Name: Benzoylpaeoniflorin
Rating: 5 (10 reviews)

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HIT ID:HIT212664624
Cas No:38642-49-8
常用名:Benzoylpaeoniflorin
别名:苯甲酰芍药苷
IUPAC:[(3S,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl benzoate
IUPAC:[(3S,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl benzoate
InChI key:LATYEZNGPQKAIK-XVYIWWEUSA-N

分子式:C30H32O12
分子量:584.574
氢键供体数 (HBD):4
氢键受体数 (HBA):10
LogP:2.1087499
SMILES:C[C@@]12C[C@@]3(O)OC(O1)C1(COC(=O)c4ccccc4)[C@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O |TLB:9:8:5:1.2.7,THB:21:1:5:8.19,21:8:5:1.2.7|
SMILES:C[C@@]12C[C@@]3(O)OC(O1)C1(COC(=O)c4ccccc4)[C@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O |TLB:9:8:5:1.2.7,THB:21:1:5:8.19,21:8:5:1.2.7|

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