Spektraris NMR
3beta-(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyloxy)-21alpha-(alpha-L-rhamnopyranosyloxy)oleana-12-ene-22beta,24-diol
Common Name: 3beta-(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyloxy)-21alpha-(alpha-L-rhamnopyranosyloxy)oleana-12-ene-22beta,24-diol
Synonyms: 3beta-(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyloxy)-21alpha-(alpha-L-rhamnopyranosyloxy)oleana-12-ene-22beta,24-diol
CAS Registry Number:
InChI: InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)67-38-37(59)44(4)15-16-47(7)21(22(44)17-43(38,2)3)9-10-25-45(5)13-12-26(46(6,19-50)24(45)11-14-48(25,47)8)64-42-36(32(56)31(55)35(65-42)39(60)61)66-41-34(58)30(54)28(52)23(18-49)63-41/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/t20-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChIKey: InChIKey=AYVAZBJAERRTDF-VYNYWMMWSA-N
Formula: C48H78O19
Molecular Weight: 959.123395
Exact Mass: 958.51373
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Woldemichael, G.M., Montenegro, G., Timmermann, B.N. Phytochemistry (2003) 63, 853-7
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) | 39 |
| 2 (CH2) | 26.8 |
| 3 (CH) | 90.9 |
| 4 (C) | 44 |
| 5 (CH) | 56.2 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 31.2 |
| 8 (C) | 40.3 |
| 9 (CH) | 47.9 |
| 10 (C) | 36.9 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 122.7 |
| 13 (C) | 144.5 |
| 14 (C) | 42.2 |
| 15 (CH2) | 26.7 |
| 16 (CH2) | 27.5 |
| 17 (C) | 39.3 |
| 18 (CH) | 43.8 |
| 19 (CH2) | 47.5 |
| 20 (C) | 36.6 |
| 21 (CH) | 84.4 |
| 22 (CH) | 78.8 |
| 23 (CH3) | 22.8 |
| 24 (CH2) | 63.6 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 17 |
| 27 (CH3) | 26.7 |
| 28 (CH3) | 22.2 |
| 29 (CH3) | 31.1 |
| 30 (CH3) | 21.8 |
| 1' (CH) | 105.2 |
| 2' (CH) | 80.9 |
| 3' (CH) | 78.2 |
| 4' (CH) | 73.8 |
| 5' (CH) | 77.3 |
| 6' (C) | 172.2 |
| 1'' (CH) | 105.6 |
| 2'' (CH) | 72.8 |
| 3'' (CH) | 75.6 |
| 4'' (CH) | 71.3 |
| 5'' (CH) | 77.4 |
| 6'' (CH2) | 62.8 |
| 1''' (CH) | 104.8 |
| 2''' (CH) | 72.6 |
| 3''' (CH) | 72.9 |
| 4''' (CH) | 74.1 |
| 5''' (CH) | 70.6 |
| 6''' (CH3) | 18.7 |
