Spektraris NMR
Brassicicene C
Common Name: Brassicicene C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18+,21+/m1/s1
InChIKey: InChIKey=JYZGDIADQSQUAG-DKLZGWCZSA-N
Formula: C21H32O4
Molecular Weight: 348.477178
Exact Mass: 348.23006
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - MacKinnon, S.L., Keifer, P., Ayer, W.A. Phytochemistry (1999) 51, 215-21
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Fusicoccanes; 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) | 58.8 |
| 2 (CH) | 127.7 |
| 3 (C) | 147.7 |
| 4 (C) | 84.1 |
| 5 (CH2) | 36.6 |
| 6 (CH2) | 38 |
| 7 (CH) | 47.9 |
| 8 (CH) | 50.9 |
| 9 (CH) | 75.5 |
| 10 (CH2) | 30.6 |
| 11 (C) | 176.7 |
| 12 (C) | 151.2 |
| 13 (C) | 207.4 |
| 14 (CH) | 44.8 |
| 15 (CH3) | 13 |
| 16 (CH2) | 79.5 |
| 17 (CH3) | 12.3 |
| 18 (CH) | 28.9 |
| 19 (CH3) | 22 |
| 20 (CH3) | 19 |
| 16a (CH3) | 59.6 |
