Spektraris NMR
Heptamethyl ether of epicatechin-(2β->O->7,4β->6)-ent-catechin
Common Name: Heptamethyl ether of epicatechin-(2β->O->7,4β->6)-ent-catechin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H38O12/c1-40-20-14-28(45-6)31-29(15-20)48-37(19-9-11-24(42-3)27(13-19)44-5)36(39)33(31)32-30(49-37)17-25-21(35(32)46-7)16-22(38)34(47-25)18-8-10-23(41-2)26(12-18)43-4/h8-15,17,22,33-34,36,38-39H,16H2,1-7H3/t22-,33-,34+,36-,37+/m1/s1
InChIKey: InChIKey=FWUMZTIEGVRCSQ-DZBNMCQQSA-N
Formula: C37H38O12
Molecular Weight: 674.691836
Exact Mass: 674.236327
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) | 99.06 |
| 3 (CH) | 67.47 |
| 4 (CH) | 28.33 |
| 5 (C) | 156.22 |
| 6 (CH) | 93.27 |
| 7 (C) | 160.1 |
| 8 (CH) | 93.35 |
| 9 (C) | 153.09 |
| 10 (C) | 103.57 |
| 1' (C) | 130.09 |
| 2' (CH) | 109.95 |
| 3' (C) | 148.85 |
| 4' (C) | 149.39 |
| 5' (CH) | 111.21 |
| 6' (CH) | 119.53 |
| 2'' (CH) | 81.76 |
| 3'' (CH) | 68.01 |
| 4'' (CH2) | 27.92 |
| 5'' (C) | 158.68 |
| 6'' (C) | 112.61 |
| 7'' (C) | 151.59 |
| 8'' (CH) | 99.98 |
| 9'' (C) | 154.21 |
| 10'' (C) | 107.83 |
| 1''' (C) | 130.4 |
| 2''' (CH) | 109.66 |
| 3''' (C) | 149.39 |
| 4''' (C) | 149.79 |
| 5''' (CH) | 110.81 |
| 6''' (CH) | 119.78 |
| 5a (CH3) | 60.84 |
| 7a (CH3) | 55.97 |
| 3'a (CH3) | 55.92 |
| 4'a (CH3) | 55.83 |
| 5''a (CH3) | 55.51 |
| 3'''a (CH3) | 55.92 |
| 4'''a (CH3) | 55.92 |
