Spektraris NMR
20(29)-Lupene-3β-isoferulate
Common Name: 20(29)-Lupene-3β-isoferulate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H58O4/c1-25(2)27-16-19-37(5)22-23-39(7)28(35(27)37)12-14-32-38(6)20-18-33(36(3,4)31(38)17-21-40(32,39)8)44-34(42)15-11-26-10-13-30(43-9)29(41)24-26/h10-11,13,15,24,27-28,31-33,35,41H,1,12,14,16-23H2,2-9H3/b15-11+/t27-,28+,31-,32+,33-,35+,37+,38-,39+,40+/m0/s1
InChIKey: InChIKey=FKPQGZKVKUXBGD-HIORVUNJSA-N
Formula: C40H58O4
Molecular Weight: 602.887619
Exact Mass: 602.43351
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Weigenand, O., Hussein, A.A., Lall, N., Meyer, J.J. J Nat Prod (2004) 67, 1936-8
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) | 23.9 |
| 3 (CH) | 79.1 |
| 4 (C) | 37.4 |
| 5 (CH) | 54.9 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 34.6 |
| 8 (C) | 40.7 |
| 9 (CH) | 49.4 |
| 10 (C) | 37 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 26.4 |
| 13 (CH) | 37.4 |
| 14 (C) | 42 |
| 15 (CH2) | 27.3 |
| 16 (CH2) | 35.6 |
| 17 (C) | 41.8 |
| 18 (CH) | 47.3 |
| 19 (CH) | 47.3 |
| 20 (C) | 150.8 |
| 21 (CH2) | 30 |
| 22 (CH2) | 39.9 |
| 23 (CH3) | 28.3 |
| 24 (CH3) | 15 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 15.6 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 17.2 |
| 29 (CH2) | 108.2 |
| 30 (CH3) | 19.9 |
| 3a (C) | 166 |
| 3b (CH) | 115.7 |
| 3c (CH) | 145.7 |
| 3d (C) | 126.5 |
| 3e (CH) | 108.3 |
| 3f (C) | 145.7 |
| 3g (C) | 146.8 |
| 3h (CH) | 113.6 |
| 3i (CH) | 126.1 |
| 3ga (CH3) | 54.8 |
