3,4′-O-dimethylellagic acid 4-O-β-D-xyloside

3,4′-O-dimethylellagic acid 4-O-β-D-xyloside

Common Name: 3,4′-O-dimethylellagic acid 4-O-β-D-xyloside

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C21H18O11/c1-27-7-3-8-13-11(4-7)30-19(25)9-5-12(17(28-2)18(14(9)13)32-20(8)26)31-21-16(24)15(23)10(22)6-29-21/h3-5,10,15-16,21-24H,6H2,1-2H3/t10-,15+,16-,21+/m1/s1

InChIKey: InChIKey=YCENOSNXUJJDER-KWRAXDAISA-N

Formula: C21H18O11

Molecular Weight: 446.361842

Exact Mass: 446.084911

NMR Solvent: DMSO-d6

MHz:

Calibration:

NMR references: 13C - Zhang, F., Fu, T.J., Peng, S.L., Liu, Z.R., Ding, L.S. J Integr Plant Biol (2005) 47, 251

Species:

Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylmethanoids; 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
1 (C) 114.8
2 (C) 142
3 (C) 141.5
4 (C) 154.9
5 (CH) 112.2
6 (C) 113.5
7 (C) 159.2
1' (C) 113.5
2' (C) 142
3' (CH) 136.8
4' (C) 147.9
5' (CH) 108.1
6' (C) 113.5
7' (C) 159
1'' (CH) 103.4
2'' (CH) 73.6
3'' (CH) 76.1
4'' (CH) 69.9
5'' (CH2) 66.5
3a (CH3) 61.9
4'a (CH3) 57.3