Spektraris NMR
3-O-(Z)-Coumaroyl oleanolic acid
Common Name: 3-O-(Z)-Coumaroyl oleanolic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1
InChIKey: InChIKey=PSKOYUFGDWKJBO-CEDKKCENSA-N
Formula: C39H54O5
Molecular Weight: 602.844525
Exact Mass: 602.397125
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Takahashi, H., Iuchi, M., Fujita, Y., Minami, H., Fukuyama, Y. Phytochemistry (1999) 51, 543-50
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) | 37.4 |
| 2 (CH2) | 23.1 |
| 3 (CH) | 79.8 |
| 4 (C) | 37.5 |
| 5 (CH) | 54.9 |
| 6 (CH2) | 17.8 |
| 7 (CH2) | 32.5 |
| 8 (C) | 39 |
| 9 (CH) | 47.2 |
| 10 (C) | 37.5 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 121.6 |
| 13 (C) | 144.1 |
| 14 (C) | 41.4 |
| 15 (CH2) | 27.6 |
| 16 (CH2) | 23 |
| 17 (C) | 45.9 |
| 18 (CH) | 41.3 |
| 19 (CH2) | 45.7 |
| 20 (C) | 30.3 |
| 21 (CH2) | 36.5 |
| 22 (CH2) | 32.3 |
| 23 (CH3) | 27.6 |
| 24 (CH3) | 14.7 |
| 25 (CH3) | 16.5 |
| 26 (CH3) | 16.7 |
| 27 (CH3) | 25.5 |
| 28 (C) | 179.3 |
| 29 (CH3) | 33.5 |
| 30 (CH3) | 23.1 |
| 3a (C) | 166.4 |
| 3b (CH) | 115 |
| 3c (CH) | 144 |
| 3d (C) | 125.4 |
| 3e (CH) | 129.9 |
| 3f (CH) | 116 |
| 3g (C) | 160.6 |
| 3h (CH) | 116 |
| 3i (CH) | 129.9 |
