Spektraris NMR
3alpha,11-Dihydroxy-9,11-secocholesta-4,7-diene-6,9-dione
Common Name: 3alpha,11-Dihydroxy-9,11-secocholesta-4,7-diene-6,9-dione
Synonyms: 3alpha,11-Dihydroxy-9,11-secocholesta-4,7-diene-6,9-dione
CAS Registry Number:
InChI: InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h15-19,21-22,28-29H,6-14H2,1-5H3/t18-,19-,21-,22+,26-,27+/m1/s1
InChIKey: InChIKey=CUXKHWOVNBHMCR-XUZVPHHTSA-N
Formula: C27H42O4
Molecular Weight: 430.621001
Exact Mass: 430.30831
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - van Wyk, A.W.W., Gray, C.A., Whibley, C.E., Osoniyi, O., Hendricks, D.T., Caira, M.R., Davies-Coleman, M.T. J Nat Prod (2008) 71, 420-5
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) | 25 |
| 2 (CH2) | 27.2 |
| 3 (CH) | 63 |
| 4 (CH) | 135.2 |
| 5 (C) | 140.4 |
| 6 (C) | 187.5 |
| 7 (CH) | 138.7 |
| 8 (C) | 153.5 |
| 9 (C) | 201.8 |
| 10 (C) | 49.2 |
| 11 (CH2) | 59 |
| 12 (CH2) | 41.3 |
| 13 (C) | 47.9 |
| 14 (CH) | 44 |
| 15 (CH2) | 27 |
| 16 (CH2) | 26.4 |
| 17 (CH) | 50.3 |
| 18 (CH3) | 17.7 |
| 19 (CH3) | 26.8 |
| 20 (CH) | 34.6 |
| 21 (CH3) | 18.8 |
| 22 (CH2) | 35.5 |
| 23 (CH2) | 24.4 |
| 24 (CH2) | 39.4 |
| 25 (CH) | 28 |
| 26 (CH3) | 22.8 |
| 27 (CH3) | 23 |
