Spektraris NMR
5beta-Hydroxystigmastane-3,6-dione
Common Name: 5beta-Hydroxystigmastane-3,6-dione
Synonyms: 5beta-Hydroxystigmastane-3,6-dione
CAS Registry Number:
InChI: InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-20,22-25,32H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
InChIKey: InChIKey=KGBZCIQSCKWBEJ-NFVQQQKOSA-N
Formula: C29H48O3
Molecular Weight: 444.690712
Exact Mass: 444.360345
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kovganko, N.V., Chernov, Y.G. Chem Nat Compd (2001) 37, 351-5
Species:
Notes: Family : Steroids, Type : Stigmastanes; 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) | 32.1 |
| 2 (CH2) | 37.4 |
| 3 (C) | 207.9 |
| 4 (CH2) | 48.8 |
| 5 (C) | 85.1 |
| 6 (C) | 210.2 |
| 7 (CH2) | 42.4 |
| 8 (CH) | 37.1 |
| 9 (CH) | 43.2 |
| 10 (C) | 44.4 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 39.7 |
| 13 (C) | 43.2 |
| 14 (CH) | 56.5 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 28.5 |
| 17 (CH) | 56.2 |
| 18 (CH3) | 12.2 |
| 19 (CH3) | 16.7 |
| 20 (CH) | 36.4 |
| 21 (CH3) | 19 |
| 22 (CH2) | 34.2 |
| 23 (CH2) | 26.5 |
| 24 (CH) | 46.1 |
| 25 (CH) | 29.5 |
| 26 (CH3) | 19.3 |
| 27 (CH3) | 20 |
| 24a (CH2) | 23.4 |
| 24b (CH3) | 12.1 |
