Spektraris NMR
Methyl (3β,22α)-3,22-dihydroxyolean-12-en-29-oate
Common Name: Methyl (3β,22α)-3,22-dihydroxyolean-12-en-29-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28+,29-,30+,31+/m0/s1
InChIKey: InChIKey=DNAMZLPKKDEZFD-NKBOSZFRSA-N
Formula: C31H50O4
Molecular Weight: 486.72747
Exact Mass: 486.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Estrada, R., Cardenas, J., Esquivel, B., Rodriguezhahn, L. Phytochemistry (1994) 36, 747-51
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) | 38.5 |
| 2 (CH2) | 27.1 |
| 3 (CH) | 78.9 |
| 4 (C) | 38.3 |
| 5 (CH) | 55.1 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 32.5 |
| 8 (C) | 38.7 |
| 9 (CH) | 47.5 |
| 10 (C) | 36.9 |
| 11 (CH2) | 23.5 |
| 12 (CH) | 123.4 |
| 13 (C) | 142.8 |
| 14 (C) | 42 |
| 15 (CH2) | 25.4 |
| 16 (CH2) | 19 |
| 17 (C) | 28 |
| 18 (CH) | 46.3 |
| 19 (CH2) | 39.8 |
| 20 (C) | 42.8 |
| 21 (CH2) | 36.8 |
| 22 (CH) | 75.3 |
| 23 (CH3) | 28 |
| 24 (CH3) | 15.6 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 16.7 |
| 27 (CH3) | 26.1 |
| 28 (CH3) | 24.5 |
| 29 (C) | 178.2 |
| 30 (CH3) | 20.6 |
| 29a (CH3) | 51.9 |
