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A - 08061381823075 - Arrum Wardina
A - 08061381823075 - Arrum Wardina
A - 08061381823075 - Arrum Wardina
NIM : 08061381823075
Ujian Tengah Semester
Review Jurnal
Hasil Analisis Senyawa Menggunakan Chemdraw
1. 1,2,3-Cyclopentanetriol
OH
cyclopentane-1,2,3-triol
HO OH
Chemical Formula: C5H10O3
Exact Mass: 118,06
Molecular Weight: 118,13
m/z: 118.06 (100.0%), 119.07 (5.4%)
1,2,3-Cyclopentanetriol
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 1H Estimation ChemNMR 13C Estimation
5.91
OH OH
3.61
4.4
79.9
HO OH 4.4
3.61 3.61 HO 74.7 74.7 OH
1.78;1.53 1.78;1.53
1,2,3-Cyclopentanetriol 29.1 29.1
1,2,3-Cyclopentanetriol
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
7 6 5 4 3 2 1 0
PPM
16.47 OH O
OH O
53.0
99.4 171.3
6.54
OH12.75 OH
7.39
186.5
OH16.47
6.54
22.4 OH
2,6-Dihydroxybenzoic acid
2,6-Dihydroxybenzoic acid
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
107.6 107.6
6.65 6.65
155.7
OH
OH
9.19 3,5-bis(1,1-dimethylethyl)-phenol
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
0.83 0.83
3-ethyl-2,4-dimethyl-pentane 21.3 21.3
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
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 13
ChemNMR C Estimation
1.11 6.81
O O 17.2 116.8
O O
7.16
O 4.29 5.80 O
154.4 129.6
70.9 105.6
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)
4,8,12,16-Tetramethylheptadecan-4-olide
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
5.43
ChemNMR 13C Estimation
H O
0.88 1.26 1.30 1.29 2.16 1.33 1.33 2.21 22.7 29.3 29.7 33.7 130.6 29.9 29.4 24.7
9-Octadecenoic acid
H 14.1 34.0
5.43 31.9 29.7 29.9 130.6 33.7 29.7 29.0
9-Octadecenoic 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
14-methyl-8-hexadecenal
(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: 0,77
Heat of Form: -367,85 [kJ/mol]
tPSA: 17.07
CLogP: 7.097
CMR: 8.0723
LogS: -4.867
pKa: N/A
ChemNMR 13C Estimation
ChemNMR 1H Estimation
20.7
5.43
0.86
H
1.55 1.19 1.31 2.16 1.33 1.58 9.72 29.7 37.2 30.2 130.6 33.7 29.4 28.2 202.2
14-methyl-8-hexadecenal 14-methyl-8-hexadecenal
H
5.43
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
10 8 6 4 2 0
PPM 220 200 180 160 140 120 100 80 60 40 20 0
PPM
CH 9,72 9,60 CHO Node Shift Base + Inc. Comment (ppm rel. to TMS)
0,12 1 -C
CH 1,40 1,50 methine CH 202,2 193,0 1-carbonyl
0,10 1 alpha -C 7,6 1 -C-C
-0,10 1 beta -C 1,6 general corrections
-0,10 1 beta -C CH 130,6 123,3 1-ethylene
CH2 2,38 1,37 methylene
1,07 1 alpha -C=O 17,3 1 -C-C-C-C
-0,06 1 beta -C -8,9 1 -C-C-C-C
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 2,16 1,37 methylene -1,1 general corrections
0,63 1 alpha -C=C CH 35,4 -2,3 aliphatic
-0,06 1 beta -C
0,22 general corrections 27,3 3 alpha -C
CH2 1,19 1,37 methylene 18,8 2 beta -C
-0,12 2 beta -C -2,5 1 gamma -C
-0,06 1 beta -C 0,3 1 delta -C
CH2 1,55 1,37 methylene -6,2 general corrections
0,00 1 alpha -C CH2 43,5 -2,3 aliphatic
-0,12 2 beta -C 29,9 1 alpha -C=O
0,30 general corrections 9,1 1 alpha -C
CH2 1,58 1,37 methylene
0,29 1 beta -C=O 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 1,31 1,37 methylene -0,4 general corrections
0,00 1 beta -C=C CH2 33,7 -2,3 aliphatic
-0,06 1 beta -C 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
-0,02 general corrections -5,0 2 gamma -C
CH2 1,25 1,37 methylene 0,6 2 delta -C
-0,06 1 beta -C 2,4 general corrections
