Spektraris NMR
5a,17a-dihydroxy-6a,7a-epoxy-1-oxo-3b-O-sulfatewitha-24-enolide
Common Name: 5a,17a-dihydroxy-6a,7a-epoxy-1-oxo-3b-O-sulfatewitha-24-enolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O10S/c1-13-10-19(36-24(30)14(13)2)15(3)27(31)9-7-17-21-18(6-8-25(17,27)4)26(5)20(29)11-16(38-39(33,34)35)12-28(26,32)23-22(21)37-23/h15-19,21-23,31-32H,6-12H2,1-5H3,(H,33,34,35)/t15-,16+,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKey: InChIKey=UPDQBLXDBCLBFJ-WRKXBZDGSA-N
Formula: C28H40O10S1
Molecular Weight: 568.678369
Exact Mass: 568.234218
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Misra, L., Lal, P., Sangwan, R.S., Sangwan, N.S., Uniyal, G.C., Tuli, R. Phytochemistry (2005) 66, 2702-7
Species:
Notes: Family : Steroids, Type : 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) | 210.6 |
| 2 (CH2) | 39.7 |
| 3 (CH) | 73 |
| 4 (CH2) | 45.7 |
| 5 (C) | 73.5 |
| 6 (CH) | 57.3 |
| 7 (CH) | 57 |
| 8 (CH) | 36.9 |
| 9 (CH) | 44.6 |
| 10 (C) | 53 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 37.9 |
| 13 (C) | 50 |
| 14 (CH) | 46.7 |
| 15 (CH2) | 23.8 |
| 16 (CH2) | 33.9 |
| 17 (C) | 85 |
| 18 (CH3) | 10.2 |
| 19 (CH3) | 16.6 |
| 20 (CH) | 36.6 |
| 21 (CH3) | 15.6 |
| 22 (CH) | 80.5 |
| 23 (CH2) | 33.6 |
| 24 (C) | 153.2 |
| 25 (C) | 121.7 |
| 26 (C) | 168.8 |
| 27 (CH3) | 12.6 |
| 28 (CH3) | 20.7 |
