Name: Cryptochlorogenic acid
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212521897
Cas No:905-99-7
常用名:Cryptochlorogenic acid
别名:隐绿原酸, 金银花, 4-O-Caffeoylquinic acid, 4-Caffeoylquinic acid
别名:隐绿原酸, 金银花, 4-O-Caffeoylquinic acid, 4-Caffeoylquinic acid
IUPAC:(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid
IUPAC:(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid
InChI key:GYFFKZTYYAFCTR-JUHZACGLSA-N

分子式:C16H18O9
分子量:354.311
氢键供体数 (HBD):6
氢键受体数 (HBA):8
LogP:-0.269
SMILES:O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |wU:3.23,1.0,wD:8.9,6.6,3.3,(15.28,-9.86,;13.95,-9.08,;13.95,-7.54,;12.62,-6.77,;11.52,-5.67,;11.29,-7.54,;11.29,-9.08,;9.96,-9.85,;12.62,-9.85,;12.61,-11.39,;12.6,-12.93,;13.93,-13.7,;11.26,-13.69,;11.25,-15.23,;9.92,-15.99,;8.59,-15.21,;7.25,-15.97,;7.24,-17.52,;5.91,-18.28,;8.58,-18.29,;8.58,-19.83,;9.92,-17.53,;13.7,-5.67,;15.19,-6.06,;13.3,-4.19,)|
SMILES:O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |wU:3.23,1.0,wD:8.9,6.6,3.3,(15.28,-9.86,;13.95,-9.08,;13.95,-7.54,;12.62,-6.77,;11.52,-5.67,;11.29,-7.54,;11.29,-9.08,;9.96,-9.85,;12.62,-9.85,;12.61,-11.39,;12.6,-12.93,;13.93,-13.7,;11.26,-13.69,;11.25,-15.23,;9.92,-15.99,;8.59,-15.21,;7.25,-15.97,;7.24,-17.52,;5.91,-18.28,;8.58,-18.29,;8.58,-19.83,;9.92,-17.53,;13.7,-5.67,;15.19,-6.06,;13.3,-4.19,)|

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