Spektraris NMR
3b-O-trans-caffeoyl-29-hydroxybetulin
Common Name: 3b-O-trans-caffeoyl-29-hydroxybetulin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H56O6/c1-24(22-40)26-13-18-39(23-41)20-19-37(5)27(34(26)39)9-11-31-36(4)16-15-32(35(2,3)30(36)14-17-38(31,37)6)45-33(44)12-8-25-7-10-28(42)29(43)21-25/h7-8,10,12,21,26-27,30-32,34,40-43H,1,9,11,13-20,22-23H2,2-6H3/b12-8+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
InChIKey: InChIKey=JMOPEODVAOECLW-WLOOVIGYSA-N
Formula: C39H56O6
Molecular Weight: 620.859812
Exact Mass: 620.40769
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Guo, H., Li, B.G., Wu, Z.J., Zhang, G.L. Planta Med (2006) 72, 180-3
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) | 39.5 |
| 2 (CH2) | 27.9 |
| 3 (CH) | 81.3 |
| 4 (C) | 39.2 |
| 5 (CH) | 56.6 |
| 6 (CH2) | 19.4 |
| 7 (CH2) | 35.7 |
| 8 (C) | 42.1 |
| 9 (CH) | 51.6 |
| 10 (C) | 38.2 |
| 11 (CH2) | 22 |
| 12 (CH2) | 25.2 |
| 13 (CH) | 38.5 |
| 14 (C) | 43.9 |
| 15 (CH2) | 28.5 |
| 16 (CH2) | 30.9 |
| 17 (C) | 49.5 |
| 18 (CH) | 50.5 |
| 19 (CH) | 45.2 |
| 20 (C) | 157.7 |
| 21 (CH2) | 33.3 |
| 22 (CH2) | 34.3 |
| 23 (CH3) | 29 |
| 24 (CH3) | 17.8 |
| 25 (CH3) | 17.3 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 15.8 |
| 28 (CH2) | 60.2 |
| 29 (CH2) | 107.1 |
| 30 (CH2) | 65.2 |
| 3a (C) | 168.3 |
| 3b (CH) | 116.6 |
| 3c (CH) | 146.5 |
| 3d (C) | 128 |
| 3e (CH) | 116.8 |
| 3f (C) | 148.7 |
| 3g (C) | 151.3 |
| 3h (CH) | 117.7 |
| 3i (CH) | 122.9 |
