Spektraris NMR
(24R,25S,26R)-5alpha,24,25-Trihydroxy-6beta,26-diacetoxy-22,26-epoxy-17,18-cyclo-13,17-secoergosta-2,13(18),14,16-tetrene-1-one
Common Name: (24R,25S,26R)-5alpha,24,25-Trihydroxy-6beta,26-diacetoxy-22,26-epoxy-17,18-cyclo-13,17-secoergosta-2,13(18),14,16-tetrene-1-one
Synonyms: (24R,25S,26R)-5alpha,24,25-Trihydroxy-6beta,26-diacetoxy-22,26-epoxy-17,18-cyclo-13,17-secoergosta-2,13(18),14,16-tetrene-1-one
CAS Registry Number:
InChI: InChI=1S/C32H42O9/c1-17(25-16-29(4,36)31(6,37)28(41-25)40-19(3)34)20-9-11-22-21(14-20)10-12-24-23(22)15-27(39-18(2)33)32(38)13-7-8-26(35)30(24,32)5/h7-9,11,14,17,23-25,27-28,36-38H,10,12-13,15-16H2,1-6H3/t17-,23-,24-,25?,27+,28-,29+,30-,31+,32-/m0/s1
InChIKey: InChIKey=FFLGTXUBGDNZEQ-ZWAFIXCJSA-N
Formula: C32H42O9
Molecular Weight: 570.671705
Exact Mass: 570.282883
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tettamanzi, M.C., Veleiro, A.S., Oberti, J.C., Burton, G. J Nat Prod (1998) 61, 338-42
Species:
Notes: Family : Steroids, Type : Abeo-Ergostanes, Group : Withanolides; 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 (C) | 202.6 |
| 2 (CH) | 128.9 |
| 3 (CH) | 140.4 |
| 4 (CH2) | 35.2 |
| 5 (C) | 75.6 |
| 6 (CH) | 76.2 |
| 7 (CH2) | 30.6 |
| 8 (CH) | 33 |
| 9 (CH) | 38 |
| 10 (C) | 52.3 |
| 11 (CH2) | 25.9 |
| 12 (CH2) | 30.5 |
| 13 (C) | 137.4 |
| 14 (C) | 137.3 |
| 15 (CH) | 125.5 |
| 16 (CH) | 125.5 |
| 17 (C) | 140 |
| 18 (CH) | 128.9 |
| 19 (CH3) | 14.6 |
| 20 (CH) | 43.2 |
| 21 (CH3) | 16.8 |
| 22 (CH) | 75.6 |
| 23 (CH2) | 39.3 |
| 24 (C) | 74 |
| 25 (C) | 76.1 |
| 26 (CH) | 94.5 |
| 27 (CH3) | 15.6 |
| 28 (CH3) | 22.4 |
| 6a (C) | 169.9 |
| 6b (CH3) | 21.3 |
| 26a (C) | 169.9 |
| 26b (CH3) | 21.4 |
