Spektraris NMR
Withaferine A
Common Name: Withaferine A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChIKey: InChIKey=DBRXOUCRJQVYJQ-CKNDUULBSA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Alfonso, D., Kapetanidis, I., Bernardinelli, G. J Nat Prod (1991) 54, 1576-82
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) | 132.3 |
| 3 (CH) | 142.2 |
| 4 (CH) | 69.9 |
| 5 (C) | 63.9 |
| 6 (CH) | 62.3 |
| 7 (CH2) | 31.3 |
| 8 (CH) | 29.8 |
| 9 (CH) | 44.2 |
| 10 (C) | 47.8 |
| 11 (CH2) | 22.1 |
| 12 (CH2) | 39.4 |
| 13 (C) | 42.6 |
| 14 (CH) | 56.1 |
| 15 (CH2) | 24.3 |
| 16 (CH2) | 27.3 |
| 17 (CH) | 52.1 |
| 18 (CH3) | 11.6 |
| 19 (CH3) | 17.3 |
| 20 (CH) | 38.9 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.8 |
| 23 (CH2) | 29.9 |
| 24 (C) | 153 |
| 25 (C) | 125.8 |
| 26 (C) | 167 |
| 27 (CH2) | 57.4 |
| 28 (CH3) | 20 |
