Spektraris NMR
3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid
![3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid](/nmr/static/nmr/svg/6319.svg)
Common Name: 3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid
Synonyms: 3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid
CAS Registry Number:
InChI: InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,38-,39-,40+,41+,42+/m0/s1
InChIKey: InChIKey=MSSGJMKZJDPGIJ-UHGIRWQDSA-N
Formula: C42H64O16
Molecular Weight: 824.949595
Exact Mass: 824.419436
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Lacaille Dubois, M.A., Hanquet, B., Cui, Z.H., Lou, Z.C., Wagner, H. Phytochemistry (1997) 45, 985-90
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 37.5 |
| 2 (CH2) | 24.1 |
| 3 (CH) | 82.2 |
| 4 (C) | 53.9 |
| 5 (CH) | 46 |
| 6 (CH2) | 19.7 |
| 7 (CH2) | 31.6 |
| 8 (C) | 40 |
| 9 (CH) | 41.4 |
| 10 (C) | 35.2 |
| 11 (CH2) | 22.8 |
| 12 (CH) | 120.7 |
| 13 (C) | 144.3 |
| 14 (C) | 41.1 |
| 15 (CH2) | 34.6 |
| 16 (CH) | 72.5 |
| 17 (C) | 47.9 |
| 18 (CH) | 41.1 |
| 19 (CH2) | 46.5 |
| 20 (C) | 30.3 |
| 21 (CH2) | 34.6 |
| 22 (CH2) | 32 |
| 23 (CH) | 207.9 |
| 24 (CH3) | 10.3 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 17 |
| 27 (CH3) | 26.5 |
| 28 (C) | 177.1 |
| 29 (CH3) | 32.9 |
| 30 (CH3) | 24.4 |
| 1' (CH) | 101.4 |
| 2' (CH) | 81.6 |
| 3' (CH) | 15.2 |
| 4' (CH) | 71.8 |
| 5' (CH) | 76.4 |
| 6' (C) | 173.1 |
| 1'' (CH) | 104.7 |
| 2'' (CH) | 72.3 |
| 3'' (CH) | 72.9 |
| 4'' (CH) | 67.5 |
| 5'' (CH) | 73.8 |
| 6'' (CH2) | 59.6 |
