Spektraris NMR
Oleanolic acid caffeate
Common Name: Oleanolic acid caffeate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H58O8/c1-26(44)49-31-13-10-28(24-32(31)50-27(2)45)11-15-36(46)51-35-17-18-40(7)33(39(35,5)6)16-19-42(9)34(40)14-12-29-30-25-38(3,4)20-22-43(30,37(47)48)23-21-41(29,42)8/h10-13,15,24,30,33-35H,14,16-23,25H2,1-9H3,(H,47,48)/b15-11+/t30-,33-,34+,35-,40-,41+,42+,43-/m0/s1
InChIKey: InChIKey=IFRLWNMHRHWGMD-JSYKMEHSSA-N
Formula: C43H58O8
Molecular Weight: 702.917447
Exact Mass: 702.413169
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Odinokova L.E., Denisenko V.A., PokhiIo N.D., Uvarova N.J. Khim Prir Soedin (1985) 21, 270
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 |
| 2 (CH2) | 23.7 |
| 3 (CH) | 81.3 |
| 4 (C) | 38.2 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 32.6 |
| 8 (C) | 39.4 |
| 9 (CH) | 47.6 |
| 10 (C) | 37.1 |
| 11 (CH2) | 22.9 |
| 12 (CH) | 122.7 |
| 13 (C) | 143.7 |
| 14 (C) | 41.7 |
| 15 (CH2) | 27.8 |
| 16 (CH2) | 23.7 |
| 17 (C) | 46.6 |
| 18 (CH) | 41 |
| 19 (CH2) | 45.9 |
| 20 (C) | 30.7 |
| 21 (CH2) | 33.9 |
| 22 (CH2) | 32.6 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 17.3 |
| 27 (CH3) | 26 |
| 28 (C) | 184.4 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 23.7 |
| 1' (C) | 166.4 |
| 2' (CH) | 120.1 |
| 3' (CH) | 145.8 |
| 1'' (C) | 133.5 |
| 2'' (CH) | 126.3 |
| 3'' (C) | 142.5 |
| 4'' (C) | 143.4 |
| 5'' (CH) | 122.7 |
| 6'' (CH) | 123.9 |
| 3''a (C) | 168.8 |
| 3''b (CH3) | 20.7 |
| 4''a (C) | 168.8 |
| 4''b (CH3) | 20.7 |
