Spektraris NMR
Brassicicene A
Common Name: Brassicicene A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H32O4/c1-12(2)19-15-8-17(22)13(3)14-6-7-21(24,11-25-5)16(14)9-20(15,4)10-18(19)23/h9,12-14,17,22,24H,6-8,10-11H2,1-5H3/b16-9+/t13-,14+,17+,20+,21+/m1/s1
InChIKey: InChIKey=UFGRMUDXNJXKQF-BCAUTJFVSA-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 (C) | 48.2 |
| 2 (CH) | 134.4 |
| 3 (C) | 141.9 |
| 4 (C) | 83 |
| 5 (CH2) | 36.4 |
| 6 (CH2) | 32.8 |
| 7 (CH) | 42 |
| 8 (CH) | 45.9 |
| 9 (CH) | 76.2 |
| 10 (CH2) | 31.3 |
| 11 (C) | 175.6 |
| 12 (C) | 146.5 |
| 13 (C) | 209.3 |
| 14 (CH2) | 53.2 |
| 15 (CH3) | 28.2 |
| 16 (CH2) | 78.1 |
| 17 (CH3) | 8.5 |
| 18 (CH) | 27 |
| 19 (CH3) | 20 |
| 20 (CH3) | 20.2 |
| 16a (CH3) | 59.7 |
