Spektraris NMR
(3beta)-lup-20(29)-en-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Common Name: (3beta)-lup-20(29)-en-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms: (3beta)-lup-20(29)-en-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CAS Registry Number:
InChI: InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10-/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
InChIKey: InChIKey=NIKLINODNHPPMX-JPXCXHODSA-N
Formula: C39H56O4
Molecular Weight: 588.861002
Exact Mass: 588.41786
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chumkaew, P., Kato, S., Chantrapromma, K. Chem Pharm Bull (2005) 53, 95-6
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) | 38.4 |
| 2 (CH2) | 23.7 |
| 3 (CH) | 81.3 |
| 4 (C) | 38 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 34.2 |
| 8 (C) | 40.8 |
| 9 (CH) | 50.3 |
| 10 (C) | 37.1 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 25.1 |
| 13 (CH) | 37.8 |
| 14 (C) | 42.8 |
| 15 (CH2) | 27.4 |
| 16 (CH2) | 35.5 |
| 17 (C) | 42.9 |
| 18 (CH) | 48.3 |
| 19 (CH) | 47.9 |
| 20 (C) | 150.9 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 39.9 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.5 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 17.9 |
| 29 (CH2) | 109.3 |
| 30 (CH3) | 19.3 |
| 3a (C) | 167 |
| 3b (CH) | 117.5 |
| 3c (CH) | 142.8 |
| 3d (C) | 127.6 |
| 3e (CH) | 114.8 |
| 3f (C) | 143.7 |
| 3g (C) | 145.5 |
| 3h (CH) | 117.1 |
| 3i (CH) | 124.8 |
