Spektraris NMR
5b,6b-epoxy-4b-hydroxy-1-oxo-witha-2,16,24-trienolide
Common Name: 5b,6b-epoxy-4b-hydroxy-1-oxo-witha-2,16,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h6,8-9,16-17,19-21,23-24,30H,7,10-13H2,1-5H3/t16-,17-,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChIKey: InChIKey=AASNMOOLVFBNQX-YAGAGHGOSA-N
Formula: C28H36O5
Molecular Weight: 452.583497
Exact Mass: 452.256274
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) | 202.4 |
| 2 (CH) | 131.9 |
| 3 (CH) | 143 |
| 4 (CH) | 69.4 |
| 5 (C) | 63 |
| 6 (CH) | 60 |
| 7 (CH2) | 30.6 |
| 8 (CH) | 28 |
| 9 (CH) | 44.2 |
| 10 (C) | 46.3 |
| 11 (CH2) | 20.5 |
| 12 (CH2) | 33.9 |
| 13 (C) | 48 |
| 14 (CH) | 56.6 |
| 15 (CH2) | 32.2 |
| 16 (CH) | 124 |
| 17 (C) | 154.8 |
| 18 (CH3) | 15.5 |
| 19 (CH3) | 16.2 |
| 20 (CH) | 35.5 |
| 21 (CH3) | 15.7 |
| 22 (CH) | 78.6 |
| 23 (CH2) | 30.6 |
| 24 (C) | 149.9 |
| 25 (C) | 121 |
| 26 (C) | 167.3 |
| 27 (CH3) | 11.6 |
| 28 (CH3) | 19.7 |
