Spektraris NMR
Quercetin-3-O-(6''-cafeoyl)-sophoroside
Common Name: Quercetin-3-O-(6''-cafeoyl)-sophoroside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H36O20/c37-11-22-26(45)29(48)31(50)35(53-22)56-34-30(49)27(46)23(12-51-24(44)6-2-13-1-4-16(39)18(41)7-13)54-36(34)55-33-28(47)25-20(43)9-15(38)10-21(25)52-32(33)14-3-5-17(40)19(42)8-14/h1-10,22-23,26-27,29-31,34-43,45-46,48-50H,11-12H2/b6-2+/t22-,23-,26-,27-,29+,30+,31-,34-,35+,36+/m1/s1
InChIKey: InChIKey=MNQXYDTZVQQBJH-NRZHIGSDSA-N
Formula: C36H36O20
Molecular Weight: 788.660458
Exact Mass: 788.179994
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kamel, M.S., Mohamed, K.M., Hassanean, H.A., Ohtani, K., Kasai, R., Yamasaki, K. Phytochemistry (2001) 57, 1259-62
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) | 158.1 |
| 3 (C) | 135.1 |
| 4 (C) | 179.9 |
| 5 (C) | 162.8 |
| 6 (CH) | 99.8 |
| 7 (C) | 165.6 |
| 8 (CH) | 94.7 |
| 9 (C) | 158.1 |
| 10 (C) | 105.9 |
| 1' (C) | 122.7 |
| 2' (CH) | 116.3 |
| 3' (C) | 145.8 |
| 4' (C) | 149.7 |
| 5' (CH) | 117.4 |
| 6' (CH) | 123.8 |
| 1'' (CH) | 101.5 |
| 2'' (CH) | 82.2 |
| 3'' (CH) | 75.7 |
| 4'' (CH) | 70 |
| 5'' (CH) | 75.8 |
| 6'' (CH2) | 64.6 |
| 1''' (CH) | 105.6 |
| 2''' (CH) | 74.7 |
| 3''' (CH) | 76.7 |
| 4''' (CH) | 71.7 |
| 5''' (CH) | 77.7 |
| 6''' (CH2) | 61.7 |
| 1'''' (C) | 169.1 |
| 2'''' (CH) | 116.3 |
| 3'''' (CH) | 146.9 |
| 4'''' (C) | 127.4 |
| 5'''' (CH) | 114.5 |
| 6'''' (C) | 146.4 |
| 7'''' (C) | 149.3 |
| 8'''' (CH) | 115 |
| 9'''' (CH) | 122.8 |
