Spektraris NMR
(5α,7α,13α,20S,21R,23R,24S)-7,24,25-Trihydroxy-21-methoxy-4,4,8-trimethyl-21,23-epoxycholest-14-en-3-one
Common Name: (5α,7α,13α,20S,21R,23R,24S)-7,24,25-Trihydroxy-21-methoxy-4,4,8-trimethyl-21,23-epoxycholest-14-en-3-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O6/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/h10,17-19,21-22,24-26,33-35H,9,11-16H2,1-8H3/t17-,18-,19+,21+,22-,24+,25?,26-,29-,30+,31-/m0/s1
InChIKey: InChIKey=UTGJQBYMUPRIKQ-HDCATRTQSA-N
Formula: C31H50O6
Molecular Weight: 518.72628
Exact Mass: 518.360739
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mitsui, K., Saito, H., Yamamura, R., Fukaya, H., Hitotsuyanagi, Y., Takeya, K. Chem Pharm Bull (2007) 55, 1442-7
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 (CH2) | 38.6 |
| 2 (CH2) | 34 |
| 3 (C) | 217.3 |
| 4 (C) | 47 |
| 5 (CH) | 46.6 |
| 6 (CH2) | 24.8 |
| 7 (CH) | 72 |
| 8 (C) | 44.1 |
| 9 (CH) | 41 |
| 10 (C) | 37.2 |
| 11 (CH2) | 16.4 |
| 12 (CH2) | 32.7 |
| 13 (C) | 46.6 |
| 14 (C) | 161.5 |
| 15 (CH) | 120 |
| 16 (CH2) | 35 |
| 17 (CH) | 52.5 |
| 18 (CH3) | 20.1 |
| 19 (CH3) | 15 |
| 20 (CH) | 44.6 |
| 21 (CH) | 104.6 |
| 22 (CH2) | 31.4 |
| 23 (CH) | 78.9 |
| 24 (CH) | 76.6 |
| 25 (C) | 72.9 |
| 26 (CH3) | 26.4 |
| 27 (CH3) | 26.4 |
| 28 (CH3) | 26.3 |
| 29 (CH3) | 21.2 |
| 30 (CH3) | 27.1 |
| 21a (CH3) | 55.2 |