-0,06 1 beta -C CH2 33,7 -2,3 aliphatic
0,00 general corrections 19,5 1 alpha -C=C
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
CH2 1,33 1,37 methylene 0,6 2 delta -C
-0,06 1 beta -C 2,4 general corrections
-0,06 1 beta -C CH2 37,2 -2,3 aliphatic
0,08 general corrections 18,2 2 alpha -C
CH3 0,86 0,86 methyl 28,2 3 beta -C
0,10 2 beta -CC -5,0 2 gamma -C
-0,10 general corrections 0,4 1 delta -C=C
CH3 0,99 0,86 methyl -2,3 general corrections
0,05 1 beta -CC
0,08 general corrections CH2 29,7 -2,3 aliphatic
H 5,43 5,25 1-ethylene 18,2 2 alpha -C
0,45 1 -C gem 18,8 2 beta -C
-0,22 1 -C cis -2,5 1 gamma -C
-0,05 general corrections 0,3 1 delta -C
H 5,43 5,25 1-ethylene -2,8 general corrections
-0,22 1 -C cis CH2 28,2 -2,3 aliphatic
0,45 1 -C gem 18,2 2 alpha -C
-0,05 general corrections
-0,6 1 beta -C=O
1H NMR Coupling Constant Prediction 9,4 1 beta -C
-2,5 1 gamma -C
shift atom index coupling partner. constant and vector 0,3 1 delta -C
5,7 general corrections
9,72 1 CH2 30,2 -2,3 aliphatic
2 6,2 H-C(sp2)-CH-H 18,2 2 alpha -C
1,40 14 6,9 1 beta -C=C
13 7,0 H-C-CH-H
15 7,0 H-C-CH-H 9,4 1 beta -C
18 6,8 H-C-CH2-H -2,5 1 gamma -C
2,38 2 0,9 3 delta -C
1 7,0 H-CH-C-H -0,4 general corrections
3 7,1 H-CH-CH-H CH2 29,9 -2,3 aliphatic
2,16 10 18,2 2 alpha -C
19 6,2 H-CH-C(sp2)-H 6,9 1 beta -C=C
11 7,1 H-CH-CH-H 9,4 1 beta -C
20 -1,0 H-CH>CH=C<H
2,16 7 -2,5 1 gamma -C
20 6,2 H-CH-C(sp2)-H 0,6 2 delta -C
6 7,1 H-CH-CH-H -0,4 general corrections
19 -1,0 H-CH>CH=C<H CH2 27,2 -2,3 aliphatic
1,19 13 18,2 2 alpha -C
14 7,0 H-CH-C-H 18,8 2 beta -C
12 7,1 H-CH-CH-H -2,1 1 gamma -C=C
1,55 15 -5,0 2 gamma -C
14 7,0 H-CH-C-H
16 8,0 H-CH-CH2-H 0,3 1 delta -C
1,58 3 -0,7 general corrections
2 7,1 H-CH-CH-H CH2 29,2 -2,3 aliphatic
4 7,1 H-CH-CH-H 18,2 2 alpha -C
1,31 11 18,8 2 beta -C
10 7,1 H-CH-CH-H -2,7 1 gamma -C=O
12 7,1 H-CH-CH-H -2,5 1 gamma -C
1,29 6 0,4 1 delta -C=C
7 7,1 H-CH-CH-H
5 7,1 H-CH-CH-H -0,7 general corrections
1,25 12 CH2 29,4 -2,3 aliphatic
13 7,1 H-CH-CH-H 18,2 2 alpha -C
11 7,1 H-CH-CH-H 18,8 2 beta -C
1,33 4 -2,1 1 gamma -C=C
3 7,1 H-CH-CH-H -2,5 1 gamma -C
5 7,1 H-CH-CH-H 0,0 1 delta -C=O
1,33 5 -0,7 general corrections
6 7,1 H-CH-CH-H
4 7,1 H-CH-CH-H CH3 20,7 -2,3 aliphatic
0,86 18 9,1 1 alpha -C
14 6,8 H-CH2-C-H 18,8 2 beta -C
0,99 16 -5,0 2 gamma -C
15 8,0 H-CH2-CH-H 0,3 1 delta -C
5,43 19 -0,2 general corrections
20 15,1 H>C=C>H CH3 11,6 -2,3 aliphatic
10 6,2 H-C(sp2)-CH-H 9,1 1 alpha -C
7 -1,0 H>C=CH<CH-H
5,43 20 9,4 1 beta -C
19 15,1 H>C=C>H -5,0 2 gamma -C
7 6,2 H-C(sp2)-CH-H 0,3 1 delta -C
10 -1,0 H>C=CH<CH-H 0,1 general corrections
9. Bis(2-ethylhexyl)phthalate
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 13
ChemNMR C Estimation
0.88
14.1
1.31 23.0
29.6
1.25
25.3
1.55 32.2
41.4
1.19 11.9
1.68
0.99
11.9 131.9
38.7
0.99 7.67 25.3 127.4
141.8
2.60;2.35
1.55 7.94
29.6
14.1 41.4 140.7
O-
129.5 170.8
1.25 23.0 32.2 35.9 137.5
0.88 1.68
O-
177.1 O
1.31 1.19 2.60;2.35
O O-
Bis(2-ethylhexyl)phthalate
O
O O-
Estimation quality is indicated by color: good, medium, rough
Bis(2-ethylhexyl)phthalate
127.9 125.7
N 7.36
C 4.85 7.36
S 138.9
N 128.6
Benzyl Isothiocyanate
C 47.5 127.9
128.6
Estimation quality is indicated by color: good, medium, rough S
Benzyl Isothiocyanate
8 7 6 5 4 3 2 1 0
PPM
CH 7,36
0,22
7,26
general
1-benzene
corrections 140 120 100 80 60 40 20 0
