Spektraris NMR
27-acetoxy-3-oxo-witha-1,4,24-trienolide
Common Name: 27-acetoxy-3-oxo-witha-1,4,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O5/c1-17-14-27(35-28(33)23(17)16-34-19(3)31)18(2)24-8-9-25-22-7-6-20-15-21(32)10-12-29(20,4)26(22)11-13-30(24,25)5/h10,12,15,18,22,24-27H,6-9,11,13-14,16H2,1-5H3/t18-,22-,24+,25-,26-,27+,29-,30+/m0/s1
InChIKey: InChIKey=CETRFDSAZIOLNA-QMCSEYPKSA-N
Formula: C30H40O5
Molecular Weight: 480.636732
Exact Mass: 480.287574
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 (CH) | 154.9 |
| 2 (CH) | 129.2 |
| 3 (C) | 186.7 |
| 4 (CH) | 123.5 |
| 5 (C) | 147.8 |
| 6 (CH2) | 29.4 |
| 7 (CH2) | 29.3 |
| 8 (CH) | 30.1 |
| 9 (CH) | 42.6 |
| 10 (C) | 47 |
| 11 (CH2) | 21.7 |
| 12 (CH2) | 39.3 |
| 13 (C) | 43 |
| 14 (CH) | 56.6 |
| 15 (CH2) | 24.7 |
| 16 (CH2) | 27.6 |
| 17 (CH) | 51.9 |
| 18 (CH3) | 11.9 |
| 19 (CH3) | 19.6 |
| 20 (CH) | 39.2 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.2 |
| 23 (CH2) | 31.7 |
| 24 (C) | 156.9 |
| 25 (C) | 122.9 |
| 26 (C) | 166.8 |
| 27 (CH2) | 58 |
| 28 (CH3) | 20.5 |
| 27a (C) | 171.7 |
| 27b (CH3) | 20.8 |
