(17S,20R,22R)-5b,6b:18,20-diepoxy-18-hydroxy-1-oxowitha-2,5,24-trienolide

(17S,20R,22R)-5b,6b:18,20-diepoxy-18-hydroxy-1-oxowitha-2,5,24-trienolide

Common Name: (17S,20R,22R)-5b,6b:18,20-diepoxy-18-hydroxy-1-oxowitha-2,5,24-trienolide

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,24,30,32H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,24+,25+,26-,27-,28-/m1/s1

InChIKey: InChIKey=JAQPZFGKYMQWIT-NYFPIXRESA-N

Formula: C28H36O7

Molecular Weight: 484.582307

Exact Mass: 484.246104

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Misico, R.I., Gil, R.R., Oberti, J.C., Veleiro, A.S., Burton, G. J Nat Prod (2000) 63, 1329-32

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) 202.5
2 (CH) 132
3 (CH) 142.4
4 (CH) 69.7
5 (C) 63.9
6 (CH) 62.7
7 (CH2) 31.3
8 (CH) 30.3
9 (CH) 44.4
10 (C) 47.8
11 (CH2) 24.6
12 (CH2) 37
13 (C) 58.8
14 (CH) 54.7
15 (CH2) 25.4
16 (CH2) 27.5
17 (CH) 57
18 (CH) 103.6
19 (CH3) 17.8
20 (C) 84.8
21 (CH3) 23.7
22 (CH) 80.5
23 (CH2) 32.1
24 (C) 148.6
25 (C) 122
26 (C) 165.7
27 (CH3) 12.4
28 (CH3) 20.4