Spektraris NMR
Quercetin-3-O-(6''-feruloyl)-sophoroside
Common Name: Quercetin-3-O-(6''-feruloyl)-sophoroside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H38O20/c1-51-21-8-14(2-5-18(21)41)3-7-25(44)52-13-24-28(46)31(49)35(57-36-32(50)30(48)27(45)23(12-38)54-36)37(55-24)56-34-29(47)26-20(43)10-16(39)11-22(26)53-33(34)15-4-6-17(40)19(42)9-15/h2-11,23-24,27-28,30-32,35-43,45-46,48-50H,12-13H2,1H3/b7-3+/t23-,24-,27-,28-,30+,31+,32-,35-,36+,37+/m1/s1
InChIKey: InChIKey=FNABKFVLLFACGU-UPWAKFNESA-N
Formula: C37H38O20
Molecular Weight: 802.687075
Exact Mass: 802.195644
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) | 135.2 |
| 4 (C) | 179.9 |
| 5 (C) | 162.8 |
| 6 (CH) | 99.8 |
| 7 (C) | 165.5 |
| 8 (CH) | 94.7 |
| 9 (C) | 158.1 |
| 10 (C) | 106 |
| 1' (C) | 122.7 |
| 2' (CH) | 116.3 |
| 3' (C) | 145.9 |
| 4' (C) | 150.3 |
| 5' (CH) | 117.4 |
| 6' (CH) | 123.8 |
| 1'' (CH) | 101.5 |
| 2'' (CH) | 82.4 |
| 3'' (CH) | 75.6 |
| 4'' (CH) | 70.1 |
| 5'' (CH) | 76 |
| 6'' (CH2) | 64.5 |
| 1''' (CH) | 105.6 |
| 2''' (CH) | 74.7 |
| 3''' (CH) | 76.7 |
| 4''' (CH) | 71.8 |
| 5''' (CH) | 77.7 |
| 6''' (CH2) | 61.7 |
| 1'''' (C) | 168.9 |
| 2'''' (CH) | 116.2 |
| 3'''' (CH) | 146.7 |
| 4'''' (C) | 127.3 |
| 5'''' (CH) | 111.1 |
| 6'''' (C) | 149 |
| 7'''' (C) | 149.7 |
| 8'''' (CH) | 114.8 |
| 9'''' (CH) | 123.9 |
| 6''''a (CH3) | 56.2 |
