Spektraris NMR
Epicatechin-3-benzoate
Common Name: Epicatechin-3-benzoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H18O7/c23-14-9-17(25)15-11-20(29-22(27)12-4-2-1-3-5-12)21(28-19(15)10-14)13-6-7-16(24)18(26)8-13/h1-10,20-21,23-26H,11H2/t20-,21-/m1/s1
InChIKey: InChIKey=KYOUXLCBBPBCLD-NHCUHLMSSA-N
Formula: C22H18O7
Molecular Weight: 394.374958
Exact Mass: 394.105253
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Hwang, B.Y., Kim, H.S., Lee, J.H., Hong, Y.S., Ro, J.S., Lee, K.S., Lee, J.J. J Nat Prod (2001) 64, 82-4
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavanols; 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 (CH) | 76.2 |
| 3 (CH) | 69.2 |
| 4 (CH2) | 25.5 |
| 5 (C) | 156.5 |
| 6 (CH) | 94.2 |
| 7 (C) | 155.5 |
| 8 (CH) | 95.6 |
| 9 (C) | 156.9 |
| 10 (C) | 97 |
| 1' (C) | 129 |
| 2' (CH) | 114 |
| 3' (C) | 144.8 |
| 4' (C) | 144.9 |
| 5' (CH) | 115.1 |
| 6' (CH) | 117.2 |
| 1'' (C) | 129.6 |
| 2'' (CH) | 129.2 |
| 3'' (CH) | 128.8 |
| 4'' (CH) | 133.3 |
| 5'' (CH) | 128.8 |
| 6'' (CH) | 129.2 |
| 3a (C) | 165 |
