Spektraris NMR
Bracteosin B
Common Name: Bracteosin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O9/c1-13-15(12-30)9-20(37-25(13)33)14(2)17-5-6-18-16-10-23-29(38-23)24(32)21(36-4)11-22(31)28(29,26(34)35)19(16)7-8-27(17,18)3/h14,16-21,23-24,30,32H,5-12H2,1-4H3,(H,34,35)/t14-,16-,17+,18-,19-,20+,21-,23+,24-,27+,28-,29-/m0/s1
InChIKey: InChIKey=RCAHXMJAUURLOY-FOJHVNBFSA-N
Formula: C29H40O9
Molecular Weight: 532.623616
Exact Mass: 532.267233
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Riaz, N., Malik, A., Nawaz, S.A., Muhammad, P., Choudhary, M.I. Chem Biodiversity (2004) 1, 1289-95
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) | 214.5 |
| 2 (CH2) | 43 |
| 3 (CH) | 74.8 |
| 4 (CH) | 77.1 |
| 5 (C) | 65.9 |
| 6 (CH) | 61.2 |
| 7 (CH2) | 29.9 |
| 8 (CH) | 27.4 |
| 9 (CH) | 46.6 |
| 10 (C) | 60.1 |
| 11 (CH2) | 22.6 |
| 12 (CH2) | 39.3 |
| 13 (C) | 43.2 |
| 14 (CH) | 56.2 |
| 15 (CH2) | 27.3 |
| 16 (CH2) | 38.8 |
| 17 (CH) | 51.2 |
| 18 (CH3) | 11.1 |
| 19 (C) | 180.3 |
| 20 (CH) | 38.7 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.7 |
| 23 (CH2) | 33.4 |
| 24 (C) | 152 |
| 25 (C) | 123.3 |
| 26 (C) | 166.9 |
| 27 (CH3) | 11.8 |
| 28 (CH2) | 61.8 |
| 3a (CH3) | 56.3 |
