Spektraris NMR
3α-Hydroxy-11-acetoxy-9,11-seco-cholest-4,7-dien-6,9-dione
Common Name: 3α-Hydroxy-11-acetoxy-9,11-seco-cholest-4,7-dien-6,9-dione
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h16-19,21,23-24,31H,7-15H2,1-6H3/t19-,21-,23-,24+,28-,29+/m1/s1
InChIKey: InChIKey=OWQXCLUAPFICQF-ZHEWJRJSSA-N
Formula: C29H44O5
Molecular Weight: 472.657759
Exact Mass: 472.318875
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) | 63.1 |
| 4 (CH) | 135.3 |
| 5 (C) | 140.5 |
| 6 (C) | 187.5 |
| 7 (CH) | 138.2 |
| 8 (C) | 153.4 |
| 9 (C) | 200.4 |
| 10 (C) | 49.1 |
| 11 (CH2) | 61 |
| 12 (CH2) | 37.2 |
| 13 (C) | 47.7 |
| 14 (CH) | 43.7 |
| 15 (CH2) | 27.3 |
| 16 (CH2) | 26.3 |
| 17 (CH) | 50.7 |
| 18 (CH3) | 17.5 |
| 19 (CH3) | 26.7 |
| 20 (CH) | 34.6 |
| 21 (CH3) | 18.9 |
| 22 (CH2) | 35.4 |
| 23 (CH2) | 24.4 |
| 24 (CH2) | 39.4 |
| 25 (CH) | 27.9 |
| 26 (CH3) | 22.7 |
| 27 (CH3) | 22.5 |
| 11a (C) | 171 |
| 11b (CH3) | 21.1 |
