Spektraris NMR
BDBM50437342
Common Name: BDBM50437342
Synonyms: BDBM50437342
CAS Registry Number:
InChI: InChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-12-14-28(32)20-10-9-18-7-6-8-22(29)26(18,4)19(20)11-13-25(21,28)3/h6,8-9,12,19-20,23,31-32H,7,10-11,13-15H2,1-5H3/t19-,20+,23+,25+,26-,27+,28+/m0/s1
InChIKey: InChIKey=ZIJCEYWPASOHCN-AZEXKZARSA-N
Formula: C28H36O5
Molecular Weight: 452.583497
Exact Mass: 452.256274
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Vandevelde, V., Lavie, D. Phytochemistry (1982) 21, 731-3
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) | 198 |
| 2 (CH) | 128.2 |
| 3 (CH) | 145.2 |
| 4 (CH2) | 33.5 |
| 5 (C) | 135.2 |
| 6 (CH) | 125.4 |
| 7 (CH2) | 25.5 |
| 8 (CH) | 34.5 |
| 9 (CH) | 36 |
| 10 (C) | 50.7 |
| 11 (CH2) | 22.3 |
| 12 (CH2) | 28.7 |
| 13 (C) | 52.4 |
| 14 (C) | 84.4 |
| 15 (CH2) | 40 |
| 16 (CH) | 124.3 |
| 17 (C) | 156.5 |
| 18 (CH3) | 22.5 |
| 19 (CH3) | 18.7 |
| 20 (C) | 74.7 |
| 21 (CH3) | 22.6 |
| 22 (CH) | 79.5 |
| 23 (CH2) | 29.9 |
| 24 (C) | 149.2 |
| 25 (C) | 121.7 |
| 26 (C) | 165.2 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.6 |
