Spektraris NMR
Heptamethyl ether of epicatechin-(2β->O->7,4β->6)-catechin
Common Name: Heptamethyl ether of epicatechin-(2β->O->7,4β->6)-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-/m0/s1
InChIKey: InChIKey=FWUMZTIEGVRCSQ-OBZCZKEGSA-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) | 99.03 |
| 3 (CH) | 67.54 |
| 4 (CH) | 28.19 |
| 5 (C) | 156.18 |
| 6 (CH) | 93.11 |
| 7 (C) | 160.19 |
| 8 (CH) | 93.4 |
| 9 (C) | 153.29 |
| 10 (C) | 103.45 |
| 1' (C) | 129.84 |
| 2' (CH) | 110.06 |
| 3' (C) | 149.82 |
| 4' (C) | 149.46 |
| 5' (CH) | 111.28 |
| 6' (CH) | 119.56 |
| 2'' (CH) | 81.85 |
| 3'' (CH) | 68.39 |
| 4'' (CH2) | 29.09 |
| 5'' (C) | 158.43 |
| 6'' (C) | 112.5 |
| 7'' (C) | 151.6 |
| 8'' (CH) | 99.94 |
| 9'' (C) | 154.44 |
| 10'' (C) | 107.88 |
| 1''' (C) | 130.38 |
| 2''' (CH) | 110.06 |
| 3''' (C) | 148.87 |
| 4''' (C) | 149.61 |
| 5''' (CH) | 110.83 |
| 6''' (CH) | 120.12 |
| 5a (CH3) | 60.86 |
| 7a (CH3) | 56.06 |
| 3'a (CH3) | 55.99 |
| 4'a (CH3) | 55.68 |
| 5''a (CH3) | 55.45 |
| 3'''a (CH3) | 55.99 |
| 4'''a (CH3) | 55.99 |
