Spektraris NMR
3,5,6-Trihydroxy-2-(3,4-dihydroxyphenyl)-7-(6-O-isovaleryl-beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one
Common Name: 3,5,6-Trihydroxy-2-(3,4-dihydroxyphenyl)-7-(6-O-isovaleryl-beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one
Synonyms: 3,5,6-Trihydroxy-2-(3,4-dihydroxyphenyl)-7-(6-O-isovaleryl-beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one
CAS Registry Number:
InChI: InChI=1S/C26H28O14/c1-9(2)5-16(29)37-8-15-19(31)22(34)24(36)26(40-15)39-14-7-13-17(20(32)18(14)30)21(33)23(35)25(38-13)10-3-4-11(27)12(28)6-10/h3-4,6-7,9,15,19,22,24,26-28,30-32,34-36H,5,8H2,1-2H3/t15-,19-,22+,24-,26-/m1/s1
InChIKey: InChIKey=JJDVTBGHKGLZLP-HMHWFSEDSA-N
Formula: C26H28O14
Molecular Weight: 564.493143
Exact Mass: 564.147906
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Heilmann, J., Muller, E., Merfort, I. Phytochemistry (1999) 51, 713-8
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) | 149 |
| 3 (C) | 137.2 |
| 4 (C) | 178.8 |
| 5 (C) | 146.8 |
| 6 (C) | 130.8 |
| 7 (C) | 150.2 |
| 8 (CH) | 95 |
| 9 (C) | 152.7 |
| 10 (C) | 106.5 |
| 1' (C) | 121.8 |
| 2' (CH) | 116.3 |
| 3' (C) | 146.3 |
| 4' (C) | 148.9 |
| 5' (CH) | 116.5 |
| 6' (CH) | 124 |
| 1'' (CH) | 102 |
| 2'' (CH) | 74.6 |
| 3'' (CH) | 77.2 |
| 4'' (CH) | 71.9 |
| 5'' (CH) | 75.7 |
| 6'' (CH2) | 65.1 |
| 1''' (C) | 174.8 |
| 2''' (CH2) | 44 |
| 3''' (CH) | 26.7 |
| 4''' (CH3) | 22.4 |
| 5''' (CH3) | 22.4 |
