Spektraris NMR
3-O-Acetyl (ñ)-epicatechin
Common Name: 3-O-Acetyl (ñ)-epicatechin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C17H16O7/c1-8(18)23-16-7-11-13(21)5-10(19)6-15(11)24-17(16)9-2-3-12(20)14(22)4-9/h2-6,16-17,19-22H,7H2,1H3/t16-,17-/m1/s1
InChIKey: InChIKey=CCTIBFOBERZTCX-IAGOWNOFSA-N
Formula: C17H16O7
Molecular Weight: 332.305397
Exact Mass: 332.089603
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Li, D.L., Li, X.M., Peng, Z.Y., Wang, B.G. Molecules (2007) 12, 1163-9
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) | 77.7 |
| 3 (CH) | 69 |
| 4 (CH2) | 26.4 |
| 5 (C) | 157 |
| 6 (CH) | 96.4 |
| 7 (C) | 157.8 |
| 8 (CH) | 95.8 |
| 9 (C) | 157.4 |
| 10 (C) | 98.8 |
| 1' (C) | 131.3 |
| 2' (CH) | 114.8 |
| 3' (C) | 145.6 |
| 4' (C) | 145.6 |
| 5' (CH) | 115.6 |
| 6' (CH) | 119.2 |
| 3a (C) | 170.3 |
| 3b (CH3) | 20.9 |
