Name: Negundoside
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214313009
Cas No:82451-20-5
常用名:Negundoside
IUPAC:(1S,4aR,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
IUPAC:(1S,4aR,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
InChI key:RFCSGMIUBXUYSE-RWQJJRAZSA-N

分子式:C23H28O12
分子量:496.465
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC1(O)CC[C@@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(O)cc1)OC=C2C(O)=O |c:33|
SMILES:CC1(O)CC[C@@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(O)cc1)OC=C2C(O)=O |c:33|

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