,06 [cm3/mol]
Henry's Law: 3,58
Heat of Form: -647,9 [kJ/mol]
tPSA: 37.3
CLogP: 7.786
CMR: 8.6892
LogS: -4.754
pKa: 4.702
ChemNMR 1H Estimation
0.88
1.33
1.29 O
5.34 14.1 31.9 29.9 130.6 130.6 29.9 29.7 29.3 24.7
H 2.16 178.4
O
22.7 29.4 27.7 27.7 29.7 29.6 29.0 34.0
OH
1.29 1.30 1.26 1.54
Cis-vaccenic-acid
5.34
H 2.16 1.33 1.26 1.33 2.21
OH11.87
Cis-vaccenic-acid Estimation quality is indicated by color: good, medium, rough
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): Protocol of the C-13 NMR Prediction: (Lib=S)
2,2'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)3,7,12,16-
tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-
diyl)bis(1,3,3-trimethylcyclohex-1-ene) 13
ChemNMR C Estimation
6.51 6.51 6.51 6.23 6.51 6.23 6.51
2.05 H 2.12 H 2.12 H H H H H
2,2'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)3,7,12,16-tetramethyloctadeca-
1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(1,3,3-trimethylcyclohex-1-ene)
28.0
40.1
5.43
H 21.3 13.6 13.6
28.0 34.4
O-
O
Ethyl-oleate
(Z)-2-ethyloctadec-9-enoate
Chemical Formula: C20H37O2-
Exact Mass: 309,28
Molecular Weight: 309,51
m/z: 309.28 (100.0%), 310.28 (21.6%), 311.29 (2.2%)
Elemental Analysis: C, 77.61; H, 12.05; O, 10.34
Boiling Point: 736,51 [K]
Melting Point: 383,11 [K]
Critical Temp: 791,82 [K]
Critical Pres: 11,2 [Bar]
Critical Vol: 1144,5 [cm3/mol]
Gibbs Energy: 13,76 [kJ/mol]
Log P: 7,18
MR:
Henry's Law: 1,71
Heat of Form: -533,18 [kJ/mol]
tPSA: 40.13
CLogP: 4.624
CMR: 9.5281
LogS: -5.267
pKa: 4.789
1
ChemNMR H Estimation
0.94
1.73
O
5.34
Ethyl-oleate2.16
H
13
ChemNMR C Estimation
1.29
1.33
25.1
1.30
1.26
22.7 29.3 29.7 27.7 27.7 29.7 26.8
47.1
1.26 14.1
1.26 31.9 29.7 29.9 130.6 130.6 29.9 29.7 31.0
0.88 Ethyl-oleate
Estimation quality is indicated by color: good, medium, rough Estimation quality is indicated by color: good, medium, rough
6 5 4 3 2 1 0
PPM
180 160 140 120 100 80 60 40 20 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):
CH 2,16 1,50 methine Node Shift Base + Inc. Comment (ppm rel. to TMS)
0,86 1 alpha -C=O
-0,10 1 beta -C
-0,10 1 beta -C C 179,8 193,0 1-carbonyl
CH2 2,16 1,37 methylene 10,7 1 -C(C)C
0,63 1 alpha -C=C ? 1 unknown substituent(s)
-0,06 1 beta -C -23,9 general corrections
0,22 general corrections CH 130,6 123,3 1-ethylene
CH2 2,16 1,37 methylene 17,3 1 -C-C-C-C
0,63 1 alpha -C=C -8,9 1 -C-C-C-C
-0,06 1 beta -C -1,1 general corrections
0,22 general corrections CH 130,6 123,3 1-ethylene
CH2 1,54 1,37 methylene -8,9 1 -C-C-C-C
0,29 1 beta -C=O 17,3 1 -C-C-C-C
-0,06 1 beta -C -1,1 general corrections
-0,06 1 beta -C CH 47,1 -2,3 aliphatic
CH2 1,73 1,37 methylene 22,0 1 alpha -C(=O)-R
0,00 1 alpha -C
0,29 1 beta -C=O 18,2 2 alpha -C
-0,06 1 beta -C 18,8 2 beta -C
0,13 general corrections -2,5 1 gamma -C
CH2 1,29 1,37 methylene 0,3 1 delta -C
0,00 1 beta -C=C -7,4 general corrections
-0,06 1 beta -C CH2 27,7 -2,3 aliphatic
-0,02 general corrections 19,5 1 alpha -C=C
CH2 1,29 1,37 methylene 9,1 1 alpha -C
0,00 1 beta -C=C 9,4 1 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
-0,02 general corrections 0,6 2 delta -C
CH2 1,25 1,37 methylene -3,6 general corrections
-0,06 1 beta -C CH2 27,7 -2,3 aliphatic
-0,06 1 beta -C 19,5 1 alpha -C=C
0,00 general corrections
CH2 1,33 1,37 methylene 9,1 1 alpha -C
-0,06 1 beta -C 9,4 1 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
0,08 general corrections 0,6 2 delta -C
CH2 1,33 1,37 methylene -3,6 general corrections
-0,06 1 beta -C CH2 31,0 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,08 general corrections 3,0 1 beta -C(=O)-R
