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概要配置情報関連するPDBエントリー

9WR

概要
表記:[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
組成式:C22 H21 N O5
電荷:0
化学式量:379.406 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits2.0.6[6-(4-methyl-3-oxidanyl-phenyl)pyridin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01COc3cc(C(c1nc(ccc1)c2cc(c(cc2)C)O)=O)cc(c3OC)OC
InChIInChI1.03InChI=1S/C22H21NO5/c1-13-8-9-14(10-18(13)24)16-6-5-7-17(23-16)21(25)15-11-19(26-2)22(28-4)20(12-15)27-3/h5-12,24H,1-4H3
InChIKeyInChI1.03BTWMVPMEPRQKQD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2cccc(n2)c3ccc(C)c(O)c3
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2cccc(n2)c3ccc(C)c(O)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(cc1O)c2cccc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1O)c2cccc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC

222624

件を2024-07-17に公開中

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