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CTI

概要
表記:1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
別名:chelerythrine
組成式:C21 H18 N O4
電荷:1
化学式量:348.372 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
OpenEye OEToolkits1.7.01,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
SMILES_CANONICALCACTVS3.370COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
SMILESCACTVS3.370COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
SMILES_CANONICALOpenEye OEToolkits1.7.0C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
SMILESOpenEye OEToolkits1.7.0C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
InChIInChI1.03InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
InChIKeyInChI1.03LLEJIEBFSOEYIV-UHFFFAOYSA-N

225158

件を2024-09-18に公開中

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