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H8G

概要
表記:N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
別名:lisuride
組成式:C20 H26 N4 O
電荷:0
化学式量:338.447 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,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
OpenEye OEToolkits2.0.63-[(6~{a}~{R},9~{S})-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]-1,1-diethyl-urea

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3
InChIInChI1.03InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
InChIKeyInChI1.03BKRGVLQUQGGVSM-KBXCAEBGSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
SMILESCACTVS3.385CCN(CC)C(=O)N[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
SMILES_CANONICALOpenEye OEToolkits2.0.6CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
SMILESOpenEye OEToolkits2.0.6CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C

224572

件を2024-09-04に公開中

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