Spektraris NMR
CHEMBL97572
Common Name: CHEMBL97572
Synonyms: CHEMBL97572
CAS Registry Number:
InChI: InChI=1S/C31H50O2/c1-20(2)22-10-11-25-24(28(22,5)16-15-27(32)33-9)14-17-31(8)26-13-12-23(21(3)4)29(26,6)18-19-30(25,31)7/h14,21-23,25-26H,1,10-13,15-19H2,2-9H3/t22-,23+,25+,26+,28-,29+,30+,31-/m0/s1
InChIKey: InChIKey=BDDXSALGPIOQII-RSUIOEQVSA-N
Formula: C31H50O2
Molecular Weight: 454.72866
Exact Mass: 454.381081
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tanaka, R., Ida, T., Kita, S., Kamisako, W., Matsunaga, S. Phytochemistry (1996) 41, 1163-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Fernanes; 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) | 36.4 |
| 2 (CH2) | 29.6 |
| 3 (C) | 175.5 |
| 4 (C) | 146.5 |
| 5 (CH) | 51.1 |
| 6 (CH2) | 25.7 |
| 7 (CH2) | 19.4 |
| 8 (CH) | 40.5 |
| 9 (C) | 142.3 |
| 10 (C) | 41.3 |
| 11 (CH) | 119.4 |
| 12 (CH2) | 36.84 |
| 13 (C) | 36.77 |
| 14 (C) | 38.7 |
| 15 (CH2) | 29.6 |
| 16 (CH2) | 36 |
| 17 (C) | 42.9 |
| 18 (CH) | 52.1 |
| 19 (CH2) | 20.2 |
| 20 (CH2) | 28.3 |
| 21 (CH) | 59.8 |
| 22 (CH) | 30.9 |
| 23 (CH2) | 113.3 |
| 24 (CH3) | 24.2 |
| 25 (CH3) | 22.7 |
| 26 (CH3) | 15.7 |
| 27 (CH3) | 16.2 |
| 28 (CH3) | 14.1 |
| 29 (CH3) | 22.2 |
| 30 (CH3) | 23.1 |
| 3a (CH3) | 51.7 |
