3'-Methoxypuerarin

Catalog	BBC117047071
CAS	117047-07-1
Synonyms	Puerariaglycoside 3
IUPAC Name	7-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular Weight	446.41
Molecular Formula	C22H22O10
Canonical SMILES	COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI	InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
InChI Key	HQQUZVFMUSCUJS-PGPONNFDSA-N
Boiling Point	706.0±60.0 °C
Melting Point	212-213 °C
Purity	98%
Density	1.58 g/ml
Appearance	Powder
pKa	6.30±0.20