(4β,5β,6β,9ξ,14β,15α,22R)-4,14,15-Trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione

(4β,5β,6β,9ξ,14β,15α,22R)-4,14,15-Trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione

Common Name: (4β,5β,6β,9ξ,14β,15α,22R)-4,14,15-Trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C28H38O7/c1-13-10-19(34-24(32)14(13)2)15(3)17-11-22(31)27(33)18-12-23-28(35-23)21(30)7-6-20(29)26(28,5)16(18)8-9-25(17,27)4/h6-7,15-19,21-23,30-31,33H,8-12H2,1-5H3/t15-,16-,17+,18+,19+,21-,22-,23+,25+,26-,27+,28+/m0/s1

InChIKey: InChIKey=TUSMTCBTWSKFRH-BCYUGMNJSA-N

Formula: C28H38O7

Molecular Weight: 486.598188

Exact Mass: 486.261754

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Ahmad, S., Malik, A., Yasmin, R., Ullah, N., Gul, W., Khan, P.M., Nawaz, H.R., Afza, N. Phytochemistry (1999) 50, 647-51

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) 204.2
2 (CH) 130.7
3 (CH) 142.6
4 (CH) 70.4
5 (C) 64.4
6 (CH) 60.9
7 (CH2) 26.6
8 (CH) 39.1
9 (CH) 36.8
10 (C) 48.5
11 (CH2) 21.4
12 (CH2) 41.6
13 (C) 45.5
14 (C) 84.7
15 (CH) 78.8
16 (CH2) 36.1
17 (CH) 51.7
18 (CH3) 14.5
19 (CH3) 15.4
20 (CH) 38.1
21 (CH3) 17.3
22 (CH) 78.4
23 (CH2) 31.4
24 (C) 152.3
25 (C) 121.3
26 (C) 167.7
27 (CH3) 12.6
28 (CH3) 20.4