Withaphysalin R

Withaphysalin R

Common Name: Withaphysalin R

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C29H40O7/c1-15-13-23(35-24(32)16(15)2)27(4)20-9-8-19-17-14-22(31)29(33)11-6-7-21(30)26(29,3)18(17)10-12-28(19,20)25(34-5)36-27/h6-7,17-20,22-23,25,31,33H,8-14H2,1-5H3/t17-,18+,19+,20-,22-,23-,25+,26+,27-,28-,29+/m1/s1

InChIKey: InChIKey=MTEZZEZYSSQMGV-CFOUUKSXSA-N

Formula: C29H40O7

Molecular Weight: 500.624806

Exact Mass: 500.277404

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Ma, L., Gan, X.W., He, Q.P., Bai, H.Y., Arfan, M., Lou, F.C., Hu, L.H. Helv Chim Acta (2007) 90, 1406-19

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) 205.6
2 (CH) 127.9
3 (CH) 141.9
4 (CH2) 35.2
5 (C) 76.9
6 (CH) 73.5
7 (CH2) 25.8
8 (CH) 31.2
9 (CH) 40.4
10 (C) 51.6
11 (CH2) 30.9
12 (CH2) 34.7
13 (C) 58.1
14 (CH) 55.7
15 (CH2) 33
16 (CH2) 25.1
17 (CH) 56
18 (CH) 108.4
19 (CH3) 15.1
20 (C) 84.6
21 (CH3) 20.4
22 (CH) 80.7
23 (CH2) 30.9
24 (C) 148.8
25 (C) 121.6
26 (C) 166.5
27 (CH3) 11.9
28 (CH3) 20
18a (CH3) 55.2