Spektraris NMR
3,4-Dihydroxy-5-methoxy-trans-cinnamic acid lup-20(30)-en-3beta-yl ester
Common Name: 3,4-Dihydroxy-5-methoxy-trans-cinnamic acid lup-20(30)-en-3beta-yl ester
Synonyms: 3,4-Dihydroxy-5-methoxy-trans-cinnamic acid lup-20(30)-en-3beta-yl ester
CAS Registry Number:
InChI: InChI=1S/C40H58O5/c1-24(2)26-14-17-37(5)20-21-39(7)27(34(26)37)11-12-31-38(6)18-16-32(36(3,4)30(38)15-19-40(31,39)8)45-33(42)13-10-25-22-28(41)35(43)29(23-25)44-9/h10,13,22-23,26-27,30-32,34,41,43H,1,11-12,14-21H2,2-9H3/b13-10+/t26-,27+,30-,31+,32-,34+,37+,38-,39+,40+/m0/s1
InChIKey: InChIKey=ZIHNMWJDUUTUGF-FVPNMCDLSA-N
Formula: C40H58O5
Molecular Weight: 618.887024
Exact Mass: 618.428425
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mebe, P.P., Cordell, G.A., Pezzuto, J.M. Phytochemistry (1998) 47, 311-3
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) | 23.8 |
| 3 (CH) | 80.9 |
| 4 (C) | 39 |
| 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) | 38 |
| 14 (C) | 42.8 |
| 15 (CH2) | 27.4 |
| 16 (CH2) | 35.6 |
| 17 (C) | 43 |
| 18 (CH) | 48 |
| 19 (CH) | 48.3 |
| 20 (C) | 150.9 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 40 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 16 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 18 |
| 29 (CH2) | 109.3 |
| 30 (CH3) | 19.3 |
| 3a (C) | 167.2 |
| 3b (CH) | 116.8 |
| 3c (CH) | 144.4 |
| 3d (C) | 126.6 |
| 3e (CH) | 109.2 |
| 3f (C) | 143.9 |
| 3g (C) | 134.5 |
| 3h (C) | 146.9 |
| 3i (CH) | 102.9 |
| 3fa (CH3) | 56.2 |
