Spektraris NMR
Quercetin 7-O-(6-trans-caffeoyl)-β--Dglucopyranosyl-(1-->3)-α-L-rhamnopyranoside-3-O-β-D-glucopyranoside
Common Name: Quercetin 7-O-(6-trans-caffeoyl)-β--Dglucopyranosyl-(1-->3)-α-L-rhamnopyranoside-3-O-β-D-glucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H46O24/c1-14-28(50)38(65-41-35(57)33(55)30(52)25(64-41)13-59-26(49)7-3-15-2-5-18(44)20(46)8-15)36(58)42(60-14)61-17-10-22(48)27-23(11-17)62-37(16-4-6-19(45)21(47)9-16)39(31(27)53)66-40-34(56)32(54)29(51)24(12-43)63-40/h2-11,14,24-25,28-30,32-36,38,40-48,50-52,54-58H,12-13H2,1H3/b7-3+/t14-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,38+,40-,41-,42-/m0/s1
InChIKey: InChIKey=BAYNPTIBKPKGFB-XYCWGEMUSA-N
Formula: C42H46O24
Molecular Weight: 934.801901
Exact Mass: 934.237902
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Fico, G., Braca, A., De Tommasi, N., Tome, F., Morelli, I. Phytochemistry (2001) 57, 543-6
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) | 157.7 |
| 3 (C) | 136.1 |
| 4 (C) | 179.6 |
| 5 (C) | 162.7 |
| 6 (CH) | 100.1 |
| 7 (C) | 163 |
| 8 (CH) | 95.6 |
| 9 (C) | 157.7 |
| 10 (C) | 107.5 |
| 1' (C) | 123.2 |
| 2' (CH) | 117.8 |
| 3' (C) | 146.4 |
| 4' (C) | 145.9 |
| 5' (CH) | 116 |
| 6' (CH) | 123.5 |
| 1'' (CH) | 104.3 |
| 2'' (CH) | 75.7 |
| 3'' (CH) | 77.8 |
| 4'' (CH) | 71.4 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 62.7 |
| 1''' (CH) | 99.2 |
| 2''' (CH) | 72 |
| 3''' (CH) | 83.6 |
| 4''' (CH) | 72.7 |
| 5''' (CH) | 71.4 |
| 6''' (CH3) | 18.2 |
| 1'''' (CH) | 106.4 |
| 2'''' (CH) | 75.8 |
| 3'''' (CH) | 78.2 |
| 4'''' (CH) | 75.3 |
| 5'''' (CH) | 75.8 |
| 6'''' (CH2) | 64.8 |
| 1''''' (C) | 169 |
| 2''''' (CH) | 114.6 |
| 3''''' (CH) | 147.3 |
| 4''''' (C) | 127.3 |
| 5''''' (CH) | 114.6 |
| 6''''' (C) | 149.9 |
| 7''''' (C) | 146.4 |
| 8''''' (CH) | 122.9 |
| 9''''' (CH) | 123.5 |
