Spektraris NMR
Cholest-1-ene-3,22-dione
Common Name: Cholest-1-ene-3,22-dione
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H42O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h12,14,17-19,21-24H,6-11,13,15-16H2,1-5H3/t18-,19-,21-,22+,23-,24-,26-,27+/m0/s1
InChIKey: InChIKey=HKCVORFQIUQTAE-MQZVNPJRSA-N
Formula: C27H42O2
Molecular Weight: 398.622191
Exact Mass: 398.318481
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Duh, C.Y., El-Gamal, A.A., Song, P.Y., Wang, S.K., Dai, C.F. J Nat Prod (2004) 67, 1650-3
Species:
Notes: Family : Steroids, Type : Cholestanes; 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 (CH) | 158.4 |
| 2 (CH) | 127.4 |
| 3 (C) | 200.2 |
| 4 (CH2) | 41 |
| 5 (CH) | 44.2 |
| 6 (CH2) | 27.6 |
| 7 (CH2) | 31.2 |
| 8 (CH) | 35.6 |
| 9 (CH) | 49.9 |
| 10 (C) | 38.9 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 39.6 |
| 13 (C) | 42.9 |
| 14 (CH) | 55.7 |
| 15 (CH2) | 24.3 |
| 16 (CH2) | 27.5 |
| 17 (CH) | 52.1 |
| 18 (CH3) | 12.4 |
| 19 (CH3) | 13 |
| 20 (CH) | 49.4 |
| 21 (CH3) | 16.5 |
| 22 (C) | 214.9 |
| 23 (CH2) | 39.7 |
| 24 (CH2) | 32.4 |
| 25 (CH) | 27.7 |
| 26 (CH3) | 22.4 |
| 27 (CH3) | 22.4 |
