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概要配置情報関連するPDBエントリー

RO0

概要
表記:1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE
別名:ISOQUINOLINE DERIVATIVE PA-082
組成式:C33 H38 N2 O5
電荷:0
化学式量:542.665 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.041-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline
OpenEye OEToolkits1.5.01-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C
SMILES_CANONICALCACTVS3.341COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
SMILESCACTVS3.341COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC
SMILESOpenEye OEToolkits1.5.0COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC
InChIInChI1.03InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3
InChIKeyInChI1.03DJEGOJNHRNRMHS-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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