CH2 1,25 1,37 methylene 18,8 2 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
-0,06 1 beta -C 0,3 1 delta -C
0,00 general corrections -2,0 general corrections
CH2 1,30 1,37 methylene CH2 25,1 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 3,0 1 beta -C(=O)-R
0,05 general corrections
CH2 1,26 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
-0,06 1 beta -C 0,3 1 delta -C
0,01 general corrections -1,0 general corrections
CH2 1,26 1,37 methylene CH2 29,9 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 6,9 1 beta -C=C
0,01 general corrections 9,4 1 beta -C
CH2 1,26 1,37 methylene -2,5 1 gamma -C
0,00 1 alpha -C 0,6 2 delta -C
-0,06 1 beta -C -0,4 general corrections
-0,05 general corrections CH2 29,9 -2,3 aliphatic
CH3 0,94 0,86 methyl 18,2 2 alpha -C
0,05 1 beta -CC 6,9 1 beta -C=C
0,03 general corrections
CH3 0,88 0,86 methyl
9,4 1 beta -C
0,05 1 beta -CC -2,5 1 gamma -C
-0,03 general corrections 0,6 2 delta -C
H 5,34 5,25 1-ethylene -0,4 general corrections
0,45 1 -C gem CH2 26,8 -2,3 aliphatic
-0,28 1 -C trans 18,2 2 alpha -C
-0,08 general corrections 18,8 2 beta -C
H 5,34 5,25 1-ethylene -2,8 1 gamma -C(=O)-R
-0,28 1 -C trans -5,0 2 gamma -C
0,45 1 -C gem 0,6 2 delta -C
-0,08 general corrections -0,7 general corrections
CH2 29,7 -2,3 aliphatic
1H NMR Coupling Constant Prediction 18,2 2 alpha -C
18,8 2 beta -C
shift atom index coupling partner. constant and vector -2,1 1 gamma -C=C
2,16 2 -2,5 1 gamma -C
3 7,0 H-C-CH-H 0,3 1 delta -C
21 7,0 H-C-CH-H -0,7 general corrections
2,16 8 CH2 29,7 -2,3 aliphatic
23 6,2 H-CH-C(sp2)-H 18,2 2 alpha -C
7 7,1 H-CH-CH-H 18,8 2 beta -C
24 -1,0 H-CH>CH=C>H -2,1 1 gamma -C=C
2,16 11 -2,5 1 gamma -C
24 6,2 H-CH-C(sp2)-H 0,3 1 delta -C
12 7,1 H-CH-CH-H -0,7 general corrections
23 -1,0 H-CH>CH=C>H CH2 29,7 -2,3 aliphatic
1,54 3 18,2 2 alpha -C
2 7,0 H-CH-C-H 18,8 2 beta -C
4 7,1 H-CH-CH-H -5,0 2 gamma -C
1,73 21
0,4 1 delta -C=C
2 7,0 H-CH-C-H
22 8,0 H-CH-CH2-H 0,0 1 delta -C(=O)-R
1,29 7 0,3 1 delta -C
8 7,1 H-CH-CH-H -0,7 general corrections
6 7,1 H-CH-CH-H CH2 29,7 -2,3 aliphatic
1,29 12 18,2 2 alpha -C
11 7,1 H-CH-CH-H 18,8 2 beta -C
13 7,1 H-CH-CH-H -5,0 2 gamma -C
1,25 4 0,4 1 delta -C=C
3 7,1 H-CH-CH-H 0,3 1 delta -C
5 7,1 H-CH-CH-H -0,7 general corrections
1,33 6 CH2 29,3 -2,3 aliphatic
7 7,1 H-CH-CH-H 18,2 2 alpha -C
5 7,1 H-CH-CH-H 18,8 2 beta -C
1,33 13 -5,0 2 gamma -C
12 7,1 H-CH-CH-H
14 7,1 H-CH-CH-H 0,3 1 delta -C
1,25 5 -0,7 general corrections
4 7,1 H-CH-CH-H CH2 31,9 -2,3 aliphatic
6 7,1 H-CH-CH-H 18,2 2 alpha -C
1,30 14 18,8 2 beta -C
13 7,1 H-CH-CH-H -2,5 1 gamma -C
15 7,1 H-CH-CH-H 0,3 1 delta -C
1,26 15 -0,6 general corrections
14 7,1 H-CH-CH-H CH2 22,7 -2,3 aliphatic
16 7,1 H-CH-CH-H 18,2 2 alpha -C
1,26 16 9,4 1 beta -C
15 7,1 H-CH-CH-H -2,5 1 gamma -C
17 7,1 H-CH-CH-H 0,3 1 delta -C
1,26 17 -0,4 general corrections
16 7,1 H-CH-CH-H CH3 11,3 -2,3 aliphatic
18 8,0 H-CH-CH2-H
0,94 22 9,1 1 alpha -C
21 8,0 H-CH2-CH-H 9,4 1 beta -C
0,88 18 -2,8 1 gamma -C(=O)-R
17 8,0 H-CH2-CH-H -2,5 1 gamma -C
5,34 23 0,3 1 delta -C
24 10,9 H>C=C<H 0,1 general corrections
8 6,2 H-C(sp2)-CH-H CH3 14,1 -2,3 aliphatic
11 -1,0 H>C=CH>CH-H 9,1 1 alpha -C
5,34 24 9,4 1 beta -C
23 10,9 H>C=C<H -2,5 1 gamma -C
11 6,2 H-C(sp2)-CH-H 0,3 1 delta -C
8 -1,0 H>C=CH>CH-H 0,1 general corrections
Kaempferol
OH
HO O
OH
OH O
Kaempferol
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Chemical Formula: C15H10O6
Exact Mass: 286,05
Molecular Weight: 286,24
m/z: 286.05 (100.0%), 287.05 (16.2%), 288.05 (1.2%), 288.05 (1.2%)
Elemental Analysis: C, 62.94; H, 3.52; O, 33.54
