Spektraris NMR
Brassicolide acetate
Common Name: Brassicolide acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H32O4/c1-15-8-6-9-16(2)12-13-19(22(4,5)26-17(3)23)20-14-18(11-7-10-15)21(24)25-20/h9-10,14,19-20H,6-8,11-13H2,1-5H3/b15-10+,16-9+/t19-,20+/m1/s1
InChIKey: InChIKey=JRHSHBMAWLBQTD-AUGUNZAISA-N
Formula: C22H32O4
Molecular Weight: 360.487914
Exact Mass: 360.23006
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Duh, C.Y., Wang, S.K., Weng, Y.L., Chiang, M.Y., Dai, C.F. J Nat Prod (1999) 62, 1518-21
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cembranes; 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) | 49.4 |
| 2 (CH) | 81.9 |
| 3 (CH) | 148.6 |
| 4 (C) | 134.6 |
| 5 (CH2) | 25 |
| 6 (CH2) | 25.6 |
| 7 (CH) | 124 |
| 8 (C) | 134.6 |
| 9 (CH2) | 38.8 |
| 10 (CH2) | 24.1 |
| 11 (CH) | 125.8 |
| 12 (C) | 133.9 |
| 13 (CH2) | 39.4 |
| 14 (CH2) | 25.7 |
| 15 (C) | 83.5 |
| 16 (CH3) | 24.7 |
| 17 (CH3) | 24.6 |
| 18 (C) | 173.3 |
| 19 (CH3) | 15.5 |
| 20 (CH3) | 15.9 |
| 15a (C) | 170 |
| 15b (CH3) | 22.5 |
