Spektraris NMR
(20R, 22R,24S,25R)-4β, 20β-dihidroxy-5β,6β-epoxy-3β-methoxy-1-oxowithanolide
Common Name: (20R, 22R,24S,25R)-4β, 20β-dihidroxy-5β,6β-epoxy-3β-methoxy-1-oxowithanolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O7/c1-14-11-22(35-25(32)15(14)2)28(5,33)20-8-7-17-16-12-23-29(36-23)24(31)19(34-6)13-21(30)27(29,4)18(16)9-10-26(17,20)3/h14-20,22-24,31,33H,7-13H2,1-6H3/t14-,15+,16-,17-,18-,19-,20-,22+,23+,24-,26-,27-,28+,29-/m0/s1
InChIKey: InChIKey=AFBUGKSTCXETMA-IHDABQKYSA-N
Formula: C29H44O7
Molecular Weight: 504.656569
Exact Mass: 504.308704
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kuroyanagi, M., Shibata, K., Umehara, K. Chem Pharm Bull (1999) 47, 1646-9
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 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 (C) | 209.9 |
| 2 (CH2) | 39.6 |
| 3 (CH) | 77.5 |
| 4 (CH) | 75.2 |
| 5 (C) | 65 |
| 6 (CH) | 60.2 |
| 7 (CH2) | 31.3 |
| 8 (CH) | 28.8 |
| 9 (CH) | 42.8 |
| 10 (C) | 50.5 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 39.7 |
| 13 (C) | 42.9 |
| 14 (CH) | 56.6 |
| 15 (CH2) | 23.9 |
| 16 (CH2) | 21.5 |
| 17 (CH) | 54.6 |
| 18 (CH3) | 15.6 |
| 19 (CH3) | 14.2 |
| 20 (C) | 75.4 |
| 21 (CH3) | 21.3 |
| 22 (CH) | 80.3 |
| 23 (CH2) | 31.1 |
| 24 (CH) | 31.1 |
| 25 (CH) | 40.5 |
| 26 (C) | 176 |
| 27 (CH3) | 13.4 |
| 28 (CH3) | 20.5 |
| 3a (CH3) | 51.9 |