Boiling Point: 1054,75 [K]
Melting Point: 858,9 [K]
Critical Temp: 987,27 [K]
Critical Pres: 63,8 [Bar]
Critical Vol: 690,5 [cm3/mol]
Gibbs Energy: -451,72 [kJ/mol]
Log P: 0,74
MR: 74,7 [cm3/mol]
Henry's Law: 21,32
Heat of Form: -723,38 [kJ/mol]
tPSA: 107.22
CLogP: 2.09989
CMR: 7.2866
LogS: -3.552
pKa: 12.029, 6.882, 12.652, 8.930
ChemNMR 1H Estimation
13
6.65 9.68 ChemNMR C Estimation
OH
7.48
115.8
OH
10.18 6.02 129.2 157.7
HO O 6.65
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): Node Shift Base + Inc. Comment (ppm rel. to TMS)
O O
HO
O
HO OH
OH
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl-2,6-di,ethylbenzoate
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 2,6-diethylbenzoate
Chemical Formula: C17H24O7
Exact Mass: 340,15
Molecular Weight: 340,37
m/z: 340.15 (100.0%), 341.16 (18.4%), 342.16 (1.6%), 342.16 (1.4%)
Elemental Analysis: C, 59.99; H, 7.11; O, 32.90
Boiling Point: 1079,96 [K]
Melting Point: 634,91 [K]
Critical Temp: 966,57 [K]
Critical Pres: 22,42 [Bar]
Critical Vol: 931,5 [cm3/mol]
Gibbs Energy: -764,75 [kJ/mol]
Log P: 1,56
MR: 87,03 [cm3/mol]
Henry's Law: 13,06
Heat of Form: -1265,86 [kJ/mol]
tPSA: 116.45
CLogP: 2.06205
CMR: 8.5673
LogS: -2.645
pKa: 14.442, 16.833, 21.119, 12.742
ChemNMR 1H Estimation
13
7.07
ChemNMR C Estimation
2.48
7.64
18.8 128.3
130.3
3.57;3.51 133.3
O O 7.07
3.60 6.77
3.94
HO 61.9
O O 134.1
128.3
81.4 98.5 165.9
HO 133.3
3.60 4.29
O 2.48
3.70 71.2 73.9
4.88
HO OH4.77 O
18.8
76.7
HO OH
OH
4.71 OH
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl2,6-dimethylbenzoate
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl2,6-dimethylbenzoate
Estimation quality is indicated by color: good, medium, rough Estimation quality is indicated by color: good, medium, rough
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH
n-hexadecanoic acid
palmitic acid
Chemical Formula: C16H32O2
Exact Mass: 256,24
Molecular Weight: 256,43
m/z: 256.24 (100.0%), 257.24 (17.3%), 258.25 (1.4%)
Elemental Analysis: C, 74.94; H, 12.58; O, 12.48
Boiling Point: 711,19 [K]
Melting Point: 430,18 [K]
Critical Temp: 788,77 [K]
Critical Pres: 14,08 [Bar]
Critical Vol: 955,5 [cm3/mol]
Gibbs Energy: -260,07 [kJ/mol]
Log P: 5,77
MR: 76,49 [cm3/mol]
Henry's Law: 3,22
Heat of Form: -723,84 [kJ/mol]
tPSA: 37.3
CLogP: 7.212
CMR: 7.787
LogS: -4.329
pKa: 4.702
ChemNMR 1H Estimation
ChemNMR 13C Estimation
O
12 10 8 6 4 2 0
PPM
HO OH
N O
H
O O
O-ethyl (4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-
yl)oxyl)benzyl)carbamothioate
O-ethyl (4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-
yl)oxy)benzyl)carbamothioate
Chemical Formula: C16H23NO6S
Exact Mass: 357,12
Molecular Weight: 357,42
m/z: 357.12 (100.0%), 358.13 (17.3%), 359.12 (4.5%), 359.13 (1.4%), 359.13 (1.2%)
Elemental Analysis: C, 53.77; H, 6.49; N, 3.92; O, 26.86; S, 8.97
Boiling Point: 1097,46 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 1,39
MR: 91,54 [cm3/mol]
Henry's Law: 0
Heat of Form:
tPSA: 100.41
CLogP: 1.41685
CMR: 9.3284
LogS: -2.55
pKa: 18.998, 13.036, 16.766
13
ChemNMR C Estimation
ChemNMR 1H Estimation
OH S
4.51
OH S 130.1 47.5 67.4
HO OH
70.5 189.8
114.2
4.88 4.77 7.12 4.40 3.58 73.7 73.4 129.5 N O 14.9
HO OH H
3.70
6.89
3.60 4.20 N O 1.23 74.2 105.9
H 155.4 130.1
16.67 O O
17.0 114.2
3.70 5.80
7.12 O-ethyl (4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-
1.11 O O yl)oxyl)benzyl)carbamothioate
6.89
O-ethyl (4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-
yl)oxyl)benzyl)carbamothioate
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
