(22R)-1alpha-Acetoxy-3beta-(beta-D-glucopyranosyloxy)-22,27-dihydroxyergosta-5,24-diene-26-oic acid delta-lactone

(22R)-1alpha-Acetoxy-3beta-(beta-D-glucopyranosyloxy)-22,27-dihydroxyergosta-5,24-diene-26-oic acid delta-lactone

Common Name: (22R)-1alpha-Acetoxy-3beta-(beta-D-glucopyranosyloxy)-22,27-dihydroxyergosta-5,24-diene-26-oic acid delta-lactone

Synonyms: (22R)-1alpha-Acetoxy-3beta-(beta-D-glucopyranosyloxy)-22,27-dihydroxyergosta-5,24-diene-26-oic acid delta-lactone

CAS Registry Number:

InChI: InChI=1S/C36H54O11/c1-17-12-27(46-33(43)23(17)15-37)18(2)24-8-9-25-22-7-6-20-13-21(45-34-32(42)31(41)30(40)28(16-38)47-34)14-29(44-19(3)39)36(20,5)26(22)10-11-35(24,25)4/h6,18,21-22,24-32,34,37-38,40-42H,7-16H2,1-5H3/t18-,21+,22-,24+,25-,26-,27+,28+,29-,30+,31-,32+,34+,35+,36-/m0/s1

InChIKey: InChIKey=SKADEWVNQSRPEJ-SQXNYGDCSA-N

Formula: C36H54O11

Molecular Weight: 662.808747

Exact Mass: 662.366613

NMR Solvent: DMSO-d6

MHz:

Calibration:

NMR references: 13C - Ahmad, S., Yasmin, R., Malik, A. Chem Pharm Bull (1999) 47, 477-80

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 (CH) 75.4
2 (CH2) 34.8
3 (CH) 73.4
4 (CH2) 38.8
5 (C) 136.8
6 (CH) 124.9
7 (CH2) 31.7
8 (CH) 31.3
9 (CH) 42.1
10 (C) 41.3
11 (CH2) 21.7
12 (CH2) 39.3
13 (C) 42.8
14 (CH) 56.5
15 (CH2) 24.4
16 (CH2) 27.3
17 (CH) 51.8
18 (CH3) 12.4
19 (CH3) 19.3
20 (CH) 38.9
21 (CH3) 13.3
22 (CH) 78.4
23 (CH2) 30.1
24 (C) 154.4
25 (C) 122.9
26 (C) 166.6
27 (CH2) 57.6
28 (CH3) 20.4
1' (CH) 101.4
2' (CH) 74.9
3' (CH) 77.2
4' (CH) 71.5
5' (CH) 77.6
6' (CH2) 62.4
1a (C) 170.7
1b (CH3) 21.4