Spektraris NMR
Brassicicene B
Common Name: Brassicicene B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H34O4/c1-12(2)15-8-19(23)20(4)10-17-14(6-7-21(17,24)11-25-5)13(3)18(22)9-16(15)20/h10,12-14,18-19,22-24H,6-9,11H2,1-5H3/b17-10+/t13-,14+,18+,19+,20-,21+/m1/s1
InChIKey: InChIKey=LJCHDOYLNWEGEZ-DFDBWPMISA-N
Formula: C21H34O4
Molecular Weight: 350.493059
Exact Mass: 350.24571
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) | 54.5 |
| 2 (CH) | 129.6 |
| 3 (C) | 144.7 |
| 4 (C) | 83.7 |
| 5 (CH2) | 36.1 |
| 6 (CH2) | 33.1 |
| 7 (CH) | 42.5 |
| 8 (CH) | 45.9 |
| 9 (CH) | 76.9 |
| 10 (CH2) | 29.1 |
| 11 (C) | 133.6 |
| 12 (C) | 143.4 |
| 13 (CH2) | 35.2 |
| 14 (CH) | 83.3 |
| 15 (CH3) | 25 |
| 16 (CH2) | 78.2 |
| 17 (CH3) | 8.6 |
| 18 (CH) | 28.3 |
| 19 (CH3) | 20.7 |
| 20 (CH3) | 21 |
| 16a (CH3) | 59.6 |
