Name: Paeoniflorin sulfite
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT213886142
Cas No:1146967-98-7
常用名:Paeoniflorin sulfite
别名:芍药苷亚硫酸酯
IUPAC:[(1R,2S,3R,5R,6S,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-6-yl]oxidanesulfinic acid
IUPAC:[(1R,2S,3R,5R,6S,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-6-yl]oxidanesulfinic acid
InChI key:VOLJTHZHUMLHDS-HEQFYZJVSA-N

分子式:C23H28O13S
分子量:544.52
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@@]12C[C@@]3(OS(O)=O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |TLB:4:3:10:11.24,THB:22:3:10:11.24|
SMILES:C[C@@]12C[C@@]3(OS(O)=O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |TLB:4:3:10:11.24,THB:22:3:10:11.24|

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