Spektraris NMR
3-epibetulinic acid-3-o-sulfate methyl ester
Common Name: 3-epibetulinic acid-3-o-sulfate methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O6S/c1-19(2)20-11-16-31(26(32)36-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(37-38(33,34)35)27(3,4)22(28)12-15-30(23,29)7/h20-25H,1,9-18H2,2-8H3,(H,33,34,35)/t20-,21+,22-,23+,24+,25+,28-,29+,30+,31-/m0/s1
InChIKey: InChIKey=JKTLAMQCJZCEIH-SLDSERKVSA-N
Formula: C31H50O6S1
Molecular Weight: 550.792365
Exact Mass: 550.33281
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 (CH2) | 23 |
| 3 (CH) | 83.9 |
| 4 (C) | 37.6 |
| 5 (CH) | 50.2 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 34.3 |
| 8 (C) | 41 |
| 9 (CH) | 50.3 |
| 10 (C) | 37.2 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 25.8 |
| 13 (CH) | 38.3 |
| 14 (C) | 42.6 |
| 15 (CH2) | 30.8 |
| 16 (CH2) | 32.3 |
| 17 (C) | 56.7 |
| 18 (CH) | 47.3 |
| 19 (CH) | 49.7 |
| 20 (C) | 150.7 |
| 21 (CH2) | 29.9 |
| 22 (CH2) | 37 |
| 23 (CH3) | 28.6 |
| 24 (CH3) | 22.1 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 16.1 |
| 27 (CH3) | 15 |
| 28 (C) | 176.3 |
| 29 (CH2) | 109.9 |
| 30 (CH3) | 19.5 |
| 28a (CH3) | 51.2 |
