Spektraris NMR
Brassicicene E
Common Name: Brassicicene E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H34O7/c1-12(2)19-16-9-18(25)13(3)15-7-8-22(27,11-29-6)17(15)10-23(16,28)21(5,20(19)26)30-14(4)24/h10,12-13,15,18,25,27-28H,7-9,11H2,1-6H3/b17-10+/t13-,15+,18+,21+,22+,23+/m1/s1
InChIKey: InChIKey=BXZRFNRVGCBGTM-ZXHYCMTBSA-N
Formula: C23H34O7
Molecular Weight: 422.512746
Exact Mass: 422.230453
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) | 90.6 |
| 2 (CH) | 133.5 |
| 3 (C) | 150 |
| 4 (C) | 84.1 |
| 5 (CH2) | 36.4 |
| 6 (CH2) | 37.5 |
| 7 (CH) | 46.3 |
| 8 (CH) | 50.2 |
| 9 (CH) | 74.8 |
| 10 (CH2) | 32.5 |
| 11 (C) | 171.6 |
| 12 (C) | 150 |
| 13 (C) | 202.2 |
| 14 (C) | 89.1 |
| 15 (CH3) | 15.1 |
| 16 (CH2) | 79.2 |
| 17 (CH3) | 12 |
| 18 (CH) | 29.5 |
| 19 (CH3) | 17.9 |
| 20 (CH3) | 21.9 |
| 14a (C) | 167.9 |
| 14b (CH3) | 21 |
| 16a (CH3) | 59.6 |
