Spektraris NMR
(5α,7α,13α,17α,20S,21S,23R,24R)-7,24,25-Trihydroxy-21-methoxy-4,4,8-trimethyl-21,23-epoxycholesta-1,14-dien-3-one
Common Name: (5α,7α,13α,17α,20S,21S,23R,24R)-7,24,25-Trihydroxy-21-methoxy-4,4,8-trimethyl-21,23-epoxycholesta-1,14-dien-3-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,12,14,17-19,21-22,24-26,33-35H,9,11,13,15-16H2,1-8H3/t17-,18-,19+,21+,22-,24+,25+,26+,29-,30+,31-/m0/s1
InChIKey: InChIKey=XCCPYESNSWQOFT-NFEZNXCZSA-N
Formula: C31H48O6
Molecular Weight: 516.710399
Exact Mass: 516.345089
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mulholland, D.A., Monkhe, T.V., Taylor, D.A.H., Rajab, M.S. Phytochemistry (1999) 52, 123-6
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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 (CH) | 158 |
| 2 (CH) | 125 |
| 3 (C) | 205 |
| 4 (C) | 44.7 |
| 5 (CH) | 45.8 |
| 6 (CH2) | 24.2 |
| 7 (CH) | 71.5 |
| 8 (C) | 44.2 |
| 9 (CH) | 36.7 |
| 10 (C) | 40.1 |
| 11 (CH2) | 16.3 |
| 12 (CH2) | 34.7 |
| 13 (C) | 46.8 |
| 14 (C) | 161 |
| 15 (CH) | 119 |
| 16 (CH2) | 33.7 |
| 17 (CH) | 57.6 |
| 18 (CH3) | 21.5 |
| 19 (CH3) | 18.9 |
| 20 (CH) | 44.4 |
| 21 (CH) | 109 |
| 22 (CH2) | 32.6 |
| 23 (CH) | 75.4 |
| 24 (CH) | 77.2 |
| 25 (C) | 73.1 |
| 26 (CH3) | 26.5 |
| 27 (CH3) | 26.4 |
| 28 (CH3) | 27.1 |
| 29 (CH3) | 19.6 |
| 30 (CH3) | 27.5 |
| 21a (CH3) | 55.6 |
