Spektraris NMR
Quercetin 3-O-(6''-O-E-caffeoyl)-β-D-glucopyranoside
Common Name: Quercetin 3-O-(6''-O-E-caffeoyl)-β-D-glucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+/t21-,24-,26+,27-,30+/m1/s1
InChIKey: InChIKey=IHBVMUCQCZEAPW-PFNFWJRHSA-N
Formula: C30H26O15
Molecular Weight: 626.51961
Exact Mass: 626.12717
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Calzada, F., Cedillo-Rivera, R., Mata, R. J Nat Prod (2001) 64, 671-3
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavonols; 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) | 159.1 |
| 3 (C) | 135.2 |
| 4 (C) | 179.3 |
| 5 (C) | 162.9 |
| 6 (CH) | 100.5 |
| 7 (C) | 167.4 |
| 8 (CH) | 95.2 |
| 9 (C) | 158.5 |
| 10 (C) | 105.2 |
| 1' (C) | 123.3 |
| 2' (CH) | 114.6 |
| 3' (C) | 149.8 |
| 4' (C) | 149.6 |
| 5' (CH) | 117.3 |
| 6' (CH) | 123.2 |
| 1'' (CH) | 104 |
| 2'' (CH) | 75.8 |
| 3'' (CH) | 78.1 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 75.7 |
| 6'' (CH2) | 64.3 |
| 1''' (C) | 168.9 |
| 2''' (CH) | 115.9 |
| 3''' (CH) | 146.9 |
| 4''' (C) | 127.7 |
| 5''' (CH) | 115.1 |
| 6''' (C) | 145.9 |
| 7''' (C) | 146.7 |
| 8''' (CH) | 116.5 |
| 9''' (CH) | 123.3 |