Node Shift Base + Inc. Comment (ppm rel. to TMS) CH 105,9 -4,9 tetrahydropyran
9,1 1 alpha -C from aliphatic
OH 4,77 4,20 alcohol 98,0 2 alpha -O from aliphatic
0,60 1 -1:CC(O)OCCC-1 9,3 1 beta -1:C*C*C*C*C*C*1 from aliphatic
-0,03 general corrections 18,8 2 beta -C from aliphatic
OH 4,88 4,20 alcohol 10,1 1 beta -O from aliphatic
0,57 1 -1:CC(O)C(O)C(O)OC-1 -5,0 2 gamma -C from aliphatic
0,11 general corrections -6,2 1 gamma -O from aliphatic
OH 4,51 4,20 alcohol 0,3 1 delta -O from aliphatic
0,20 1 -CC(O)CO -23,6 general corrections
0,11 general corrections CH 74,2 -4,9 tetrahydropyran
NH 16,67 1,50 sec amine 18,2 2 alpha -C from aliphatic
0,84 1 -C-C*R 49,0 1 alpha -O from aliphatic
7,10 1 -C=S 18,8 2 beta -C from aliphatic
7,23 general corrections 10,1 1 beta -O from aliphatic
CH 5,80 3,60 tetrahydropyran -2,5 1 gamma -C from aliphatic
2,20 1 alpha -O-1:C*C*C*C*C*C*1 from methine -12,4 2 gamma -O from aliphatic
0,00 1 beta -O from methine 0,3 1 delta -1:C*C*C*C*C*C*1 from aliphatic
CH 3,70 3,60 tetrahydropyran 0,3 1 delta -O from aliphatic
0,10 1 alpha -C from methine -2,7 general corrections
0,00 1 beta -O from methine C 155,4 128,5 1-benzene
CH 4,20 1,60 tetrahydropyran 30,3 1 -OCC
2,10 1 alpha -O from methine -2,0 1 -C-N
0,50 1 beta -O-1:C*C*C*C*C*C*1 from methine -1,4 general corrections
0,00 1 beta -O from methine CH 73,4 -7,5 tetrahydropyran
CH 3,60 1,60 tetrahydropyran 18,2 2 alpha -C from aliphatic
2,10 1 alpha -O from methine 49,0 1 alpha -O from aliphatic
-0,10 1 beta -C from methine 9,4 1 beta -C from aliphatic
0,00 1 beta -O from methine 30,3 3 beta -O from aliphatic
CH 3,70 1,60 tetrahydropyran -2,6 1 gamma -1:C*C*C*C*C*C*1 from aliphatic
2,10 1 alpha -O from methine -2,5 1 gamma -C from aliphatic
0,00 1 beta -O from methine -6,2 1 gamma -O from aliphatic
0,00 1 beta -O from methine 0,3 1 delta -C from aliphatic
CH 6,89 7,26 1-benzene -15,0 general corrections
-0,38 1 -O-C CH 73,7 -7,5 tetrahydropyran
0,03 1 -C-N 18,2 2 alpha -C from aliphatic
-0,02 general corrections 49,0 1 alpha -O from aliphatic
CH 7,12 7,26 1-benzene 18,8 2 beta -C from aliphatic
0,00 1 -O-C 20,2 2 beta -O from aliphatic
0,00 1 -C-N -2,5 1 gamma -C from aliphatic
-0,14 general corrections -6,2 1 gamma -O from aliphatic
CH 6,89 7,26 1-benzene 0,3 1 delta -O from aliphatic
-0,38 1 -O-C -16,6 general corrections
0,03 1 -C-N CH 70,5 -5,9 tetrahydropyran
-0,02 general corrections 18,2 2 alpha -C from aliphatic
CH 7,12 7,26 1-benzene 49,0 1 alpha -O from aliphatic
0,00 1 -O-C 18,8 2 beta -C from aliphatic
0,00 1 -C-N 20,2 2 beta -O from aliphatic
-0,14 general corrections -2,5 1 gamma -C from aliphatic
CH2 3,58 1,37 methylene -12,4 2 gamma -O from aliphatic
0,00 1 alpha -C 0,3 1 delta -1:C*C*C*C*C*C*1 from aliphatic
2,20 1 alpha -O -15,2 general corrections
0,01 general corrections C 129,5 128,5 1-benzene
CH2 4,40 1,37 methylene -8,4 1 -OCC
1,22 1 alpha -1:C*C*C*C*C*C*1 13,9 1 -C-N
1,80 1 alpha -N-C=R -4,5 general corrections
0,01 general corrections CH 114,2 128,5 1-benzene
CH3 1,11 0,86 methyl -14,3 1 -OCC
0,25 1 beta -O-C -0,2 1 -C-N
0,05 1 beta -CC
0,2 general corrections
-0,05 general corrections
CH 130,1 128,5 1-benzene
CH3 1,23 0,86 methyl
0,6 1 -OCC
0,40 1 beta -O-C=R
-1,4 1 -C-N
-0,03 general corrections
2,4 general corrections
1H NMR Coupling Constant Prediction CH 114,2 128,5 1-benzene
-14,3 1 -OCC
shift atom index coupling partner. constant and vector -0,2 1 -C-N
0,2 general corrections
4,77 22 CH 130,1 128,5 1-benzene
4,88 20 0,6 1 -OCC
4,51 21 -1,4 1 -C-N
16,67 2 2,4 general corrections
5,80 13 C 189,8 191,5 1-thiocarboxyl
