2'-O-Benzoylpaeoniflorin
HIT213887288
sdf文件结构编辑类似物检索
HIT ID: HIT213887288
Cas No: 1456598-64-3
分子式: C30H32O12
分子量: 584.574
常用名: 2'-O-Benzoylpaeoniflorin
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: [(1R,2S,3R,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-3-(benzoyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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: [(1R,2S,3R,5R,6R,8S)-3-{[(2S,3R,4S,5S,6R)-3-(benzoyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl benzoate
SMILES: C[C@@]12C[C@@]3(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]1OC(=O)c1ccccc1 |TLB:4:3:7:8.21,THB:19:3:7:8.21|
SMILES: C[C@@]12C[C@@]3(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]1OC(=O)c1ccccc1 |TLB:4:3:7:8.21,THB:19:3:7:8.21|
InChI key: LYPYOTHXDUDQAL-HRCYFWENSA-N
共显示2个结果
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