Spektraris NMR
Withanolides M
Common Name: Withanolides M
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O9/c1-14-15(2)26(35)39-25(24(14)34)16(3)19-13-23(38-17(4)31)30(37)20-12-22(33)29(36)10-7-8-21(32)28(29,6)18(20)9-11-27(19,30)5/h7-8,13,16,18,20,22-25,33-34,36-37H,9-12H2,1-6H3/t16-,18-,20+,22+,23-,24-,25-,27+,28-,29-,30-/m0/s1
InChIKey: InChIKey=FDWCLDRQHDRCTO-ARYGQEGUSA-N
Formula: C30H40O9
Molecular Weight: 544.634351
Exact Mass: 544.267233
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Abe, F., Nagafuji, S., Okawa, M., Kinjo, J. Chem Pharm Bull (2006) 54, 1226-8
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) | 204.9 |
| 2 (CH) | 129.1 |
| 3 (CH) | 142.1 |
| 4 (CH2) | 36.9 |
| 5 (C) | 77.3 |
| 6 (CH) | 74.9 |
| 7 (CH2) | 28.5 |
| 8 (CH) | 37.2 |
| 9 (CH) | 36.5 |
| 10 (C) | 52.6 |
| 11 (CH2) | 24.4 |
| 12 (CH2) | 39.9 |
| 13 (C) | 53.5 |
| 14 (C) | 81.9 |
| 15 (CH) | 83.6 |
| 16 (CH) | 123 |
| 17 (C) | 162.2 |
| 18 (CH3) | 17.6 |
| 19 (CH3) | 15.3 |
| 20 (CH) | 32.7 |
| 21 (CH3) | 20.4 |
| 22 (CH) | 85.1 |
| 23 (CH) | 66.7 |
| 24 (C) | 153.4 |
| 25 (C) | 121.5 |
| 26 (C) | 164.7 |
| 27 (CH3) | 13 |
| 28 (CH3) | 15.8 |
| 15a (C) | 170.7 |
| 15b (CH3) | 21.5 |