14 7,0 H-C-C-H ? 1 unknown substituent(s)
3,70 17 -7,5 1 -C from O-thiocarboxyl
16 7,0 H-C-C-H ? 1 unknown substituent(s) from 1-thioamide
19 6,8 H-C-CH2-H -34,5 1 -N from 1-thiocarbonyl
4,20 14 40,3 general corrections
13 7,0 H-C-C-H CH2 67,4 -2,3 aliphatic
15 7,0 H-C-C-H 9,1 1 alpha -C
3,60 16 49,0 1 alpha -O
17 7,0 H-C-C-H 7,7 1 beta -C(=S)-N
15 7,0 H-C-C-H 0,3 1 delta -C
3,70 15 3,6 general corrections
14 7,0 H-C-C-H CH2 47,5 -2,3 aliphatic
16 7,0 H-C-C-H 24,3 1 alpha -1:C*C*C*C*C*C*1
6,89 10 28,3 1 alpha -N
11 7,5 H-C*C-H 8,0 1 beta -C=S
8 1,5 H-C*C*C-H -6,2 1 gamma -O
7,12 11 0,3 1 delta -C
10 7,5 H-C*C-H -4,9 general corrections
7 1,5 H-C*C*C-H CH3 17,0 -2,3 aliphatic
6,89 8 9,1 1 alpha -C
7 7,5 H-C*C-H 9,4 1 beta -C
10 1,5 H-C*C*C-H 10,1 1 beta -O
7,12 7 -5,0 2 gamma -C
8 7,5 H-C*C-H -6,2 1 gamma -O
11 1,5 H-C*C*C-H 0,3 1 delta -C
3,58 23 0,6 2 delta -O
24 8,0 H-CH-CH2-H 1,0 general corrections
4,40 5 CH3 14,9 -2,3 aliphatic
1,11 19 9,1 1 alpha -C
17 6,8 H-CH2-C-H 10,1 1 beta -O
1,23 24 -2,5 1 gamma -C(=S)-N
23 8,0 H-CH2-CH-H 0,5 general corrections
Niazirin
2-(4-(((2S,3R,4R,5R,6S)3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
OH
HO OH
O O
2-(4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
Chemical Formula: C14H17NO5
Exact Mass: 279,11
Molecular Weight: 279,29
m/z: 279.11 (100.0%), 280.11 (15.1%), 281.12 (1.1%), 281.11 (1.0%)
Elemental Analysis: C, 60.21; H, 6.14; N, 5.02; O, 28.64
Boiling Point: 980,44 [K]
Melting Point: 572,65 [K]
Critical Temp: 902,78 [K]
Critical Pres: 26,35 [Bar]
Critical Vol: 762,5 [cm3/mol]
Gibbs Energy: -305,01 [kJ/mol]
Log P: 0,64
MR: 70,09 [cm3/mol]
Henry's Law: 14,33
Heat of Form: -690,3 [kJ/mol]
tPSA: 102.94
CLogP: -0.0481512
CMR: 7.001
LogS: -1.326
pKa: 18.998, 13.036, 16.767
ChemNMR 13C Estimation
ChemNMR 1H Estimation
OH
4.51
OH
22.9 129.4
HO 70.5
OH
4.33 7.16 4.77 4.88 122.9 116.9
HO OH 117.8 73.4 73.7
3.70
6.81
4.20 3.60
N
156.7 105.9 74.2
N 129.4
7.16
5.80 3.70
116.9
O O 17.0
O O 1.11 2-(4-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-
6.81
2-(4-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2- yl)oxy)phenyl)acetonitrile
yl)oxy)phenyl)acetonitrile Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
O
Si Si
O O
Si Si
O O
Si Si
O O O O
Si Si Si
2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-octadecamethyl-1,3,5,7,9,11,13,15,17-nonaoxa-
2,4,6,8,10,12,14,16,18-nonasilacyclooctadecane
Chemical Formula: C18H54O9Si9
Exact Mass: 666,17
Molecular Weight: 667,39
m/z: 666.17 (100.0%), 667.17 (45.7%), 668.17 (30.1%), 667.17 (19.5%), 669.17 (12.2%), 668.17
(9.3%), 668.17 (4.9%), 670.16 (4.0%), 668.17 (4.0%), 669.17 (3.3%), 669.17 (2.6%), 668.17
(1.8%), 668.18 (1.8%), 670.17 (1.7%), 669.17 (1.3%), 670.17 (1.3%)
Elemental Analysis: C, 32.39; H, 8.16; O, 21.58; Si, 37.87
Boiling Point: 994,07 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P:
MR:
Henry's Law: 0
Heat of Form:
tPSA: 83.07
CLogP: -99.99
CMR: 16.5762
LogS: -8.582
pKa: N/A
ChemNMR 1H Estimation
0.14 0.14
O
13
0.14 Si Si 0.14 ChemNMR C Estimation
O
O O 5.3 Si Si 5.3
O O
5.3
O O O O
5.3 Si Si 5.3
0.14 Si Si 0.14
O O O O
Si Si Si
6 5 4 3 2 1 0
PPM
OH
octadecanoic acid
stearic acid
Chemical Formula: C18H36O2
Exact Mass: 284,27
Molecular Weight: 284,48
m/z: 284.27 (100.0%), 285.27 (19.5%), 286.28 (1.8%)
Elemental Analysis: C, 76.00; H, 12.76; O, 11.25
Boiling Point: 756,95 [K]
Melting Point: 452,72 [K]
Critical Temp: 809,65 [K]
Critical Pres: 12,25 [Bar]
Critical Vol: 1067,5 [cm3/mol]
Gibbs Energy: -243,23 [kJ/mol]
Log P: 6,61
MR: 85,69 [cm3/mol]
Henry's Law: 2,98
