Spektraris NMR
(E)-3-(4-Hydroxyphenyl)acrylic acid 16beta-hydroxyoleana-18-ene-3beta-yl ester
Common Name: (E)-3-(4-Hydroxyphenyl)acrylic acid 16beta-hydroxyoleana-18-ene-3beta-yl ester
Synonyms: (E)-3-(4-Hydroxyphenyl)acrylic acid 16beta-hydroxyoleana-18-ene-3beta-yl ester
CAS Registry Number:
InChI: InChI=1S/C39H56O4/c1-34(2)21-22-36(5)28(23-34)27-14-15-30-37(6)19-18-32(43-33(42)16-11-25-9-12-26(40)13-10-25)35(3,4)29(37)17-20-38(30,7)39(27,8)24-31(36)41/h9-13,16,23,27,29-32,40-41H,14-15,17-22,24H2,1-8H3/b16-11+/t27-,29+,30-,31+,32+,36+,37+,38-,39-/m1/s1
InChIKey: InChIKey=YBQQECUYGBLFFO-IPUIDZBESA-N
Formula: C39H56O4
Molecular Weight: 588.861002
Exact Mass: 588.41786
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - García, A., Delgado, G. Helv Chim Acta (2006) 89, 16-29
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) | 38.7 |
| 2 (CH2) | 23.8 |
| 3 (CH) | 80.8 |
| 4 (C) | 38.1 |
| 5 (CH) | 55.6 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 34.5 |
| 8 (C) | 40.7 |
| 9 (CH) | 50.5 |
| 10 (C) | 37.1 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 25.9 |
| 13 (CH) | 37.9 |
| 14 (C) | 42.5 |
| 15 (CH2) | 36.7 |
| 16 (CH) | 76.5 |
| 17 (C) | 40.1 |
| 18 (C) | 141.1 |
| 19 (CH) | 132.2 |
| 20 (C) | 32.1 |
| 21 (CH2) | 33 |
| 22 (CH2) | 33.4 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 16.7 |
| 26 (CH3) | 16.1 |
| 27 (CH3) | 15.9 |
| 28 (CH3) | 18 |
| 29 (CH3) | 31 |
| 30 (CH3) | 29.1 |
| 3a (C) | 167.1 |
| 3b (CH) | 116.5 |
| 3c (CH) | 143.8 |
| 3d (C) | 127.6 |
| 3e (CH) | 129.9 |
| 3f (CH) | 115.8 |
| 3g (C) | 157.4 |
| 3h (CH) | 115.8 |
| 3i (CH) | 129.9 |
