Spektraris NMR
3beta-Hydroxy-9-oxo-5,6alpha-epoxy-9,11-seco-5alpha-cholest-7-en-11-al
Common Name: 3beta-Hydroxy-9-oxo-5,6alpha-epoxy-9,11-seco-5alpha-cholest-7-en-11-al
Synonyms: 3beta-Hydroxy-9-oxo-5,6alpha-epoxy-9,11-seco-5alpha-cholest-7-en-11-al
CAS Registry Number:
InChI: InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h14-15,17-19,21-23,29H,6-13,16H2,1-5H3/t18-,19+,21-,22+,23+,25-,26-,27+/m1/s1
InChIKey: InChIKey=HWTUUAJZGNFIHU-AUZHTAODSA-N
Formula: C27H42O4
Molecular Weight: 430.621001
Exact Mass: 430.30831
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lu, Q., Faulkner, D.J. J Nat Prod (1997) 60, 195-8
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 (CH2) | 27.8 |
| 2 (CH2) | 30.5 |
| 3 (CH) | 68.3 |
| 4 (CH2) | 37.4 |
| 5 (C) | 63.5 |
| 6 (CH) | 53.5 |
| 7 (CH) | 139.8 |
| 8 (C) | 140.5 |
| 9 (C) | 200.7 |
| 10 (C) | 45.4 |
| 11 (CH) | 203.5 |
| 12 (CH2) | 50.6 |
| 13 (C) | 46.4 |
| 14 (CH) | 44.9 |
| 15 (CH2) | 26.6 |
| 16 (CH2) | 25.9 |
| 17 (CH) | 51.7 |
| 18 (CH3) | 16.7 |
| 19 (CH3) | 21.1 |
| 20 (CH) | 34.8 |
| 21 (CH3) | 19.3 |
| 22 (CH2) | 35.3 |
| 23 (CH2) | 24.3 |
| 24 (CH2) | 39.4 |
| 25 (CH) | 27.9 |
| 26 (CH3) | 22.5 |
| 27 (CH3) | 22.6 |
