Spektraris NMR
3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3'-methoxy-4',5,7-trihydroxyflavylium
![3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3'-methoxy-4',5,7-trihydroxyflavylium](/nmr/static/nmr/svg/5367.svg)
Common Name: 3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3'-methoxy-4',5,7-trihydroxyflavylium
Synonyms: 3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3'-methoxy-4',5,7-trihydroxyflavylium
CAS Registry Number:
InChI: InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1
InChIKey: InChIKey=PYUGATAPBPHGFK-UVSNCIQKSA-O
Formula: C27H31O15
Molecular Weight: 595.527107
Exact Mass: 595.166295
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) | 164.36 |
| 3 (C) | 145.34 |
| 4 (CH) | 137.1 |
| 5 (C) | 159.36 |
| 6 (CH) | 103.43 |
| 7 (C) | 170.72 |
| 8 (CH) | 95.27 |
| 9 (C) | 157.84 |
| 10 (C) | 113.49 |
| 1' (C) | 121.15 |
| 2' (CH) | 114.79 |
| 3' (C) | 149.72 |
| 4' (C) | 156.67 |
| 5' (CH) | 117.79 |
| 6' (CH) | 130.02 |
| 1'' (CH) | 102.06 |
| 2'' (CH) | 81.59 |
| 3'' (CH) | 78.22 |
| 4'' (CH) | 70.85 |
| 5'' (CH) | 78.85 |
| 6'' (CH2) | 62.32 |
| 1''' (CH) | 105.48 |
| 2''' (CH) | 75.59 |
| 3''' (CH) | 77.75 |
| 4''' (CH) | 70.98 |
| 5''' (CH2) | 67.11 |
| 3'a (CH3) | 56.91 |
