Name: Echinulin
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212038876
Cas No:1859-87-6
常用名:Echinulin
IUPAC:(3S,6S)-3-{[5,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylpiperazine-2,5-dione
IUPAC:(3S,6S)-3-{[5,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylpiperazine-2,5-dione
InChI key:DIKMWTRJIZQJMY-CYFREDJKSA-N

分子式:C29H39N3O2
分子量:461.65
氢键供体数 (HBD):3
氢键受体数 (HBA):2
LogP:5.745
SMILES:C[C@@H]1NC(=O)[C@H](Cc2c([nH]c3c(CC=C(C)C)cc(CC=C(C)C)cc23)C(C)(C)C=C)NC1=O |wD:5.5,1.0,(-1.14,6.38,;-.23,5.13,;1.3,5.29,;2.2,4.05,;3.74,4.21,;1.58,2.64,;2.48,1.39,;1.86,-.01,;2.76,-1.26,;1.86,-2.51,;.39,-2.03,;-.94,-2.8,;-.94,-4.34,;-2.28,-5.11,;-2.28,-6.65,;-.94,-7.42,;-3.61,-7.42,;-2.28,-2.03,;-2.28,-.49,;-3.61,.28,;-3.61,1.82,;-4.94,2.59,;-6.28,1.82,;-4.94,4.13,;-.94,.28,;.39,-.49,;4.29,-1.42,;4.13,-2.95,;5.54,-2.33,;5.2,-.17,;6.73,-.34,;.05,2.48,;-.86,3.72,;-2.39,3.56,)|
SMILES:C[C@@H]1NC(=O)[C@H](Cc2c([nH]c3c(CC=C(C)C)cc(CC=C(C)C)cc23)C(C)(C)C=C)NC1=O |wD:5.5,1.0,(-1.14,6.38,;-.23,5.13,;1.3,5.29,;2.2,4.05,;3.74,4.21,;1.58,2.64,;2.48,1.39,;1.86,-.01,;2.76,-1.26,;1.86,-2.51,;.39,-2.03,;-.94,-2.8,;-.94,-4.34,;-2.28,-5.11,;-2.28,-6.65,;-.94,-7.42,;-3.61,-7.42,;-2.28,-2.03,;-2.28,-.49,;-3.61,.28,;-3.61,1.82,;-4.94,2.59,;-6.28,1.82,;-4.94,4.13,;-.94,.28,;.39,-.49,;4.29,-1.42,;4.13,-2.95,;5.54,-2.33,;5.2,-.17,;6.73,-.34,;.05,2.48,;-.86,3.72,;-2.39,3.56,)|

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