Spektraris NMR
3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3',4',5,7-tetrahydroxy-5'-methoxyflavylium
![3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3',4',5,7-tetrahydroxy-5'-methoxyflavylium](/nmr/static/nmr/svg/5366.svg)
Common Name: 3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3',4',5,7-tetrahydroxy-5'-methoxyflavylium
Synonyms: 3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3',4',5,7-tetrahydroxy-5'-methoxyflavylium
CAS Registry Number:
InChI: InChI=1S/C27H30O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-23,25-28,32,34-37H,7-8H2,1H3,(H3-,29,30,31,33)/p+1/t14-,18-,20+,21-,22+,23-,25-,26+,27-/m1/s1
InChIKey: InChIKey=GUVCTUQWASBOTK-SNQPDBAWSA-O
Formula: C27H31O16
Molecular Weight: 611.526511
Exact Mass: 611.16121
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Cabrita, L., Andersen, O.M. Phytochemistry (1999) 52, 1693-6
Species:
Notes: Family : Flavonoids, Type : Anthocyanidins; 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) | 164.14 |
| 3 (C) | 145.41 |
| 4 (CH) | 136.45 |
| 5 (C) | 159.22 |
| 6 (CH) | 103.43 |
| 7 (C) | 170.59 |
| 8 (CH) | 95.2 |
| 9 (C) | 157.67 |
| 10 (C) | 113.34 |
| 1' (C) | 119.94 |
| 2' (CH) | 108.68 |
| 3' (C) | 149.88 |
| 4' (C) | 147.32 |
| 5' (C) | 145.1 |
| 6' (CH) | 114.75 |
| 1'' (CH) | 102.12 |
| 2'' (CH) | 82.25 |
| 3'' (CH) | 77.99 |
| 4'' (CH) | 70.78 |
| 5'' (CH) | 78.76 |
| 6'' (CH2) | 62.28 |
| 1''' (CH) | 105.74 |
| 2''' (CH) | 75.63 |
| 3''' (CH) | 77.64 |
| 4''' (CH) | 70.84 |
| 5''' (CH2) | 66.93 |
| 3'a (CH3) | 57.2 |