-0,12 1 -C PPM
0,22 general corrections
CH 7,36 7,26 1-benzene
-0,05 1 -C
0,15 general corrections
CH 7,36 7,26 1-benzene Protocol of the C-13 NMR Prediction: (Lib=S)
-0,05 1 -C
0,15 general corrections
CH 7,29 7,26 1-benzene
-0,10 1 -C Node Shift Base + Inc. Comment (ppm rel. to TMS)
0,13 general corrections
CH2 4,85 1,37 methylene C 138,9 128,5 1-benzene
1,22 1 alpha -1:C*C*C*C*C*C*1
2,20 1 alpha -N=C=S
9,2 1 -C
0,06 general corrections 1,2 general corrections
CH 127,9 128,5 1-benzene
1H NMR Coupling Constant Prediction 0,7 1 -C
shift atom index coupling partner. constant and vector -1,3 general corrections
CH 127,9 128,5 1-benzene
7,36 7 0,7 1 -C
6 7,5 H-C*C-H
3 1,5 H-C*C*C-H -1,3 general corrections
5 1,5 H-C*CH*C-H CH 128,6 128,5 1-benzene
7,36 3 -0,1 1 -C
4 7,5 H-C*C-H 0,2 general corrections
7 1,5 H-C*C*C-H
5 1,5 H-C*CH*C-H CH 128,6 128,5 1-benzene
7,36 4 -0,1 1 -C
3 7,5 H-C*C-H 0,2 general corrections
5 7,5 H-C*C-H
6 1,5 H-C*CH*C-H CH 125,7 128,5 1-benzene
7,36 6 -3,0 1 -C
7 7,5 H-C*C-H 0,2 general corrections
5 7,5 H-C*C-H C 128,6 500,0 no substructure found
4 1,5 H-C*CH*C-H
7,29 5 128,6 general corrections
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
7 1,5 H-C*CH*C-H 31,3 1 alpha -N=C=S
4,85 1 -5,8 general corrections
11. 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 13C Estimation
ChemNMR 1H Estimation O
0.88
14.1 31.9 29.9 130.6 130.6 29.9 29.7 29.3 24.7
178.4
22.7 29.4 27.7 27.7 29.7 29.6 29.0 34.0
OH
1.31
1.31 Cis-vaccenic-acid
1.29
1.33 Estimation quality is indicated by color: good, medium, rough
5.34
H 2.16
O
135.2 13 6.6 127.4 136.6 130.4 132.6 1 37.5 13 0.1 137.6 137.9
108.8
130.3
155.5 137.6 130.1 137.5 132.6 130.4 136.6 1 27.4 136.6 128.5
5.43
H 34.5 30.2
13.6 13.6 21 .7
30.2
1.35 30.2
H H H H H 2.12 H 2.12
1.35 6.51 6.23 6.51 6.23 6.51 6.51
1.35 Estimation quality is indicated by color: good, medium, rough
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 13
ChemNMR H Estimation ChemNMR C Estimation
0.94
1.73
25.1
1.29
Ethyl-oleate
1.33
1.26
1.26
0.88
14. 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
13
ChemNMR 1H Estimation ChemNMR C Estimation
115.8
6.65 9.68 OH
OH 129.2 157.7
7.48
94.0 122.9
10.18 6.02 HO O 115.8
HO O 6.65
158.8 146.9
166.4 129.2
7.48
98.3 104.5 176.1 136.5
5.94 161.8 OH
OH10.68
OH O
OH O Kaempferol
16.47
Kaempferol
Estimation quality is indicated by color: good, medium, rough
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): C 146,9 123,3 1-ethylene
12,5 1 -1:C*C*C*C*C*C*1
26,0 1 -O-1:C*C*C*C*C*C*1
7,0 1 -C(=O)-C*R
Node Shift Base + Inc. Comment (ppm rel. to TMS) -35,3 1 -O
13,4 general corrections
OH 10,68 15,00 enol C 158,8 128,5 1-benzene
-4,32 general corrections 28,2 1 -O-C=C
OH 16,47 4,20 alcohol 1,4 1 -O
11,00 1 -1:C*C(C=O)*C*C*C*C*1 1,4 1 -O
1,27 general corrections 1,2 1 -C=O
OH 10,18 4,20 alcohol -1,9 general corrections
4,80 1 -C*R C 176,1 193,0 1-carbonyl
1,18 general corrections -3,0 1 -1:C*C*C*C*C*C*1
-3,0 1 -C=C
OH 9,68 4,20 alcohol -10,9 general corrections
4,80 1 -C*R C 136,5 123,3 1-ethylene
0,68 general corrections -11,0 1 -1:C*C*C*C*C*C*1
CH 6,02 7,26 1-benzene -28,4 1 -O-1:C*C*C*C*C*C*1
-0,53 1 -O 11,0 1 -C(=O)-C*R
-0,44 1 -O 52,7 1 -O
-0,53 1 -O -11,1 general corrections
0,19 1 -C=O C 161,8 128,5 1-benzene
0,07 general corrections 0,7 1 -O-C=C
CH 5,94 7,26 1-benzene 28,8 1 -O
1,4 1 -O
