Spektraris NMR
12beta-Acetoxyergosta-5-ene-3beta,23-diol
Common Name: 12beta-Acetoxyergosta-5-ene-3beta,23-diol
Synonyms: 12beta-Acetoxyergosta-5-ene-3beta,23-diol
CAS Registry Number:
InChI: InChI=1S/C30H50O4/c1-17(2)19(4)27(33)14-18(3)24-10-11-25-23-9-8-21-15-22(32)12-13-29(21,6)26(23)16-28(30(24,25)7)34-20(5)31/h8,17-19,22-28,32-33H,9-16H2,1-7H3/t18-,19-,22+,23+,24-,25+,26+,27?,28-,29+,30-/m1/s1
InChIKey: InChIKey=FWOFLAFLCPNJMF-XMZRPQIDSA-N
Formula: C30H50O4
Molecular Weight: 474.716734
Exact Mass: 474.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wright, A.D., Goclik, E., Konig, G.M. J Nat Prod (2003) 66, 157-60
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) | 31.4 |
| 2 (CH2) | 31.5 |
| 3 (CH) | 71.6 |
| 4 (CH2) | 42.1 |
| 5 (C) | 140.6 |
| 6 (CH) | 121.5 |
| 7 (CH2) | 26.2 |
| 8 (CH) | 31 |
| 9 (CH) | 54.9 |
| 10 (C) | 36.6 |
| 11 (CH2) | 37.2 |
| 12 (CH) | 81.1 |
| 13 (C) | 46.2 |
| 14 (CH) | 49 |
| 15 (CH2) | 23.7 |
| 16 (CH2) | 27.6 |
| 17 (CH) | 55.1 |
| 18 (CH3) | 8.5 |
| 19 (CH3) | 19.3 |
| 20 (CH) | 39 |
| 21 (CH3) | 13.6 |
| 22 (CH2) | 41.1 |
| 23 (CH) | 70.8 |
| 24 (CH) | 32.7 |
| 25 (CH) | 35 |
| 26 (CH3) | 15.2 |
| 27 (CH3) | 20.1 |
| 12a (C) | 170.5 |
| 12b (CH3) | 21.7 |
| 24a (CH3) | 18 |
