Spektraris NMR
Hexamethyl ether of epicatechin-(2β->O->7,4β->8)-ent-epicatechin
Common Name: Hexamethyl ether of epicatechin-(2β->O->7,4β->8)-ent-epicatechin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H36O12/c1-40-19-13-21(37)30-28(14-19)47-36(18-8-10-24(42-3)27(12-18)45-6)35(39)32(30)31-29(48-36)16-25(43-4)20-15-22(38)33(46-34(20)31)17-7-9-23(41-2)26(11-17)44-5/h7-14,16,22,32-33,35,37-39H,15H2,1-6H3/t22-,32+,33-,35+,36-/m0/s1
InChIKey: InChIKey=GFCAUOBWJKUZLP-IRXGJTJYSA-N
Formula: C36H36O12
Molecular Weight: 660.665219
Exact Mass: 660.220677
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Lou, H.X., Yamazaki, Y., Sasaki, T., Uchida, M., Tanaka, H., Oka, S. Phytochemistry (1999) 51, 297-308
Species:
Notes: Family : Flavonoids, Type : Proanthocyanidins; 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 |
|---|---|
| 2 (C) | 99.19 |
| 3 (CH) | 66.63 |
| 4 (CH) | 27.53 |
| 5 (C) | 155.36 |
| 6 (CH) | 96.8 |
| 7 (C) | 160.05 |
| 8 (CH) | 94.47 |
| 9 (C) | 152.32 |
| 10 (C) | 102.62 |
| 1' (C) | 130.36 |
| 2' (CH) | 110.04 |
| 3' (C) | 148.91 |
| 4' (C) | 149.57 |
| 5' (CH) | 111.48 |
| 6' (CH) | 118.45 |
| 2'' (CH) | 79.57 |
| 3'' (CH) | 66.31 |
| 4'' (CH2) | 27.71 |
| 5'' (C) | 157.94 |
| 6'' (CH) | 93.15 |
| 7'' (C) | 151.12 |
| 8'' (C) | 105.55 |
| 9'' (C) | 149.88 |
| 10'' (C) | 101.22 |
| 1''' (C) | 129.3 |
| 2''' (CH) | 109.36 |
| 3''' (C) | 149.57 |
| 4''' (C) | 149.88 |
| 5''' (CH) | 110.88 |
| 6''' (CH) | 119.47 |
| 7a (CH3) | 56.1 |
| 3'a (CH3) | 56.06 |
| 4'a (CH3) | 55.99 |
| 5''a (CH3) | 55.95 |
| 3'''a (CH3) | 55.65 |
| 4'''a (CH3) | 55.34 |
