Spektraris NMR
6a,7a-epoxy-3b,5a,17a-trihydroxy-1-oxo-witha-24-enolide
Common Name: 6a,7a-epoxy-3b,5a,17a-trihydroxy-1-oxo-witha-24-enolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O7/c1-13-10-19(34-24(31)14(13)2)15(3)27(32)9-7-17-21-18(6-8-25(17,27)4)26(5)20(30)11-16(29)12-28(26,33)23-22(21)35-23/h15-19,21-23,29,32-33H,6-12H2,1-5H3/t15-,16+,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKey: InChIKey=LYTPPHMBCJHGQC-WRKXBZDGSA-N
Formula: C28H40O7
Molecular Weight: 488.61407
Exact Mass: 488.277404
NMR Solvent: CDCl3
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) | 212 |
| 2 (CH2) | 41.3 |
| 3 (CH) | 66 |
| 4 (CH2) | 47 |
| 5 (C) | 73.2 |
| 6 (CH) | 56.6 |
| 7 (CH) | 56.8 |
| 8 (CH) | 35.3 |
| 9 (CH) | 44.9 |
| 10 (C) | 51.6 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 36.6 |
| 13 (C) | 48.3 |
| 14 (CH) | 45.6 |
| 15 (CH2) | 22.6 |
| 16 (CH2) | 32.6 |
| 17 (C) | 84.9 |
| 18 (CH3) | 9.3 |
| 19 (CH3) | 15.9 |
| 20 (CH) | 35.6 |
| 21 (CH3) | 15 |
| 22 (CH) | 78.9 |
| 23 (CH2) | 32.2 |
| 24 (C) | 151.6 |
| 25 (C) | 120 |
| 26 (C) | 168 |
| 27 (CH3) | 12.1 |
| 28 (CH3) | 20.7 |
