Spektraris NMR
Canaric Acid
Common Name: Canaric Acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O2/c1-20(2)22-12-15-28(5)18-19-30(7)24(27(22)28)10-11-25-29(6,16-14-26(32)33-9)23(21(3)4)13-17-31(25,30)8/h22-25,27H,1,3,10-19H2,2,4-9H3/t22-,23-,24+,25+,27+,28+,29-,30+,31+/m0/s1
InChIKey: InChIKey=QSMKZPFEDLONIK-LWGGABALSA-N
Formula: C31H50O2
Molecular Weight: 454.72866
Exact Mass: 454.381081
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Teresa J.D.P., Urones J.G., Marcos S., Basare P., Cuadrado M.J.S., Moro R.F. Phytochemistry (1987) 26, 1767
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 24.7 |
| 2 (CH2) | 32.9 |
| 3 (C) | 174.5 |
| 4 (C) | 147.7 |
| 5 (CH) | 40.8 |
| 6 (CH2) | 28.5 |
| 7 (CH2) | 34.2 |
| 8 (C) | 40.6 |
| 9 (CH) | 50.4 |
| 10 (C) | 39.3 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 25.2 |
| 13 (CH) | 38.2 |
| 14 (C) | 43 |
| 15 (CH2) | 27.5 |
| 16 (CH2) | 35.6 |
| 17 (C) | 43.3 |
| 18 (CH) | 48.4 |
| 19 (CH) | 48 |
| 20 (C) | 150.3 |
| 21 (CH2) | 29.9 |
| 22 (CH2) | 40 |
| 23 (CH2) | 113.8 |
| 24 (CH3) | 23.3 |
| 25 (CH3) | 20.1 |
| 26 (CH3) | 16 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 18 |
| 29 (CH2) | 109.4 |
| 30 (CH3) | 19.4 |
| 3a (CH3) | 51.5 |
