(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

Common Name: (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

Synonyms: (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

CAS Registry Number:

InChI: InChI=1S/C22H20O15S/c1-33-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)17(18(14)34-13)35-22-20(37-38(30,31)32)16(27)15(26)19(36-22)21(28)29/h2-7,15-16,19-20,22-23,25-27H,1H3,(H,28,29)(H,30,31,32)/t15-,16-,19-,20+,22+/m0/s1

InChIKey: InChIKey=XRHYTEAKTRSKAB-LQKXZRDHSA-N

Formula: C22H20O15S1

Molecular Weight: 556.452163

Exact Mass: 556.052291

NMR Solvent: DMSO-d6

MHz:

Calibration:

NMR references: 13C - Kamiya, K., Saiki, Y., Hama, T., Fujimoto, Y., Endang, H., Umar, M., Satake, T. Phytochemistry (2001) 57, 297-301

Species:

Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavones; 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) 163.11
3 (CH) 102.72
4 (C) 181.47
5 (C) 157.01
6 (CH) 100.05
7 (C) 162.09
8 (C) 124.54
9 (C) 149.32
10 (C) 102.72
1' (C) 122.8
2' (CH) 129.07
3' (CH) 114.66
4' (C) 162.09
5' (CH) 114.66
6' (CH) 129.07
1'' (CH) 101.34
2'' (CH) 78.05
3'' (CH) 75.86
4'' (CH) 72.56
5'' (CH) 76.52
6'' (C) 173.42
4'a (CH3) 55.37