Spektraris NMR
3b-Hydroxy-21b-dimethylcaffeoylolean-12-en-29-oic acid
Common Name: 3b-Hydroxy-21b-dimethylcaffeoylolean-12-en-29-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H58O7/c1-36(2)23-27-26-12-14-31-38(5)18-17-32(42)37(3,4)30(38)16-19-40(31,7)39(26,6)20-21-41(27,35(44)45)24-33(36)48-34(43)15-11-25-10-13-28(46-8)29(22-25)47-9/h10-13,15,22,27,30-33,42H,14,16-21,23-24H2,1-9H3,(H,44,45)/b15-11+/t27-,30-,31+,32-,33-,38-,39+,40+,41+/m0/s1
InChIKey: InChIKey=DHYWPFKANZQVPQ-GRSFXOAMSA-N
Formula: C41H58O7
Molecular Weight: 662.89657
Exact Mass: 662.418254
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - C. Jimenez, Villaverde M.C., Riguera R., Castedo L., Stermitz F Phytochemistry (1989) 22, 2773
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) | 38.4 |
| 2 (CH2) | 27.6 |
| 3 (CH) | 78.9 |
| 4 (C) | 38.7 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 32.6 |
| 8 (C) | 39.2 |
| 9 (CH) | 47.6 |
| 10 (C) | 37 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 122.6 |
| 13 (C) | 142.3 |
| 14 (C) | 41.6 |
| 15 (CH2) | 27.1 |
| 16 (CH2) | 24.1 |
| 17 (C) | 48 |
| 18 (CH) | 40.5 |
| 19 (CH2) | 46.4 |
| 20 (C) | 35.2 |
| 21 (CH) | 75 |
| 22 (CH2) | 36.4 |
| 23 (CH3) | 28.7 |
| 24 (CH3) | 15.4 |
| 25 (CH3) | 15.2 |
| 26 (CH3) | 17 |
| 27 (CH3) | 25.7 |
| 28 (C) | 181 |
| 29 (CH3) | 28 |
| 30 (CH3) | 18.3 |
| 21a (C) | 166.8 |
| 21b (CH) | 116.1 |
| 21c (CH) | 144.6 |
| 21d (C) | 127.5 |
| 21e (CH) | 111.2 |
| 21f (C) | 149.4 |
| 21g (C) | 151.3 |
| 21h (CH) | 109.8 |
| 21i (CH) | 123.5 |
| 21fa (CH3) | 55.2 |
| 21ga (CH3) | 55.9 |
