Spektraris NMR
ergost-7-en-3-one
Common Name: ergost-7-en-3-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-21,24-26H,7-9,11-17H2,1-6H3/t19-,20+,21-,24+,25-,26-,27-,28+/m0/s1
InChIKey: InChIKey=FFLCKIGPXUHXHP-BPJRAAEVSA-N
Formula: C28H46O1
Molecular Weight: 398.665285
Exact Mass: 398.354866
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rosecke, J., Konig, W.A. Phytochemistry (2000) 54, 603-10
Species:
Notes: Family : Steroids, Type : Ergostanes; 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) | 38.8 |
| 2 (CH2) | 38.14 |
| 3 (C) | 211.98 |
| 4 (CH2) | 44.27 |
| 5 (CH) | 42.9 |
| 6 (CH2) | 30.08 |
| 7 (CH) | 116.98 |
| 8 (C) | 139.6 |
| 9 (CH) | 48.88 |
| 10 (C) | 34.43 |
| 11 (CH2) | 21.72 |
| 12 (CH2) | 39.45 |
| 13 (C) | 43.38 |
| 14 (CH) | 54.96 |
| 15 (CH2) | 22.98 |
| 16 (CH2) | 27.92 |
| 17 (CH) | 55.96 |
| 18 (CH3) | 11.92 |
| 19 (CH3) | 12.47 |
| 20 (CH) | 36.65 |
| 21 (CH3) | 19.03 |
| 22 (CH2) | 33.66 |
| 23 (CH2) | 30.71 |
| 24 (CH) | 39.08 |
| 25 (CH) | 31.49 |
| 26 (CH3) | 20.54 |
| 27 (CH3) | 17.61 |
| 24a (CH3) | 15.47 |