-0,44 1 -O 1,2 1 -C=O
-0,53 1 -O 1,2 general corrections
-0,53 1 -O C 166,4 128,5 1-benzene
0,19 1 -C=O 0,7 1 -O-C=C
-0,01 general corrections 1,4 1 -O
CH 6,65 7,26 1-benzene 28,8 1 -O
-0,53 1 -O 5,8 1 -C=O
-0,05 1 -C=C 1,2 general corrections
-0,03 general corrections C 157,7 128,5 1-benzene
CH 7,48 7,26 1-benzene 28,8 1 -O
-0,8 1 -C=C
-0,17 1 -O 1,2 general corrections
0,04 1 -C=C C 104,5 128,5 1-benzene
0,35 general corrections -11,5 1 -O-C=C
CH 6,65 7,26 1-benzene -12,8 1 -O
-0,53 1 -O -7,4 1 -O
-0,05 1 -C=C 8,2 1 -C=O
-0,03 general corrections -0,5 general corrections
CH 7,48 7,26 1-benzene C 122,9 128,5 1-benzene
-0,17 1 -O -7,4 1 -O
0,04 1 -C=C 6,4 1 -C=C
-4,6 general corrections
0,35 general corrections CH 94,0 128,5 1-benzene
-11,5 1 -O-C=C
1H NMR Coupling Constant Prediction -7,4 1 -O
-12,8 1 -O
shift atom index coupling partner. constant and vector 0,5 1 -C=O
-3,3 general corrections
10,68 3 CH 98,3 128,5 1-benzene
16,47 8 -5,8 1 -O-C=C
10,18 11 -12,8 1 -O
9,68 19 -12,8 1 -O
0,5 1 -C=O
6,02 12 0,7 general corrections
9 1,5 H-C*C*C-H CH 115,8 128,5 1-benzene
5,94 9 -12,8 1 -O
12 1,5 H-C*C*C-H -0,1 1 -C=C
6,65 20 0,2 general corrections
21 7,5 H-C*C-H CH 129,2 128,5 1-benzene
17 1,5 H-C*C*C-H 1,4 1 -O
7,48 21 -2,3 1 -C=C
20 7,5 H-C*C-H 1,6 general corrections
16 1,5 H-C*C*C-H CH 115,8 128,5 1-benzene
-12,8 1 -O
6,65 17
-0,1 1 -C=C
16 7,5 H-C*C-H 0,2 general corrections
20 1,5 H-C*C*C-H CH 129,2 128,5 1-benzene
7,48 16 1,4 1 -O
17 7,5 H-C*C-H -2,3 1 -C=C
21 1,5 H-C*C*C-H 1,6 general corrections
15. Moringyne
O O
HO
O
HO OH
OH
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl2,6-dimethylbenzoate
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 2,6-dimethylbenzoate
Chemical Formula: C15H20O7
Exact Mass: 312,12
Molecular Weight: 312,32
m/z: 312.12 (100.0%), 313.12 (16.2%), 314.13 (1.4%), 314.13 (1.2%)
Elemental Analysis: C, 57.69; H, 6.45; O, 35.86
Boiling Point: 1034,2 [K]
Melting Point: 612,37 [K]
Critical Temp: 932,13 [K]
Critical Pres: 27,13 [Bar]
Critical Vol: 819,5 [cm3/mol]
Gibbs Energy: -781,59 [kJ/mol]
Log P: 0,73
MR: 77,83 [cm3/mol]
Henry's Law: 13,3
Heat of Form: -1224,58 [kJ/mol]
tPSA: 116.45
CLogP: 1.00405
CMR: 7.6397
LogS: -1.928
pKa: 14.443, 16.833, 21.121, 12.750
ChemNMR 1H Estimation
13
ChemNMR C Estimation
2.48 7.07
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
61.9 134.1
O O 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 13C Estimation
1
ChemNMR H Estimation
O
O 22.7 29.3 29.6 29.6 29.6 29.3 24.7
178.4
1.26 1.26 1.26 1.26 1.26 1.26 1.54
14.1 31.9 29.6 29.6 29.6 29.6 29.0 34.0
OH
0.88 1.26 1.26 1.26 1.26 1.30 1.33 2.21
OH11.87 n-hexadecanoic acid
n-hexadecanoic 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):
OH 11,87 11,00 carboxylic acid Node Shift Base + Inc. Comment (ppm rel. to TMS)
0,00 1 -C
0,87 general corrections
CH2 2,21 1,37 methylene C 178,4 166,0 1-carboxyl
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 CH2 34,0 -2,3 aliphatic
CH2 1,54 1,37 methylene 21,8 1 alpha -C(=O)-O
0,23 1 beta -C(=O)O 9,1 1 alpha -C
-0,06 1 beta -C 9,4 1 beta -C
0,00 general corrections -2,5 1 gamma -C
CH2 1,33 1,37 methylene
-0,06 1 beta -C 0,3 1 delta -C
-0,06 1 beta -C -1,8 general corrections
0,08 general corrections CH2 24,7 -2,3 aliphatic
CH2 1,26 1,37 methylene 18,2 2 alpha -C
-0,06 1 beta -C 2,0 1 beta -C(=O)-O
-0,06 1 beta -C 9,4 1 beta -C
