Spektraris NMR
Cholest-7-en-3,5,7-triol
Common Name: Cholest-7-en-3,5,7-triol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25,29)15-16-27(22,23)30/h15-16,18-23,28-30H,6-14,17H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
InChIKey: InChIKey=PZFKMXUOAPXMRJ-MEKQHADNSA-N
Formula: C27H46O3
Molecular Weight: 418.653359
Exact Mass: 418.344695
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) | 34.7 |
| 2 (CH2) | 30.1 |
| 3 (CH) | 66.4 |
| 4 (CH2) | 36.89 |
| 5 (C) | 82.1 |
| 6 (CH) | 135.4 |
| 7 (CH) | 130.7 |
| 8 (C) | 79.4 |
| 9 (CH) | 51.6 |
| 10 (C) | 36.92 |
| 11 (CH2) | 20.6 |
| 12 (CH2) | 39.4 |
| 13 (C) | 44.7 |
| 14 (CH) | 51 |
| 15 (CH2) | 23.4 |
| 16 (CH2) | 28.2 |
| 17 (CH) | 56.4 |
| 18 (CH3) | 12.6 |
| 19 (CH3) | 18.1 |
| 20 (CH) | 35.2 |
| 21 (CH3) | 18.6 |
| 22 (CH2) | 35.9 |
| 23 (CH2) | 23.8 |
| 24 (CH2) | 39.4 |
| 25 (CH) | 28 |
| 26 (CH3) | 22.8 |
| 27 (CH3) | 22.5 |
