Spektraris NMR
Betulin-3-caffeate dimethyl ether
Common Name: Betulin-3-caffeate dimethyl ether
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H60O5/c1-26(2)28-16-21-41(25-42)23-22-39(6)29(36(28)41)12-14-33-38(5)19-18-34(37(3,4)32(38)17-20-40(33,39)7)46-35(43)15-11-27-10-13-30(44-8)31(24-27)45-9/h10-11,13,15,24,28-29,32-34,36,42H,1,12,14,16-23,25H2,2-9H3/b15-11+/t28-,29+,32-,33+,34-,36+,38-,39+,40+,41+/m0/s1
InChIKey: InChIKey=QJVARUVKBDAOEN-JJPZHTNSSA-N
Formula: C41H60O5
Molecular Weight: 632.913642
Exact Mass: 632.444075
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Patra A., Chaudhuri S.K., Panda S.K. J Nat Prod (1988) 51, 217
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) | 80.8 |
| 4 (C) | 38 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 34.1 |
| 8 (C) | 40.9 |
| 9 (CH) | 50.3 |
| 10 (C) | 37.1 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 25.1 |
| 13 (CH) | 37.3 |
| 14 (C) | 42.7 |
| 15 (CH2) | 27 |
| 16 (CH2) | 29.1 |
| 17 (C) | 47.7 |
| 18 (CH) | 48.7 |
| 19 (CH) | 47.7 |
| 20 (C) | 150.3 |
| 21 (CH2) | 29.7 |
| 22 (CH2) | 33.9 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 14.7 |
| 28 (CH2) | 60.5 |
| 29 (CH2) | 109.6 |
| 30 (CH3) | 19 |
| 3a (C) | 166.9 |
| 3b (CH) | 116.5 |
| 3c (CH) | 144.1 |
| 3d (C) | 127.5 |
| 3e (CH) | 111.1 |
| 3f (C) | 149.1 |
| 3g (C) | 150.9 |
| 3h (CH) | 109.7 |
| 3i (CH) | 122.4 |
| 3fa (CH3) | 55.8 |
| 3ga (CH3) | 55.9 |
