Spektraris NMR
Betulinic acid-3b-yl-caffeate
Common Name: Betulinic acid-3b-yl-caffeate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H56O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,27?,28?,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
InChIKey: InChIKey=HTTRFAKDNYSJGM-GYGFPMFQSA-N
Formula: C39H56O6
Molecular Weight: 620.859812
Exact Mass: 620.40769
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chen, B., Duan, H.Q., Takaishi, Y. Phytochemistry (1999) 51, 683-7
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) | 38.9 |
| 2 (CH2) | 24.6 |
| 3 (CH) | 80.8 |
| 4 (C) | 38.6 |
| 5 (CH) | 56 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 34.9 |
| 8 (C) | 41.4 |
| 9 (CH) | 51 |
| 10 (C) | 37.6 |
| 11 (CH2) | 30.5 |
| 12 (CH2) | 26.3 |
| 13 (CH) | 38.9 |
| 14 (C) | 43.2 |
| 15 (CH2) | 21.5 |
| 16 (CH2) | 33.1 |
| 17 (C) | 56.9 |
| 18 (CH) | 50.5 |
| 19 (CH) | 48.1 |
| 20 (C) | 151.6 |
| 21 (CH2) | 31.5 |
| 22 (CH2) | 37.9 |
| 23 (CH3) | 28.4 |
| 24 (CH3) | 16.6 |
| 25 (CH3) | 17.2 |
| 26 (CH3) | 16.7 |
| 27 (CH3) | 15.2 |
| 28 (C) | 179.2 |
| 29 (CH2) | 110.3 |
| 30 (CH3) | 19.8 |
| 3a (C) | 168 |
| 3b (CH) | 115.9 |
| 3c (CH) | 144.9 |
| 3d (C) | 127.4 |
| 3e (CH) | 115.4 |
| 3f (CH) | 144.1 |
| 3g (CH) | 146.6 |
| 3h (CH) | 114.3 |
| 3i (CH) | 122.3 |
