Spektraris NMR
3-(E)-feruloylbetulin
Common Name: 3-(E)-feruloylbetulin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H58O5/c1-25(2)27-15-20-40(24-41)22-21-38(6)28(35(27)40)11-13-32-37(5)18-17-33(36(3,4)31(37)16-19-39(32,38)7)45-34(43)14-10-26-9-12-29(42)30(23-26)44-8/h9-10,12,14,23,27-28,31-33,35,41-42H,1,11,13,15-22,24H2,2-8H3/b14-10+/t27-,28+,31-,32+,33-,35+,37-,38+,39+,40+/m0/s1
InChIKey: InChIKey=SIJFODAQNXURGQ-OHKNZIPOSA-N
Formula: C40H58O5
Molecular Weight: 618.887024
Exact Mass: 618.428425
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kuo, Y.H., Chang, C.I. Phytochemistry (1997) 46, 1135-7
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) | 80.8 |
| 4 (C) | 38.1 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 34 |
| 8 (C) | 40.9 |
| 9 (CH) | 50.3 |
| 10 (C) | 37.1 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 25.2 |
| 13 (CH) | 37.3 |
| 14 (C) | 42.7 |
| 15 (CH2) | 27 |
| 16 (CH2) | 29.2 |
| 17 (C) | 47.8 |
| 18 (CH) | 48.7 |
| 19 (CH) | 47.8 |
| 20 (C) | 150.5 |
| 21 (CH2) | 29.7 |
| 22 (CH2) | 34.2 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 16.6 |
| 27 (CH3) | 14.7 |
| 28 (CH2) | 60.7 |
| 29 (CH2) | 109.7 |
| 30 (CH3) | 19.1 |
| 3a (C) | 167.1 |
| 3b (CH) | 114.6 |
| 3c (CH) | 144.3 |
| 3d (C) | 127.1 |
| 3e (CH) | 109.2 |
| 3f (C) | 146.7 |
| 3g (C) | 147.8 |
| 3h (CH) | 116.2 |
| 3i (CH) | 123 |
| 3fa (CH3) | 56 |
