Spektraris NMR
Crotalic acid
Common Name: Crotalic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-18(2)19-8-9-21-20-10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-29(23,7)28(20,6)16-17-30(19,21)25(32)33/h10,18-19,21-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,24+,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=IFWDCMIBLSJBHT-SDGIQYHISA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmed, B., Al-Howiriny, T.A., Mossa, J.S. Phytochemistry (2006) 67, 956-64
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Hopanes; 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) | 24.1 |
| 2 (CH2) | 23.2 |
| 3 (CH) | 70.2 |
| 4 (C) | 36.8 |
| 5 (CH) | 55.5 |
| 6 (CH2) | 30.9 |
| 7 (CH2) | 32.9 |
| 8 (C) | 39.5 |
| 9 (CH) | 52.5 |
| 10 (C) | 47.5 |
| 11 (CH2) | 18.1 |
| 12 (CH) | 122.6 |
| 13 (C) | 139.1 |
| 14 (C) | 42.1 |
| 15 (CH2) | 36.9 |
| 16 (CH2) | 37.8 |
| 17 (C) | 38.2 |
| 18 (CH) | 47.1 |
| 19 (CH2) | 23.8 |
| 20 (CH2) | 28 |
| 21 (CH) | 39.1 |
| 22 (CH) | 28.5 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 15.5 |
| 25 (CH3) | 21.2 |
| 26 (CH3) | 15.8 |
| 27 (CH3) | 23.9 |
| 28 (C) | 183.1 |
| 29 (CH3) | 16.9 |
| 30 (CH3) | 17.1 |
