Spektraris NMR
Epigallocatechin-(2 !7,4 !8)-epicatechinperacetate
Common Name: Epigallocatechin-(2 !7,4 !8)-epicatechinperacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25-,27-,29-,30+/m1/s1
InChIKey: InChIKey=WODBGULXKVZGQF-QCPBNORNSA-N
Formula: C30H24O13
Molecular Weight: 592.504919
Exact Mass: 592.121691
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Barreiros, A.L., David, J.P., de Queiroz, L.P., David, J.M. Phytochemistry (2000) 55, 805-8
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) | 100.13 |
| 3 (CH) | 68.02 |
| 4 (CH) | 29.14 |
| 5 (C) | 156.51 |
| 6 (CH) | 98.26 |
| 7 (C) | 158.02 |
| 8 (CH) | 96.6 |
| 9 (C) | 154.17 |
| 10 (C) | 104.25 |
| 1' (C) | 131.6 |
| 2' (CH) | 107.48 |
| 3' (C) | 146.26 |
| 4' (C) | 134.58 |
| 5' (C) | 146.26 |
| 6' (CH) | 107.48 |
| 2'' (CH) | 81.68 |
| 3'' (CH) | 66.9 |
| 4'' (CH2) | 29.85 |
| 5'' (C) | 156.9 |
| 6'' (CH) | 96.48 |
| 7'' (C) | 152.21 |
| 8'' (C) | 107.14 |
| 9'' (C) | 152.06 |
| 10'' (C) | 102.39 |
| 1''' (C) | 131.14 |
| 2''' (CH) | 115.9 |
| 3''' (C) | 145.91 |
| 4''' (C) | 146.21 |
| 5''' (CH) | 116.03 |
| 6''' (CH) | 120.36 |
