Spektraris NMR
3-Isoarjunolic acid methyl ester
Common Name: 3-Isoarjunolic acid methyl ester
Synonyms: 3-Isoarjunolic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C31H50O5/c1-26(2)12-14-31(25(35)36-7)15-13-29(5)19(20(31)16-26)8-9-23-27(3)17-21(33)24(34)28(4,18-32)22(27)10-11-30(23,29)6/h8,20-24,32-34H,9-18H2,1-7H3/t20-,21+,22+,23+,24+,27-,28-,29+,30+,31-/m0/s1
InChIKey: InChIKey=PQQIABJSQBQEFM-KHQXHOHWSA-N
Formula: C31H50O5
Molecular Weight: 502.726875
Exact Mass: 502.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kojima H., Ogura H. Phytochemistry (1986) 25, 729
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) | 41.7 |
| 2 (CH) | 66.7 |
| 3 (CH) | 78.8 |
| 4 (C) | 41.1 |
| 5 (CH) | 42.6 |
| 6 (CH2) | 18 |
| 7 (CH2) | 32.6 |
| 8 (C) | 39.7 |
| 9 (CH) | 47.7 |
| 10 (C) | 38.2 |
| 11 (CH2) | 23.2 |
| 12 (CH) | 122.4 |
| 13 (C) | 144.4 |
| 14 (C) | 42 |
| 15 (CH2) | 27.9 |
| 16 (CH2) | 23.6 |
| 17 (C) | 47 |
| 18 (CH) | 41.6 |
| 19 (CH2) | 46.2 |
| 20 (C) | 30.8 |
| 21 (CH2) | 34.1 |
| 22 (CH2) | 32.4 |
| 23 (CH2) | 71.5 |
| 24 (CH3) | 17.5 |
| 25 (CH3) | 16.8 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 26.2 |
| 28 (C) | 178.7 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 23.8 |
| 28a (CH3) | 51.5 |