0,01 general corrections -2,5 1 gamma -C
CH2 1,30 1,37 methylene 0,3 1 delta -C
-0,06 1 beta -C
-0,06 1 beta -C
-0,4 general corrections
0,05 general corrections CH2 29,0 -2,3 aliphatic
CH2 1,26 1,37 methylene 18,2 2 alpha -C
-0,06 1 beta -C 18,8 2 beta -C
-0,06 1 beta -C -2,8 1 gamma -C(=O)-O
0,01 general corrections -2,5 1 gamma -C
CH2 1,26 1,37 methylene 0,3 1 delta -C
-0,06 1 beta -C -0,7 general corrections
-0,06 1 beta -C CH2 29,3 -2,3 aliphatic
0,01 general corrections
CH2 1,26 1,37 methylene 18,2 2 alpha -C
-0,06 1 beta -C 18,8 2 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
0,01 general corrections 0,0 1 delta -C(=O)-O
CH2 1,26 1,37 methylene 0,3 1 delta -C
-0,06 1 beta -C -0,7 general corrections
-0,06 1 beta -C CH2 29,6 -2,3 aliphatic
0,01 general corrections 18,2 2 alpha -C
CH2 1,26 1,37 methylene
-0,06 1 beta -C
18,8 2 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
0,01 general corrections 0,6 2 delta -C
CH2 1,26 1,37 methylene -0,7 general corrections
-0,06 1 beta -C CH2 29,6 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,01 general corrections 18,8 2 beta -C
CH2 1,26 1,37 methylene -5,0 2 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
-0,06 1 beta -C
0,01 general corrections -0,7 general corrections
CH2 1,26 1,37 methylene CH2 29,6 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 18,8 2 beta -C
0,01 general corrections -5,0 2 gamma -C
CH2 1,26 1,37 methylene 0,6 2 delta -C
0,00 1 alpha -C -0,7 general corrections
-0,06 1 beta -C CH2 29,6 -2,3 aliphatic
-0,05 general corrections
CH3 0,88 0,86 methyl
18,2 2 alpha -C
0,05 1 beta -CC 18,8 2 beta -C
-0,03 general corrections -5,0 2 gamma -C
0,6 2 delta -C
1H NMR Coupling Constant Prediction -0,7 general corrections
CH2 29,6 -2,3 aliphatic
shift atom index coupling partner. constant and vector 18,2 2 alpha -C
18,8 2 beta -C
11,87 18 -5,0 2 gamma -C
2,21 2
3 7,1 H-CH-CH-H 0,6 2 delta -C
1,54 3 -0,7 general corrections
2 7,1 H-CH-CH-H CH2 29,6 -2,3 aliphatic
4 7,1 H-CH-CH-H 18,2 2 alpha -C
1,33 4 18,8 2 beta -C
3 7,1 H-CH-CH-H -5,0 2 gamma -C
5 7,1 H-CH-CH-H 0,6 2 delta -C
1,26 5 -0,7 general corrections
4 7,1 H-CH-CH-H
6 7,1 H-CH-CH-H
CH2 29,6 -2,3 aliphatic
1,30 6 18,2 2 alpha -C
5 7,1 H-CH-CH-H 18,8 2 beta -C
7 7,1 H-CH-CH-H -5,0 2 gamma -C
1,26 7 0,6 2 delta -C
6 7,1 H-CH-CH-H -0,7 general corrections
8 7,1 H-CH-CH-H CH2 29,3 -2,3 aliphatic
1,26 8 18,2 2 alpha -C
7 7,1 H-CH-CH-H 18,8 2 beta -C
9 7,1 H-CH-CH-H
1,26 9 -5,0 2 gamma -C
8 7,1 H-CH-CH-H 0,3 1 delta -C
10 7,1 H-CH-CH-H -0,7 general corrections
1,26 10 CH2 31,9 -2,3 aliphatic
9 7,1 H-CH-CH-H 18,2 2 alpha -C
11 7,1 H-CH-CH-H 18,8 2 beta -C
1,26 11 -2,5 1 gamma -C
10 7,1 H-CH-CH-H 0,3 1 delta -C
12 7,1 H-CH-CH-H
1,26 12 -0,6 general corrections
11 7,1 H-CH-CH-H CH2 22,7 -2,3 aliphatic
13 7,1 H-CH-CH-H 18,2 2 alpha -C
1,26 13 9,4 1 beta -C
12 7,1 H-CH-CH-H -2,5 1 gamma -C
14 7,1 H-CH-CH-H 0,3 1 delta -C
1,26 14 -0,4 general corrections
13 7,1 H-CH-CH-H CH3 14,1 -2,3 aliphatic
15 7,1 H-CH-CH-H
9,1 1 alpha -C
1,26 15
14 7,1 H-CH-CH-H 9,4 1 beta -C
16 8,0 H-CH-CH2-H -2,5 1 gamma -C
0,88 16 0,3 1 delta -C
15 8,0 H-CH2-CH-H 0,1 general corrections
17. Niazimisin
OH S
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
ChemNMR 1H Estimation
13
4.51
ChemNMR C Estimation
OH S
OH S
4.88 4.77 7.12 4.40 3.58
HO OH
3.70
6.89 130.1 47.5 67.4
