Spektraris NMR
Monocanthic acid
Common Name: Monocanthic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O3/c1-26(2)14-15-30(25(33)34-7)16-19-17-31(19)20(21(30)18-26)8-9-23-28(5)12-11-24(32)27(3,4)22(28)10-13-29(23,31)6/h8,19,21-24,32H,9-18H2,1-7H3/t19-,21?,22+,23-,24+,28+,29-,30+,31-/m1/s1
InChIKey: InChIKey=SSICNPXKWAXNIS-AJGSRJDLSA-N
Formula: C31H48O3
Molecular Weight: 468.712184
Exact Mass: 468.360345
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Dawidar A.M., Reisch J., Amer M.A. Egypt J Chem (1980) 23, 31
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.1 |
| 2 (CH2) | 26.1 |
| 3 (CH) | 78.2 |
| 4 (C) | 43.7 |
| 5 (CH) | 48.3 |
| 6 (CH2) | 20.7 |
| 7 (CH2) | 32.1 |
| 8 (C) | 39.7 |
| 9 (CH) | 47.6 |
| 10 (C) | 36 |
| 11 (CH2) | 25.9 |
| 12 (CH) | 122.7 |
| 13 (C) | 143 |
| 14 (C) | 29.6 |
| 15 (CH) | 8.9 |
| 16 (CH2) | 28.4 |
| 17 (C) | 51.5 |
| 18 (CH) | 42.6 |
| 19 (CH2) | 46.1 |
| 20 (C) | 30.4 |
| 21 (CH2) | 42.1 |
| 22 (CH2) | 41.6 |
| 23 (CH3) | 27.7 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 16.8 |
| 27 (CH2) | 0.05 |
| 28 (C) | 177 |
| 29 (CH3) | 33.3 |
| 30 (CH3) | 23.3 |
| 28a (CH3) | 51.5 |
