Spektraris NMR
Bracteosin A
Common Name: Bracteosin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O7/c1-14-16(13-30)10-21(35-26(14)33)15(2)18-6-7-19-17-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(17)8-9-27(18,19)3/h15,17-22,24-25,30,32H,6-13H2,1-5H3/t15-,17-,18?,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
InChIKey: InChIKey=HCYYYEATDHYCPB-JYZRLJDXSA-N
Formula: C29H42O7
Molecular Weight: 502.640687
Exact Mass: 502.293054
NMR Solvent: C
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) | 209.8 |
| 2 (CH2) | 39.1 |
| 3 (CH) | 74.4 |
| 4 (CH) | 75.1 |
| 5 (C) | 64.9 |
| 6 (CH) | 60.4 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 29.3 |
| 9 (CH) | 42.7 |
| 10 (C) | 50.4 |
| 11 (CH2) | 22.6 |
| 12 (CH2) | 39 |
| 13 (C) | 42.9 |
| 14 (CH) | 56 |
| 15 (CH2) | 27.2 |
| 16 (CH2) | 39.5 |
| 17 (CH) | 51.9 |
| 18 (CH3) | 11.5 |
| 19 (CH3) | 15.7 |
| 20 (CH) | 38.7 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.7 |
| 23 (CH2) | 33.2 |
| 24 (C) | 152.8 |
| 25 (C) | 123 |
| 26 (C) | 166.9 |
| 27 (CH3) | 11.6 |
| 28 (CH2) | 61.8 |
| 3a (CH3) | 56.8 |