3.60 4.20 N O 1.23 HO OH
H 70.5
114.2
189.8
16.67 73.7 73.4 129.5 N O 14.9
3.70 5.80 H
7.12
1.11 O O 74.2 105.9
130.1
6.89 155.4
O-ethyl (4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2- 17.0 O O
114.2
yl)oxyl)benzyl)carbamothioate 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
18 16 14 12 10 8 6 4 2 0
PPM 200 180 160 140 120 100 80 60 40 20 0
PPM
HO OH
O O
2-(4-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)phenyl)acetonitrile
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 1H Estimation
ChemNMR 13C Estimation
4.51
OH OH
4.33 7.16 4.77 4.88
HO OH 22.9 129.4
3.70 HO 70.5
OH
6.81 122.9
4.20 3.60 116.9
117.8 73.4 73.7
N N
5.80 3.70
7.16 156.7 105.9 74.2
129.4
6.81
O O 1.11 O O
116.9 17.0
2-(4-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2- 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
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)
OH 4,77 4,20 alcohol CH 105,9 -4,9 tetrahydropyran
0,60 1 -1:CC(O)OCCC-1 9,1 1 alpha -C from aliphatic
-0,03 general corrections 98,0 2 alpha -O from aliphatic
OH 4,88 4,20 alcohol 9,3 1 beta -1:C*C*C*C*C*C*1 from aliphatic
0,57 1 -1:CC(O)C(O)C(O)OC-1 18,8 2 beta -C from aliphatic
0,11 general corrections 10,1 1 beta -O from aliphatic
OH 4,51 4,20 alcohol -5,0 2 gamma -C from aliphatic
0,20 1 -CC(O)CO -6,2 1 gamma -O from aliphatic
0,11 general corrections 0,3 1 delta -O from aliphatic
CH 5,80 3,60 tetrahydropyran -23,6 general corrections
2,20 1 alpha -O-1:C*C*C*C*C*C*1 from methine CH 74,2 -4,9 tetrahydropyran
0,00 1 beta -O from methine 18,2 2 alpha -C from aliphatic
CH 3,70 3,60 tetrahydropyran 49,0 1 alpha -O from aliphatic
0,10 1 alpha -C from methine 18,8 2 beta -C from aliphatic
0,00 1 beta -O from methine 10,1 1 beta -O from aliphatic
CH 4,20 1,60 tetrahydropyran -2,5 1 gamma -C from aliphatic
2,10 1 alpha -O from methine -12,4 2 gamma -O from aliphatic
0,50 1 beta -O-1:C*C*C*C*C*C*1 from methine 0,3 1 delta -1:C*C*C*C*C*C*1 from aliphatic
0,00 1 beta -O from methine 0,3 1 delta -O from aliphatic
CH 3,60 1,60 tetrahydropyran -2,7 general corrections
2,10 1 alpha -O from methine C 156,7 128,5 1-benzene
-0,10 1 beta -C from methine 30,3 1 -OCC
0,00 1 beta -O from methine -0,7 1 -C-C+N
CH 3,70 1,60 tetrahydropyran -1,4 general corrections
2,10 1 alpha -O from methine CH 73,4 -7,5 tetrahydropyran
0,00 1 beta -O from methine 18,2 2 alpha -C from aliphatic
0,00 1 beta -O from methine 49,0 1 alpha -O from aliphatic
CH 6,81 7,26 1-benzene 9,4 1 beta -C from aliphatic
-0,38 1 -O-C 30,3 3 beta -O from aliphatic
-0,05 1 -C -2,6 1 gamma -1:C*C*C*C*C*C*1 from aliphatic
-0,02 general corrections -2,5 1 gamma -C from aliphatic
CH 7,16 7,26 1-benzene -6,2 1 gamma -O from aliphatic
0,00 1 -O-C 0,3 1 delta -C from aliphatic
-0,12 1 -C -15,0 general corrections
0,02 general corrections CH 73,7 -7,5 tetrahydropyran
CH 6,81 7,26 1-benzene 18,2 2 alpha -C from aliphatic
-0,38 1 -O-C 49,0 1 alpha -O from aliphatic
-0,05 1 -C 18,8 2 beta -C from aliphatic
-0,02 general corrections 20,2 2 beta -O from aliphatic
CH 7,16 7,26 1-benzene -2,5 1 gamma -C from aliphatic
0,00 1 -O-C -6,2 1 gamma -O from aliphatic
-0,12 1 -C 0,3 1 delta -O from aliphatic
0,02 general corrections -16,6 general corrections
CH2 4,33 1,37 methylene CH 70,5 -5,9 tetrahydropyran
1,08 1 alpha -C+N 18,2 2 alpha -C from aliphatic
1,22 1 alpha -1:C*C*C*C*C*C*1 49,0 1 alpha -O from aliphatic
