(20S, 22R)-4β, 5β, 6α, 27-tetrahydroxy-1-oxo-witha-2,24-dienolide

(20S, 22R)-4β, 5β, 6α, 27-tetrahydroxy-1-oxo-witha-2,24-dienolide

Common Name: (20S, 22R)-4β, 5β, 6α, 27-tetrahydroxy-1-oxo-witha-2,24-dienolide

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C28H40O7/c1-14-11-21(35-25(33)17(14)13-29)15(2)18-5-6-19-16-12-24(32)28(34)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31-32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24-,26+,27-,28+/m0/s1

InChIKey: InChIKey=MYGPMUHRIQQNSB-DAKZBPTQSA-N

Formula: C28H40O7

Molecular Weight: 488.61407

Exact Mass: 488.277404

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) 201.3
2 (CH) 127.6
3 (CH) 144.5
4 (CH) 66.9
5 (C) 77.3
6 (CH) 74.4
7 (CH2) 36.6
8 (CH) 33.7
9 (CH) 44.9
10 (C) 56.8
11 (CH2) 22.6
12 (CH2) 39.1
13 (C) 43
14 (CH) 55.6
15 (CH2) 24
16 (CH2) 27.2
17 (CH) 51.8
18 (CH3) 10
19 (CH3) 11.8
20 (CH) 38.7
21 (CH3) 13.2
22 (CH) 78.7
23 (CH2) 29.8
24 (C) 153.8
25 (C) 125.5
26 (C) 167.2
27 (CH2) 56.8
28 (CH3) 20