Name: Anemarrhenasaponin I
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT212661400
Cas No:163047-21-0
常用名:Anemarrhenasaponin I
别名:知母皂苷 I
IUPAC:(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC:(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI key:ZNTKLBZCLHHWHW-WPUQNTDPSA-N

分子式:C39H66O14
分子量:758.943
氢键供体数 (HBD):9
氢键受体数 (HBA):14
LogP:0.9912851
SMILES:[H][C@@]12OC(O)(CCC(C)C)[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]3([H])[C@@]([H])(CC[C@]4([H])C[C@H](CC[C@]34C)O[C@]3([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])[C@H]2O
SMILES:[H][C@@]12OC(O)(CCC(C)C)[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]3([H])[C@@]([H])(CC[C@]4([H])C[C@H](CC[C@]34C)O[C@]3([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])[C@H]2O

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