Name: Ipecoside
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212523205
Cas No:15401-60-2
常用名:Ipecoside
别名:AIDS031406
IUPAC:methyl (2S,3R,4S)-4-{[(1R)-2-acetyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
IUPAC:methyl (2S,3R,4S)-4-{[(1R)-2-acetyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
InChI key:QISXROCIXKXUPS-OWVLCBNUSA-N

分子式:C27H35NO12
分子量:565.572
氢键供体数 (HBD):6
氢键受体数 (HBA):11
LogP:-0.495
SMILES:[H][C@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)N(CCc2cc(O)c(O)cc12)C(C)=O |c:5|
SMILES:[H][C@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)N(CCc2cc(O)c(O)cc12)C(C)=O |c:5|

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