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概要配置情報関連するPDBエントリー

EKV

概要
表記:N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
組成式:C28 H37 N O2 Si
電荷:0
化学式量:447.684 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
OpenEye OEToolkits2.0.6~{N}-[[3-[[dimethyl-(2-methylphenyl)silyl]methoxy]phenyl]methyl]-~{N}-ethyl-6-methoxy-6-methyl-hepta-2,4-diyn-1-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(C#CC#CCN(Cc1cc(ccc1)OC[Si](c2ccccc2C)(C)C)CC)(OC)C
InChIInChI1.03InChI=1S/C28H37NO2Si/c1-8-29(20-13-9-12-19-28(3,4)30-5)22-25-16-14-17-26(21-25)31-23-32(6,7)27-18-11-10-15-24(27)2/h10-11,14-18,21H,8,20,22-23H2,1-7H3
InChIKeyInChI1.03QOHZDEJDJNDBJB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1
SMILESCACTVS3.385CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCN(CC#CC#CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2ccccc2C
SMILESOpenEye OEToolkits2.0.6CCN(CC#CC#CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2ccccc2C

218500

件を2024-04-17に公開中

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