0,66 general corrections 18,8 2 beta -C from aliphatic
CH3 1,11 0,86 methyl 20,2 2 beta -O from aliphatic
0,25 1 beta -O-C -2,5 1 gamma -C from aliphatic
0,05 1 beta -CC -12,4 2 gamma -O from aliphatic
-0,05 general corrections 0,3 1 delta -1:C*C*C*C*C*C*1 from aliphatic
-15,2 general corrections
1H NMR Coupling Constant Prediction C 122,9 128,5 1-benzene
-8,4 1 -OCC
shift atom index coupling partner. constant and vector 1,6 1 -C-C+N
1,2 general corrections
4,77 20 CH 116,9 128,5 1-benzene
4,88 18 -14,3 1 -OCC
4,51 19 -0,8 1 -C-C+N
5,80 11 3,5 general corrections
12 7,0 H-C-C-H CH 129,4 128,5 1-benzene
3,70 15 0,6 1 -OCC
14 7,0 H-C-C-H 0,5 1 -C-C+N
17 6,8 H-C-CH2-H -0,2 general corrections
4,20 12 CH 116,9 128,5 1-benzene
11 7,0 H-C-C-H -14,3 1 -OCC
13 7,0 H-C-C-H -0,8 1 -C-C+N
3,60 14 3,5 general corrections
15 7,0 H-C-C-H CH 129,4 128,5 1-benzene
13 7,0 H-C-C-H 0,6 1 -OCC
3,70 13 0,5 1 -C-C+N
12 7,0 H-C-C-H -0,2 general corrections
14 7,0 H-C-C-H C 117,8 117,7 1-nitrile
6,81 8 -2,8 1 -C
9 7,5 H-C*C-H 2,9 general corrections
6 1,5 H-C*C*C-H CH2 22,9 -2,3 aliphatic
7,16 9 24,3 1 alpha -1:C*C*C*C*C*C*1
8 7,5 H-C*C-H 4,3 1 alpha -C+N
5 1,5 H-C*C*C-H -3,4 general corrections
6,81 6 CH3 17,0 -2,3 aliphatic
5 7,5 H-C*C-H 9,1 1 alpha -C
8 1,5 H-C*C*C-H 9,4 1 beta -C
7,16 5 10,1 1 beta -O
6 7,5 H-C*C-H -5,0 2 gamma -C
9 1,5 H-C*C*C-H -6,2 1 gamma -O
4,33 2 0,3 1 delta -C
1,11 17 0,6 2 delta -O
15 6,8 H-CH2-C-H 1,0 general corrections
19. Octadecamethyl-cyclononasiloxane
O
Si Si
O O
Si Si
O O
Si Si
O O O O
Si Si Si
octadecamethyl-cyclononasiloxane
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
13
ChemNMR C Estimation
ChemNMR 1H Estimation 5.3 5.3
O
5.3 Si Si 5.3
5.3 5.3
0.14 0.14
O O
O 5.3 Si Si 5.3
5.3 5.3
0.14 Si Si 0.14 O O
5.3 Si Si 5.3
0.14 0.14
O O O O O O
Si Si Si
0.14 Si Si 0.14
5.3 5.3 5.3 5.3 5.3 5.3
0.14 0.14 octadecamethyl-cyclononasiloxane
O O O O
Si Si Si
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 1H Estimation
0.88 OH11.87 O
1.26 1.26 1.26 1.26 1.26 1.30 1.33 2.21
octadecanoic acid
22.7 29.3 29.6 29.6 29.6 29.6 29.3 24.7
178.4
Estimation quality is indicated by color: good, medium, rough 14.1 OH
31.9 29.6 29.6 29.6 29.6 29.6 29.0 34.0
octadecanoic acid
12 10 8 6 4 2 0
PPM
(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
6 5 4 3 2 1 0
PPM
16.4
1.70 1.82
5.20 5.20
1.79 1.79
H H 24.6 123.5 39.7 124.3 39.7 124.3 28.4 135.7 26.7
5.20
H 2.00 18.6 16.4 16.4
2.00 2.00 2.00 2.00 squalene
H H
1.79 1.79
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 O
1.30
oleic acid
12 10 8 6 4 2 0
PPM Protocol of the C-13 NMR Prediction: (Lib=S)
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
1
ChemNMR H Estimation
6.82 9.48
OH
7.04
6.82 9.48
OH
7.04 10.18 6.02
HO O
10.18 6.02 OH9.48
6.52
HO O
OH9.48
6.52 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
shift atom index coupling partner. constant and vector shift atom index coupling partner. constant and vector
10,68 3 10,68 3
9,48 18 9,48 18
9,48 20 9,48 20
16,47 8 16,47 8
10,18 11 10,18 11
6,02 12 6,02 12
9 1,5 H-C*C*C-H 9 1,5 H-C*C*C-H
5,94 9 5,94 9
12 1,5 H-C*C*C-H 12 1,5 H-C*C*C-H
6,52 16 6,52 16
22 1,5 H-C*C*C-H 22 1,5 H-C*C*C-H
6,82 21 6,82 21
22 7,5 H-C*C-H 22 7,5 H-C*C-H
7,04 22 7,04 22
21 7,5 H-C*C-H 21 7,5 H-C*C-H
16 1,5 H-C*C*C-H 16 1,5 H-C*C*C-H
25. Quinic acid
O
OH
HO
OH
HO
OH
