The title compound,1-（2-（1 H-indol-3-yl）ethyl）-3-（2-methoxyphenyl）urea（C（18）H（19）N3O2,Mr = 309.36） has been synthesized,and its structure was characterized by ^1H-NMR,^13C-NMR,ESI-MS and single-crystal X-r...The title compound,1-（2-（1 H-indol-3-yl）ethyl）-3-（2-methoxyphenyl）urea（C（18）H（19）N3O2,Mr = 309.36） has been synthesized,and its structure was characterized by ^1H-NMR,^13C-NMR,ESI-MS and single-crystal X-ray diffraction.It crystallizes in the monoclinic space group P21/c with a = 16.2774（15）,b = 11.1082（10）,c = 9.0819（3） A,β = 103.09（9）°,V = 1599.5（3） A^3,Z = 4,T = 293（2） K,μ（MoKα） = 0.086 mm^（-1,Dc = 1.285 g/cm^3,F（000） = 656 and GOOF = 0.981.5973 reflections were measured（7.04≤2θ≤52.04°）,and 3143 were unique（Rint= 0.0393,Rsigma = 0.0546） and used in all calculations.The final R = 0.0756（I 〉 2σ（I）） and w R = 0.1976（all data）.The antitumor activity of the title compound was analyzed by MTT assay.Meanwhile,to rationalize its potencies in the CDK4 target,the title compound was docked into CDK4 protein and the interactions with the active site residues were analyzed.展开更多
基金supported by the Lanzhou Science and Technology Bureau Program Funds(2016-3-108)
文摘The title compound,1-（2-（1 H-indol-3-yl）ethyl）-3-（2-methoxyphenyl）urea（C（18）H（19）N3O2,Mr = 309.36） has been synthesized,and its structure was characterized by ^1H-NMR,^13C-NMR,ESI-MS and single-crystal X-ray diffraction.It crystallizes in the monoclinic space group P21/c with a = 16.2774（15）,b = 11.1082（10）,c = 9.0819（3） A,β = 103.09（9）°,V = 1599.5（3） A^3,Z = 4,T = 293（2） K,μ（MoKα） = 0.086 mm^（-1,Dc = 1.285 g/cm^3,F（000） = 656 and GOOF = 0.981.5973 reflections were measured（7.04≤2θ≤52.04°）,and 3143 were unique（Rint= 0.0393,Rsigma = 0.0546） and used in all calculations.The final R = 0.0756（I 〉 2σ（I）） and w R = 0.1976（all data）.The antitumor activity of the title compound was analyzed by MTT assay.Meanwhile,to rationalize its potencies in the CDK4 target,the title compound was docked into CDK4 protein and the interactions with the active site residues were analyzed.