Heat of Form: -765,12 [kJ/mol]
tPSA: 37.3
CLogP: 8.27
CMR: 8.7146
LogS: -5.006
pKa: 4.702
ChemNMR 13C Estimation
ChemNMR 1H Estimation
O
O
22.7 29.3 29.6 29.6 29.6 29.6 29.3 24.7
1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.54 178.4
14.1 31.9 29.6 29.6 29.6 29.6 29.6 29.0 34.0
OH
OH11.87
0.88 1.26 1.26 1.26 1.26 1.26 1.30 1.33 2.21 octadecanoic acid
octadecanoic acid
Estimation quality is indicated by color: good, medium, rough Estimation quality is indicated by color: good, medium, rough
12 10 8 6 4 2 0
PPM
180 160 140 120 100 80 60 40 20 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):
Node Shift Base + Inc. Comment (ppm rel. to TMS) Protocol of the C-13 NMR Prediction: (Lib=S)
HO
Phytol
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Chemical Formula: C20H40O
Exact Mass: 296,31
Molecular Weight: 296,54
m/z: 296.31 (100.0%), 297.31 (21.6%), 298.31 (2.2%)
Elemental Analysis: C, 81.01; H, 13.60; O, 5.40
Boiling Point: 752,1 [K]
Melting Point: 311,44 [K]
Critical Temp: 777,23 [K]
Critical Pres: 11,37 [Bar]
Critical Vol: 1137,5 [cm3/mol]
Gibbs Energy: 45,05 [kJ/mol]
Log P: 6,96
MR: 97,17 [cm3/mol]
Henry's Law: 599,77
Heat of Form: -516,77 [kJ/mol]
tPSA: 20.23
CLogP: 8.483
CMR: 9.5811
LogS: -5.139
pKa: 14.594
ChemNMR 1H Estimation ChemNMR 13
C Estimation
4.18 1.31 1.40 1.25 1.40 1.25 1.62 58.9 139.2 24.9 33.3 24.6 33.2 24.3 28.1
5.05
HO 0.91
1.94 1.19 1.19 1.19 1.19 1.19 HO 23.2
Phytol 123.9 39.6 37.8 37.7 37.7 37.7 39.9
Phytol
H
5.39
6 5 4 3 2 1 0
140 120 100 80 60 40 20 0
PPM PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): Protocol of the C-13 NMR Prediction: (Lib=S)
Node Shift Base + Inc. Comment (ppm rel. to TMS) Node Shift Base + Inc. Comment (ppm rel. to TMS)
Squalene
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Chemical Formula: C30H50
Exact Mass: 410,39
Molecular Weight: 410,73
m/z: 410.39 (100.0%), 411.39 (32.4%), 412.40 (2.7%), 412.40 (2.4%)
Elemental Analysis: C, 87.73; H, 12.27
Boiling Point: 910,24 [K]
Melting Point: 313,12 [K]
Critical Temp: 890,11 [K]
Critical Pres: 7,09 [Bar]
Critical Vol: 1601,5 [cm3/mol]
Gibbs Energy: 631,74 [kJ/mol]
Log P: 9,65
MR: 146,26 [cm3/mol]
Henry's Law: -4,15
Heat of Form: -17,95 [kJ/mol]
tPSA: 0
CLogP: 12.88
CMR: 13.939
LogS: -7.079
pKa: N/A
ChemNMR 1H Estimation 13
ChemNMR C Estimation
5.20
H 2.00 2.00 2.00 2.00 2.00
18.6 16.4 16.4
squalene
1.79 1.79
H H
squalene 5.20 5.20
Estimation quality is indicated by color: good, medium, rough
OH
oleic acid
Chemical Formula: C18H34O2
Exact Mass: 282,26
Molecular Weight: 282,47
m/z: 282.26 (100.0%), 283.26 (19.5%), 284.26 (1.8%)
Elemental Analysis: C, 76.54; H, 12.13; O, 11.33
Boiling Point: 761,11 [K]
Melting Point: 447,64 [K]
Critical Temp: 816,32 [K]
Critical Pres: 12,71 [Bar]
Critical Vol: 1047,5 [cm3/mol]
Gibbs Energy: -163,01 [kJ/mol]
Log P: 6,29
MR: 87,06 [cm3/mol]
Henry's Law: 3,58
Heat of Form: -647,9 [kJ/mol]
tPSA: 37.3
CLogP: 7.786
CMR: 8.6892
LogS: -4.754
pKa: 4.699
ChemNMR 1H Estimation
0.88
1.26
1.26
1.26
1.30
1.29
1.33
ChemNMR 13C Estimation
5.34
H 2.16 O
O
14.1 31.9 29.7 29.9 130.6 130.6 29.9 29.4 24.7
1.29 1.26 1.54 178.4
5.34
H 2.16 1.33 1.33 2.21
OH11.87 22.7 29.3 29.7 27.7 27.7 29.7 29.0 34.0
oleic acid
oleic acid
Estimation quality is indicated by color: good, medium, rough Estimation quality is indicated by color: good, medium, rough
12 10 8 6 4 2 0
PPM
180 160 140 120 100 80 60 40 20 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):
Node Shift Base + Inc. Comment (ppm rel. to TMS) Protocol of the C-13 NMR Prediction: (Lib=S)
OH 11,87 11,00 carboxylic acid
0,00 1 -C
