Spektraris NMR
3-epibetulinic acid-3-o-sulfate
Common Name: 3-epibetulinic acid-3-o-sulfate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=YFXBKUYUDSKMET-ULZDWRHHSA-N
Formula: C30H48O6S1
Molecular Weight: 536.765747
Exact Mass: 536.31716
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kitajirna J., Shindo M., Tanaka Y. Chem Pharm Bull (1990) 38, 714
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 34.2 |
| 2 (CH2) | 23.2 |
| 3 (CH) | 82.9 |
| 4 (C) | 37.8 |
| 5 (CH) | 50.4 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 34.6 |
| 8 (C) | 4.12 |
| 9 (CH) | 50.6 |
| 10 (C) | 37.6 |
| 11 (CH2) | 21 |
| 12 (CH2) | 26 |
| 13 (CH) | 38.5 |
| 14 (C) | 42.9 |
| 15 (CH2) | 31.2 |
| 16 (CH2) | 32.9 |
| 17 (C) | 56.6 |
| 18 (CH) | 47.7 |
| 19 (CH) | 49.7 |
| 20 (C) | 151.3 |
| 21 (CH2) | 30.3 |
| 22 (CH2) | 37.6 |
| 23 (CH3) | 28.9 |
| 24 (CH3) | 22.3 |
| 25 (CH3) | 16.3 |
| 26 (CH3) | 16.3 |
| 27 (CH3) | 15.1 |
| 28 (C) | 178.9 |
| 29 (CH2) | 109.8 |
| 30 (CH3) | 19.5 |
