Spektraris NMR
3beta,6alpha,11-Trihydroxy-9,11-seco-5alpha-ergosta-7,24(28)-diene-9-one
Common Name: 3beta,6alpha,11-Trihydroxy-9,11-seco-5alpha-ergosta-7,24(28)-diene-9-one
Synonyms: 3beta,6alpha,11-Trihydroxy-9,11-seco-5alpha-ergosta-7,24(28)-diene-9-one
CAS Registry Number:
InChI: InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16-17,19-20,22-25,29-31H,3,7-15H2,1-2,4-6H3/t19-,20+,22-,23+,24-,25+,27-,28+/m1/s1
InChIKey: InChIKey=XHFAXVFEJWTPSR-GOXSGPQUSA-N
Formula: C28H46O4
Molecular Weight: 446.6635
Exact Mass: 446.33961
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Goetz, G.H., Harrigan, G.G., Likos, J. J Nat Prod (2001) 64, 1486-8
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) | 31.5 |
| 2 (CH2) | 30.1 |
| 3 (CH) | 68.2 |
| 4 (CH2) | 32.7 |
| 5 (CH) | 48 |
| 6 (CH) | 67.3 |
| 7 (CH) | 148.2 |
| 8 (C) | 134 |
| 9 (C) | 204 |
| 10 (C) | 44 |
| 11 (CH2) | 56.4 |
| 12 (CH2) | 41.2 |
| 13 (C) | 45.6 |
| 14 (CH) | 41.6 |
| 15 (CH2) | 26.3 |
| 16 (CH2) | 25.2 |
| 17 (CH) | 49.6 |
| 18 (CH3) | 16.6 |
| 19 (CH3) | 15.5 |
| 20 (CH) | 18.5 |
| 21 (CH3) | 33.5 |
| 22 (CH2) | 33.2 |
| 23 (CH2) | 30.8 |
| 24 (C) | 155 |
| 25 (CH) | 32.7 |
| 26 (CH3) | 21.3 |
| 27 (CH3) | 21.3 |
| 24a (CH2) | 106.5 |