0,87 general corrections Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH2 2,21 1,37 methylene
0,90 1 alpha -C(=O)O C 178,4 166,0 1-carboxyl
-0,06 1 beta -C 11,0 1 -C-C-C
0,00 general corrections 1,4 general corrections
CH2 2,16 1,37 methylene CH 130,6 123,3 1-ethylene
0,63 1 alpha -C=C 17,3 1 -C-C-C-C
-0,06 1 beta -C -8,9 1 -C-C-C-C
0,22 general corrections
CH2 2,16 1,37 methylene -1,1 general corrections
0,63 1 alpha -C=C CH 130,6 123,3 1-ethylene
-0,06 1 beta -C -8,9 1 -C-C-C-C
0,22 general corrections 17,3 1 -C-C-C-C
CH2 1,54 1,37 methylene -1,1 general corrections
0,23 1 beta -C(=O)O CH2 34,0 -2,3 aliphatic
-0,06 1 beta -C 21,8 1 alpha -C(=O)-O
0,00 general corrections 9,1 1 alpha -C
CH2 1,29 1,37 methylene
0,00 1 beta -C=C 9,4 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
-0,02 general corrections 0,3 1 delta -C
CH2 1,29 1,37 methylene -1,8 general corrections
0,00 1 beta -C=C CH2 27,7 -2,3 aliphatic
-0,06 1 beta -C 19,5 1 alpha -C=C
-0,02 general corrections 9,1 1 alpha -C
CH2 1,33 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C
-0,06 1 beta -C
-5,0 2 gamma -C
0,08 general corrections 0,6 2 delta -C
CH2 1,33 1,37 methylene -3,6 general corrections
-0,06 1 beta -C CH2 27,7 -2,3 aliphatic
-0,06 1 beta -C 19,5 1 alpha -C=C
0,08 general corrections 9,1 1 alpha -C
CH2 1,33 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
0,08 general corrections
CH2 1,26 1,37 methylene -3,6 general corrections
-0,06 1 beta -C CH2 24,7 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,01 general corrections 2,0 1 beta -C(=O)-O
CH2 1,30 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
-0,06 1 beta -C 0,3 1 delta -C
0,05 general corrections -0,4 general corrections
CH2 1,26 1,37 methylene
-0,06 1 beta -C CH2 29,9 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,01 general corrections 6,9 1 beta -C=C
CH2 1,26 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
0,01 general corrections -0,4 general corrections
CH2 1,26 1,37 methylene CH2 29,9 -2,3 aliphatic
0,00 1 alpha -C
-0,06 1 beta -C 18,2 2 alpha -C
-0,05 general corrections 6,9 1 beta -C=C
CH3 0,88 0,86 methyl 9,4 1 beta -C
0,05 1 beta -CC -2,5 1 gamma -C
-0,03 general corrections 0,6 2 delta -C
H 5,34 5,25 1-ethylene -0,4 general corrections
0,45 1 -C gem CH2 29,0 -2,3 aliphatic
-0,28 1 -C trans 18,2 2 alpha -C
-0,08 general corrections
H 5,34 5,25 1-ethylene
18,8 2 beta -C
-0,28 1 -C trans -2,8 1 gamma -C(=O)-O
0,45 1 -C gem -2,5 1 gamma -C
-0,08 general corrections 0,3 1 delta -C
-0,7 general corrections
1H NMR Coupling Constant Prediction CH2 29,7 -2,3 aliphatic
18,2 2 alpha -C
shift atom index coupling partner. constant and vector 18,8 2 beta -C
-2,1 1 gamma -C=C
11,87 20
2,21 2 -2,5 1 gamma -C
3 7,1 H-CH-CH-H 0,3 1 delta -C
2,16 8 -0,7 general corrections
21 6,2 H-CH-C(sp2)-H CH2 29,7 -2,3 aliphatic
7 7,1 H-CH-CH-H 18,2 2 alpha -C
22 -1,0 H-CH>CH=C>H 18,8 2 beta -C
2,16 11 -2,1 1 gamma -C=C
22 6,2 H-CH-C(sp2)-H -2,5 1 gamma -C
12 7,1 H-CH-CH-H
21 -1,0 H-CH>CH=C>H 0,3 1 delta -C
1,54 3 -0,7 general corrections
2 7,1 H-CH-CH-H CH2 29,4 -2,3 aliphatic
4 7,1 H-CH-CH-H 18,2 2 alpha -C
1,29 7 18,8 2 beta -C
8 7,1 H-CH-CH-H -5,0 2 gamma -C
6 7,1 H-CH-CH-H 0,4 1 delta -C=C
1,29 12 0,0 1 delta -C(=O)-O
11 7,1 H-CH-CH-H
13 7,1 H-CH-CH-H -0,7 general corrections
1,33 4 CH2 29,7 -2,3 aliphatic
3 7,1 H-CH-CH-H 18,2 2 alpha -C
5 7,1 H-CH-CH-H 18,8 2 beta -C
1,33 6 -5,0 2 gamma -C
7 7,1 H-CH-CH-H 0,4 1 delta -C=C
5 7,1 H-CH-CH-H 0,3 1 delta -C
1,33 13 -0,7 general corrections
12 7,1 H-CH-CH-H
14 7,1 H-CH-CH-H
CH2 29,3 -2,3 aliphatic
