Spektraris NMR
methyl 3a,24S-dihydroxytirucalla-8,25-dien-21-oate
Common Name: methyl 3a,24S-dihydroxytirucalla-8,25-dien-21-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O4/c1-19(2)24(32)11-9-20(27(34)35-8)21-13-17-31(7)23-10-12-25-28(3,4)26(33)15-16-29(25,5)22(23)14-18-30(21,31)6/h20-21,24-26,32-33H,1,9-18H2,2-8H3/t20-,21-,24-,25-,26+,29+,30-,31+/m0/s1
InChIKey: InChIKey=DMBACTHBBJOGIN-DVFSKWCBSA-N
Formula: C31H50O4
Molecular Weight: 486.72747
Exact Mass: 486.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, Y., Abreu, P. Phytochemistry (2006) 67, 1309-15
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) | 30.9 |
| 2 (CH2) | 25.8 |
| 3 (CH) | 75.9 |
| 4 (C) | 37.7 |
| 5 (CH) | 44.8 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 26.5 |
| 8 (C) | 132.9 |
| 9 (C) | 134.4 |
| 10 (C) | 37.2 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 30.9 |
| 13 (C) | 44.8 |
| 14 (C) | 49.9 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 28.7 |
| 17 (CH) | 46.5 |
| 18 (CH3) | 15.9 |
| 19 (CH3) | 19.9 |
| 20 (CH) | 49.1 |
| 21 (C) | 176.8 |
| 22 (CH2) | 34.8 |
| 23 (CH2) | 32.4 |
| 24 (CH) | 75.9 |
| 25 (C) | 147.1 |
| 26 (CH3) | 17.1 |
| 27 (CH2) | 111.7 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 22.2 |
| 30 (CH3) | 24.4 |
| 21a (CH3) | 51.2 |
