Name: Rehmannioside A
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212657883
Cas No:81720-05-0
常用名:Rehmannioside A
别名:地黄苷 A
IUPAC:(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol
IUPAC:(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol
InChI key:DTNSOISBYQKHCS-PHLAQERCSA-N

分子式:C21H32O15
分子量:524.472
氢键供体数 (HBD):9
氢键受体数 (HBA):15
LogP:-5.202639
SMILES:OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SMILES:OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

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