Spektraris NMR
Secaubryenol
Common Name: Secaubryenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21,23-25,31H,4,7,9-19H2,1-3,5-6H3,(H,32,33)/t21-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKey: InChIKey=JFCYFLMAPFEZKC-RISGNIHZSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Grougnet, R., Magiatis, P., Mitaku, S., Loizou, S., Moutsatsou, P., Terzis, A., Cabalion, P., Tillequin, F., Michel, S. J Nat Prod (2006) 69, 1711-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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 (CH2) | 28.7 |
| 2 (CH2) | 31.5 |
| 3 (C) | 179.1 |
| 4 (C) | 152.1 |
| 5 (CH) | 41.9 |
| 6 (CH2) | 28.9 |
| 7 (CH2) | 25.2 |
| 8 (CH) | 47.9 |
| 9 (C) | 21.8 |
| 10 (C) | 27.3 |
| 11 (CH2) | 26.9 |
| 12 (CH2) | 32.9 |
| 13 (C) | 45 |
| 14 (C) | 48.8 |
| 15 (CH2) | 35.6 |
| 16 (CH2) | 28.1 |
| 17 (CH) | 52.2 |
| 18 (CH3) | 18.1 |
| 19 (CH2) | 30.2 |
| 20 (CH) | 35.8 |
| 21 (CH3) | 18.2 |
| 22 (CH2) | 36.2 |
| 23 (CH2) | 24.9 |
| 24 (CH) | 125.2 |
| 25 (C) | 130.9 |
| 26 (CH3) | 25.7 |
| 27 (CH3) | 17.6 |
| 28 (CH2) | 110.6 |
| 29 (CH2) | 64.6 |
| 30 (CH3) | 19.3 |