1,26 5 18,2 2 alpha -C
4 7,1 H-CH-CH-H 18,8 2 beta -C
6 7,1 H-CH-CH-H -5,0 2 gamma -C
1,30 14 0,3 1 delta -C
13 7,1 H-CH-CH-H -0,7 general corrections
15 7,1 H-CH-CH-H CH2 31,9 -2,3 aliphatic
1,26 15 18,2 2 alpha -C
14 7,1 H-CH-CH-H
16 7,1 H-CH-CH-H
18,8 2 beta -C
1,26 16 -2,5 1 gamma -C
15 7,1 H-CH-CH-H 0,3 1 delta -C
17 7,1 H-CH-CH-H -0,6 general corrections
1,26 17 CH2 22,7 -2,3 aliphatic
16 7,1 H-CH-CH-H 18,2 2 alpha -C
18 8,0 H-CH-CH2-H 9,4 1 beta -C
0,88 18 -2,5 1 gamma -C
17 8,0 H-CH2-CH-H 0,3 1 delta -C
5,34 21
22 10,9 H>C=C<H -0,4 general corrections
8 6,2 H-C(sp2)-CH-H CH3 14,1 -2,3 aliphatic
11 -1,0 H>C=CH>CH-H 9,1 1 alpha -C
5,34 22 9,4 1 beta -C
21 10,9 H>C=C<H -2,5 1 gamma -C
11 6,2 H-C(sp2)-CH-H 0,3 1 delta -C
8 -1,0 H>C=CH>CH-H 0,1 general corrections
Quercetin
OH
HO O
OH
OH
OH O
quercetin
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Chemical Formula: C15H10O7
Exact Mass: 302,04
Molecular Weight: 302,24
m/z: 302.04 (100.0%), 303.05 (16.2%), 304.05 (1.4%), 304.05 (1.2%)
Elemental Analysis: C, 59.61; H, 3.34; O, 37.05
Boiling Point: 1135,37 [K]
Melting Point: 970,62 [K]
Critical Temp: 1021,68 [K]
Critical Pres: 82,2 [Bar]
Critical Vol: 706,5 [cm3/mol]
Gibbs Energy: -606,34 [kJ/mol]
Log P: 0,35
MR: 76,51 [cm3/mol]
Henry's Law: 25,3
Heat of Form: -900,69 [kJ/mol]
tPSA: 127.45
CLogP: 1.50375
CMR: 7.4397
LogS: -3.151
pKa: 10.882, 6.871, 12.535, 7.747, 15.260
ChemNMR 1H Estimation
ChemNMR 1H Estimation
6.82 9.48
OH
7.04
6.82 9.48
OH
10.18 6.02 7.04
HO O
6.52
OH9.48 10.18 6.02
HO O
6.52
OH9.48
5.94
OH10.68
5.94
OH10.68
OH O
16.47
quercetin
OH O
16.47
quercetin
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
16 14 12 10 8 6 4 2 0
PPM
16 14 12 10 8 6 4 2 0
PPM
HO
OH
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Chemical Formula: C7H12O6
Exact Mass: 192,06
Molecular Weight: 192,17
m/z: 192.06 (100.0%), 193.07 (7.6%), 194.07 (1.2%)
Elemental Analysis: C, 43.75; H, 6.29; O, 49.95
Boiling Point: 879,77 [K]
Melting Point: 590,59 [K]
Critical Temp: 822,32 [K]
Critical Pres: 60,84 [Bar]
Critical Vol: 455,5 [cm3/mol]
Gibbs Energy: -887,3 [kJ/mol]
Log P: -2,44
MR: 38,88 [cm3/mol]
Henry's Law: 13,14
Heat of Form: -1138,46 [kJ/mol]
tPSA: 118.22
CLogP: -3.0112
CMR: 4.0478
LogS: 0.9468
pKa: 3.597, 19.559, 13.741, 19.559, 15.028
ChemNMR 1H Estimation
ChemNMR 13C Estimation
4.62 O
OH O
4.4 2.09;1.85 OH
HO 38.0
HO
3.54 OH12.84 177.2
71.0 77.7 OH
3.54
2.09;1.85 77.1
3.54 38.0
5.91
HO 71.0
HO
OH
4.4 OH
(3R,5R)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid (3R,5R)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid
Estimation quality is indicated by color: good, medium, rough Estimation quality is indicated by color: good, medium, rough
OH
Tetradecanoic acid
tetradecanoic acid
Chemical Formula: C14H28O2
Exact Mass: 228,21
Molecular Weight: 228,38
m/z: 228.21 (100.0%), 229.21 (15.1%), 230.22 (1.1%)
Elemental Analysis: C, 73.63; H, 12.36; O, 14.01
Boiling Point: 665,43 [K]
Melting Point: 407,64 [K]
Critical Temp: 769,8 [K]
Critical Pres: 16,35 [Bar]
Critical Vol: 843,5 [cm3/mol]
Gibbs Energy: -276,91 [kJ/mol]
Log P: 4,94
MR: 67,3 [cm3/mol]
Henry's Law: 3,46
Heat of Form: -682,56 [kJ/mol]
tPSA: 37.3
CLogP: 6.154
CMR: 6.8594
LogS: -3.651
pKa: 4.702
ChemNMR 13C Estimation
ChemNMR 1H Estimation
O
O
22.7 29.3 29.6 29.6 29.3 24.7
1.26 1.26 1.26 1.26 1.26 1.54 178.4
14.1 OH
31.9 29.6 29.6 29.6 29.0 34.0
0.88 OH11.87 Tetradecanoic acid
1.26 1.26 1.26 1.30 1.33 2.21
Tetradecanoic acid
12 10 8 6 4 2 0
PPM
180 160 140 120 100 80 60 40 20 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):