Spektraris NMR
Hexamethyl ether of epicatechin-(2β->O->7,4β->6)-catechin
Common Name: Hexamethyl ether of epicatechin-(2β->O->7,4β->6)-catechin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H36O12/c1-40-19-13-27(45-6)30-28(14-19)47-36(18-8-10-23(42-3)26(12-18)44-5)35(39)32(30)31-29(48-36)16-24-20(33(31)38)15-21(37)34(46-24)17-7-9-22(41-2)25(11-17)43-4/h7-14,16,21,32,34-35,37-39H,15H2,1-6H3/t21-,32+,34+,35+,36-/m0/s1
InChIKey: InChIKey=DOZMOLNHAVKBRT-QJGPQHSASA-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) | 99.04 |
| 3 (CH) | 66.73 |
| 4 (CH) | 27.54 |
| 5 (C) | 156.27 |
| 6 (CH) | 93.26 |
| 7 (C) | 160.17 |
| 8 (CH) | 94.69 |
| 9 (C) | 152.93 |
| 10 (C) | 103.5 |
| 1' (C) | 130.13 |
| 2' (CH) | 110.11 |
| 3' (C) | 149.44 |
| 4' (C) | 150 |
| 5' (CH) | 111.3 |
| 6' (CH) | 119.65 |
| 2'' (CH) | 81.76 |
| 3'' (CH) | 68.35 |
| 4'' (CH2) | 27.92 |
| 5'' (C) | 154.26 |
| 6'' (C) | 106.21 |
| 7'' (C) | 151.46 |
| 8'' (CH) | 96.42 |
| 9'' (C) | 150.43 |
| 10'' (C) | 102.82 |
| 1''' (C) | 130.24 |
| 2''' (CH) | 110.04 |
| 3''' (C) | 149.37 |
| 4''' (C) | 149.01 |
| 5''' (CH) | 110.94 |
| 6''' (CH) | 119.89 |
| 5a (CH3) | 55.57 |
| 7a (CH3) | 56.01 |
| 3'a (CH3) | 56.08 |
| 4'a (CH3) | 56.33 |
| 3'''a (CH3) | 56.08 |
| 4'''a (CH3) | 56.08 |
