12β-acetoxy-4 deoxy, 5,6, deoxy-Δ5-Withanolide D

12β-acetoxy-4 deoxy, 5,6, deoxy-Δ5-Withanolide D

Common Name: 12β-acetoxy-4 deoxy, 5,6, deoxy-Δ5-Withanolide D

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C30H40O6/c1-16-14-26(36-27(33)17(16)2)30(6,34)23-13-12-21-20-11-10-19-8-7-9-24(32)28(19,4)22(20)15-25(29(21,23)5)35-18(3)31/h7,9-10,20-23,25-26,34H,8,11-15H2,1-6H3/t20-,21-,22-,23-,25+,26+,28-,29-,30+/m0/s1

InChIKey: InChIKey=OPBMWKKZPMWIGN-IKQYNNDNSA-N

Formula: C30H40O6

Molecular Weight: 496.636137

Exact Mass: 496.282489

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Cordero, C.P., Morantes, S.J., Paez, A., Rincon, J., Aristizabal, F.A. Fitoterapia (2009) 80, 364-8

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) 203.4
2 (CH) 127.9
3 (CH) 145.2
4 (CH2) 33.3
5 (C) 135.9
6 (CH) 124.3
7 (CH2) 31.6
8 (CH) 31.4
9 (CH) 41.5
10 (C) 50.2
11 (CH2) 30.4
12 (CH) 80.2
13 (C) 47.3
14 (CH) 55.3
15 (CH2) 23.4
16 (CH2) 23
17 (CH) 55.3
18 (CH3) 9.8
19 (CH3) 21.3
20 (C) 74.8
21 (CH3) 18.7
22 (CH) 80.8
23 (CH2) 30
24 (C) 148.7
25 (C) 122
26 (C) 165.9
27 (CH3) 20.5
28 (CH3) 12.4
12a (C) 170.1
12b (CH3) 21.8