Spektraris NMR
3,5,6-Trihydroxy-2-(3,4-dihydroxyphenyl)-7-(6-O-isobutyryl-beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one
Common Name: 3,5,6-Trihydroxy-2-(3,4-dihydroxyphenyl)-7-(6-O-isobutyryl-beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one
Synonyms: 3,5,6-Trihydroxy-2-(3,4-dihydroxyphenyl)-7-(6-O-isobutyryl-beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one
CAS Registry Number:
InChI: InChI=1S/C25H26O14/c1-8(2)24(35)36-7-14-17(29)20(32)22(34)25(39-14)38-13-6-12-15(18(30)16(13)28)19(31)21(33)23(37-12)9-3-4-10(26)11(27)5-9/h3-6,8,14,17,20,22,25-30,32-34H,7H2,1-2H3/t14-,17-,20+,22-,25-/m1/s1
InChIKey: InChIKey=BOULZLPJBSIUKG-QYBYEJDKSA-N
Formula: C25H26O14
Molecular Weight: 550.466526
Exact Mass: 550.132256
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) | 177.5 |
| 2''' (CH) | 35.2 |
| 3''' (CH3) | 19.4 |
| 4''' (CH3) | 19.4 |
