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

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

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

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

CAS Registry Number:

InChI: InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t15-,18-,19+,20-,22+/m0/s1

InChIKey: InChIKey=MANWEJPUTNQLGH-CPSAJTAXSA-N

Formula: C22H20O18S2

Molecular Weight: 636.516463

Exact Mass: 636.009105

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) 163.13
3 (CH) 102.75
4 (C) 181.73
5 (C) 157.24
6 (CH) 99.55
7 (C) 161.47
8 (C) 123.66
9 (C) 149.3
10 (C) 102.75
1' (C) 122.64
2' (CH) 129.05
3' (CH) 114.9
4' (C) 162.22
5' (CH) 114.9
6' (CH) 129.05
1'' (CH) 101.17
2'' (CH) 75.87
3'' (CH) 73.9
4'' (CH) 81.7
5'' (CH) 77.82
6'' (C) 172.92
4'b (CH3) 55.44