(3R,5R)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid
(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 13C Estimation
ChemNMR 1H Estimation
O
4.62 O OH
38.0
OH HO
4.4 2.09;1.85 177.2
HO 71.0 77.7 OH
3.54 OH12.84
77.1
38.0
3.54 71.0
2.09;1.85 HO
3.54
5.91
HO
OH
OH (3R,5R)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylicacid
4.4
(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
Node Shift Base + Inc. Comment (ppm rel. to TMS) C 77,7 -7,4 cyclohexane
21,8 1 alpha -C(=O)-O from aliphatic
OH 4,62 4,20 alcohol 18,2 2 alpha -C from aliphatic
0,60 1 -C(C)C 49,0 1 alpha -O from aliphatic
-0,18 general corrections 18,8 2 beta -C from aliphatic
OH 5,91 4,20 alcohol -2,5 1 gamma -C from aliphatic
1,60 1 -C(CO)CO -12,4 2 gamma -O from aliphatic
0,11 general corrections 0,3 1 delta -O from aliphatic
OH 4,4 4,20 alcohol -8,1 general corrections
0,20 1 -CC(O)CO CH 77,1 -7,4 cyclohexane
OH 4,4 4,20 alcohol 18,2 2 alpha -C from aliphatic
0,20 1 -CC(O)CO 49,0 1 alpha -O from aliphatic
OH 12,84 11,00 carboxylic acid 18,8 2 beta -C from aliphatic
0,00 1 -C 20,2 2 beta -O from aliphatic
1,84 general corrections -2,5 1 gamma -C from aliphatic
CH 3,54 1,44 cyclohexane 0,0 1 delta -C(=O)-O from aliphatic
2,10 1 alpha -O from methine 0,3 1 delta -O from aliphatic
0,00 1 beta -O from methine -19,5 general corrections
0,00 1 beta -O from methine CH 71,0 -7,4 cyclohexane
CH 3,54 1,44 cyclohexane 18,2 2 alpha -C from aliphatic
49,0 1 alpha -O from aliphatic
2,10 1 alpha -O from methine
18,8 2 beta -C from aliphatic
0,00 1 beta -O from methine
10,1 1 beta -O from aliphatic
CH 3,54 1,44 cyclohexane
-2,8 1 gamma -C(=O)-O from aliphatic
2,10 1 alpha -O from methine
-2,5 1 gamma -C from aliphatic
0,00 1 beta -O from methine
-12,4 2 gamma -O from aliphatic
CH2 2,09;1,845000 1,44 cyclohexane 0,0 general corrections
0,15 1 beta -O from methylene CH 71,0 -7,4 cyclohexane
0,23 1 beta -C(=O)O from methylene 18,2 2 alpha -C from aliphatic
0,15 1 beta -O from methylene 49,0 1 alpha -O from aliphatic
CH2 2,09;1,845000 1,44 cyclohexane 18,8 2 beta -C from aliphatic
0,15 1 beta -O from methylene 10,1 1 beta -O from aliphatic
0,23 1 beta -C(=O)O from methylene -2,8 1 gamma -C(=O)-O from aliphatic
0,15 1 beta -O from methylene -2,5 1 gamma -C from aliphatic
-12,4 2 gamma -O from aliphatic
1H NMR Coupling Constant Prediction 0,0 general corrections
CH2 38,0 -7,4 cyclohexane
shift atom index coupling partner. constant and vector 18,2 2 alpha -C from aliphatic
2,0 1 beta -C(=O)-O from aliphatic
4,62 13 18,8 2 beta -C from aliphatic
5,91 11 20,2 2 beta -O from aliphatic
4,4 10 -2,5 1 gamma -C from aliphatic
4,4 12 -6,2 1 gamma -O from aliphatic
12,84 9 0,3 1 delta -O from aliphatic
3,54 4 -5,4 general corrections
3 7,0 H-C-C-H CH2 38,0 -7,4 cyclohexane
5 7,0 H-C-C-H 18,2 2 alpha -C from aliphatic
3,54 3 2,0 1 beta -C(=O)-O from aliphatic
4 7,0 H-C-C-H 18,8 2 beta -C from aliphatic
2 7,0 H-C-CH-H 20,2 2 beta -O from aliphatic
3,54 5 -2,5 1 gamma -C from aliphatic
4 7,0 H-C-C-H -6,2 1 gamma -O from aliphatic
6 7,0 H-C-CH-H 0,3 1 delta -O from aliphatic
1,97 2 diastereotopic -12,4 H-C-H -5,4 general corrections
3 7,0 H-CH-C-H C 177,2 166,0 1-carboxyl
1,97 6 diastereotopic -12,4 H-C-H 15,0 1 -C(CC)CC
5 7,0 H-CH-C-H -3,8 general corrections
26. Tetra decanoic acid
O
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):