Spektraris NMR
(E)-3-(4-Hydroxyphenyl)acrylic acid 16beta-hydroxylupa-20(29)-ene-3beta-yl ester
Common Name: (E)-3-(4-Hydroxyphenyl)acrylic acid 16beta-hydroxylupa-20(29)-ene-3beta-yl ester
Synonyms: (E)-3-(4-Hydroxyphenyl)acrylic acid 16beta-hydroxylupa-20(29)-ene-3beta-yl ester
CAS Registry Number:
InChI: InChI=1S/C39H56O4/c1-24(2)27-17-20-37(6)31(41)23-39(8)28(34(27)37)14-15-30-36(5)21-19-32(35(3,4)29(36)18-22-38(30,39)7)43-33(42)16-11-25-9-12-26(40)13-10-25/h9-13,16,27-32,34,40-41H,1,14-15,17-23H2,2-8H3/b16-11+/t27-,28+,29-,30+,31-,32-,34+,36-,37+,38+,39+/m0/s1
InChIKey: InChIKey=DBFMAAWJQQWWAC-STLIQRLTSA-N
Formula: C39H56O4
Molecular Weight: 588.861002
Exact Mass: 588.41786
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - García, A., Delgado, G. Helv Chim Acta (2006) 89, 16-29
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 39.1 |
| 2 (CH2) | 24.7 |
| 3 (CH) | 81 |
| 4 (C) | 38.7 |
| 5 (CH) | 56.1 |
| 6 (CH2) | 18.9 |
| 7 (CH2) | 35 |
| 8 (C) | 41.7 |
| 9 (CH) | 50.6 |
| 10 (C) | 37.7 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 25.7 |
| 13 (CH) | 38.1 |
| 14 (C) | 44.6 |
| 15 (CH2) | 38.3 |
| 16 (CH) | 76.4 |
| 17 (C) | 50 |
| 18 (CH) | 48.7 |
| 19 (CH) | 48.5 |
| 20 (C) | 151.1 |
| 21 (CH2) | 30.8 |
| 22 (CH2) | 39.2 |
| 23 (CH3) | 28.6 |
| 24 (CH3) | 17.4 |
| 25 (CH3) | 16.8 |
| 26 (CH3) | 16.6 |
| 27 (CH3) | 16.9 |
| 28 (CH3) | 12.8 |
| 29 (CH2) | 110.5 |
| 30 (CH3) | 19.9 |
| 3a (C) | 167.4 |
| 3b (CH) | 116.3 |
| 3c (CH) | 145.5 |
| 3d (C) | 126.7 |
| 3e (CH) | 131.1 |
| 3f (CH) | 117.3 |
| 3g (C) | 161.9 |
| 3h (CH) | 117.3 |
| 3i (CH) | 131.1 |
