Name: Monoxerutin
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212717277
Cas No:23869-24-1
常用名:Monoxerutin
别名:单羟乙基芦丁, Z 12007, MonoHER, 7-Monohydroxyethylrutosid
别名:单羟乙基芦丁, Z 12007, MonoHER, 7-Monohydroxyethylrutosid
IUPAC:2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
IUPAC:2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI key:MBHXKZDTQCSVPM-BDAFLREQSA-N

分子式:C29H34O17
分子量:654.574
氢键供体数 (HBD):10
氢键受体数 (HBA):17
LogP:-1.4129689
SMILES:C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(OCCO)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SMILES:C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(OCCO)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

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