Spektraris NMR
18-Acetoxywithanolide D
Common Name: 18-Acetoxywithanolide D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O8/c1-15-12-24(37-26(34)16(15)2)28(5,35)21-7-6-20-18-13-25-30(38-25)23(33)9-8-22(32)27(30,4)19(18)10-11-29(20,21)14-36-17(3)31/h8-9,18-21,23-25,33,35H,6-7,10-14H2,1-5H3/t18-,19+,20+,21-,23+,24-,25-,27+,28-,29-,30-/m1/s1
InChIKey: InChIKey=ADGDOIIPOAAERD-GSSQKPENSA-N
Formula: C30H40O8
Molecular Weight: 528.634946
Exact Mass: 528.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bravo, B.J., Sauvain, M., Gimenez, T.A., Balanza, E., Serani, L., Laprevote, O., Massiot, G., Lavaud, C. J Nat Prod (2001) 64, 720-5
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) | 202.3 |
| 2 (CH) | 132.1 |
| 3 (CH) | 142 |
| 4 (CH) | 69.8 |
| 5 (C) | 63.8 |
| 6 (CH) | 62.5 |
| 7 (CH2) | 31.5 |
| 8 (CH) | 29.6 |
| 9 (CH) | 44.2 |
| 10 (C) | 48 |
| 11 (CH2) | 22.1 |
| 12 (CH2) | 34.9 |
| 13 (C) | 45.2 |
| 14 (CH) | 56.2 |
| 15 (CH2) | 23.6 |
| 16 (CH2) | 21.8 |
| 17 (CH) | 54.9 |
| 18 (CH2) | 61.7 |
| 19 (CH3) | 17.6 |
| 20 (C) | 74.7 |
| 21 (CH3) | 21.2 |
| 22 (CH) | 80 |
| 23 (CH2) | 31.3 |
| 24 (C) | 149 |
| 25 (C) | 122 |
| 26 (C) | 166 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20.5 |
| 18a (C) | 171 |
| 18b (CH3) | 20.4 |
