Spektraris NMR
Brassicicene D
Common Name: Brassicicene D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14+,17+,20+,21-/m1/s1
InChIKey: InChIKey=WRNBXNJPKBYCIY-PIUVDJDPSA-N
Formula: C21H30O5
Molecular Weight: 362.460701
Exact Mass: 362.209324
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) | 82.1 |
| 2 (CH) | 132.2 |
| 3 (C) | 146.6 |
| 4 (C) | 83 |
| 5 (CH2) | 36.3 |
| 6 (CH2) | 35 |
| 7 (CH) | 45.3 |
| 8 (CH) | 48.3 |
| 9 (CH) | 74.5 |
| 10 (CH2) | 30.3 |
| 11 (C) | 161.1 |
| 12 (C) | 147.3 |
| 13 (C) | 202.3 |
| 14 (C) | 153.4 |
| 15 (CH2) | 103.2 |
| 16 (CH2) | 78.4 |
| 17 (CH3) | 10.3 |
| 18 (CH) | 27.2 |
| 19 (CH3) | 21.1 |
| 20 (CH3) | 18.8 |
| 16a (CH3) | 58.9 |
