A series of novel 5-fluorouracil derivatives were designed and synthesized, and the compound N1-（2-（4-Methoxy-2-nitrophenoxy）-2-dimethyl acyloxymethyl）-5-fluorouracil（C（16）H（16）FN3O8, Mr = 397.32） was struct...A series of novel 5-fluorouracil derivatives were designed and synthesized, and the compound N1-（2-（4-Methoxy-2-nitrophenoxy）-2-dimethyl acyloxymethyl）-5-fluorouracil（C（16）H（16）FN3O8, Mr = 397.32） was structurally characterized by 1H-NMR, 13C-NMR, ESI-MS and single-crystal X-ray diffraction. The compound crystallizes in triclinic, space group P1 with a = 5.6725（7）, b = 8.7443（19）, c = 18.116（3） ？, α = 98.226（17）, β = 96.247（12）, γ = 94.318（14）°, V = 880.3（3） ？~3, Z = 2, T = 294.12（10） K, μ（Mo Kα） = 0.128 mm^（-1）, Dc = 1.499 g/cm3, F（000） = 412 and GOOF = 1.105. 5175 reflections were measured（6.868≤2θ≤52.042°）, and 3416 were unique（Rint = 0.0272, Rsigma = 0.0579） and used in all calculations. The final R = 0.0551（I 〉 2σ（I）） and w R = 0.1288（all data）. The structure of the crystal was stabilized by hydrogen bonds and the antitumor activity of the compound was analyzed by MTT assay.展开更多
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
The title compound,ethyl（R）-2-（biphenyl-4-carbonyl）-2,3,4,9-tetrahydro-1H-pyri do-[3,4-b]indole-1-carboxylate（C（27）H（24）N2O3） has been synthesized,and its structure was charac-terized by ^1H-NMR,^13C-NMR,ESI...The title compound,ethyl（R）-2-（biphenyl-4-carbonyl）-2,3,4,9-tetrahydro-1H-pyri do-[3,4-b]indole-1-carboxylate（C（27）H（24）N2O3） has been synthesized,and its structure was charac-terized by ^1H-NMR,^13C-NMR,ESI-MS and single-crystal X-ray diffraction.It crystallizes in the orthorhombic system,space group Pbca with a = 16.9950（8）,b = 9.5445（4）,c = 28.3188（3）A,V = 4593.6（3）A^3,Z = 8,T = 294.64（10） K,μ（MoKα） = 0.08 mm^-1,Dc = 1.228 g/cm^3,F（000） = 1792 and GOOF = 1.036.11836 reflections were measured（7.04≤2θ≤52.04°）,and 4506 were unique（R（int）= 0.0393,R（sigma ）= 0.0546） and used in all calculations.The final R = 0.0576（I 〉 2σ（I）） and wR = 0.1563（all data）.The preliminary biological tests show that the title compound has a good antitumor activity against Hela in vitro with the IC（50） value of 4.71 μmol/L.展开更多
文摘A series of novel 5-fluorouracil derivatives were designed and synthesized, and the compound N1-（2-（4-Methoxy-2-nitrophenoxy）-2-dimethyl acyloxymethyl）-5-fluorouracil（C（16）H（16）FN3O8, Mr = 397.32） was structurally characterized by 1H-NMR, 13C-NMR, ESI-MS and single-crystal X-ray diffraction. The compound crystallizes in triclinic, space group P1 with a = 5.6725（7）, b = 8.7443（19）, c = 18.116（3） ？, α = 98.226（17）, β = 96.247（12）, γ = 94.318（14）°, V = 880.3（3） ？~3, Z = 2, T = 294.12（10） K, μ（Mo Kα） = 0.128 mm^（-1）, Dc = 1.499 g/cm3, F（000） = 412 and GOOF = 1.105. 5175 reflections were measured（6.868≤2θ≤52.042°）, and 3416 were unique（Rint = 0.0272, Rsigma = 0.0579） and used in all calculations. The final R = 0.0551（I 〉 2σ（I）） and w R = 0.1288（all data）. The structure of the crystal was stabilized by hydrogen bonds and the antitumor activity of the compound was analyzed by MTT assay.
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.
文摘The title compound,ethyl（R）-2-（biphenyl-4-carbonyl）-2,3,4,9-tetrahydro-1H-pyri do-[3,4-b]indole-1-carboxylate（C（27）H（24）N2O3） has been synthesized,and its structure was charac-terized by ^1H-NMR,^13C-NMR,ESI-MS and single-crystal X-ray diffraction.It crystallizes in the orthorhombic system,space group Pbca with a = 16.9950（8）,b = 9.5445（4）,c = 28.3188（3）A,V = 4593.6（3）A^3,Z = 8,T = 294.64（10） K,μ（MoKα） = 0.08 mm^-1,Dc = 1.228 g/cm^3,F（000） = 1792 and GOOF = 1.036.11836 reflections were measured（7.04≤2θ≤52.04°）,and 4506 were unique（R（int）= 0.0393,R（sigma ）= 0.0546） and used in all calculations.The final R = 0.0576（I 〉 2σ（I）） and wR = 0.1563（all data）.The preliminary biological tests show that the title compound has a good antitumor activity against Hela in vitro with the IC（50） value of 4.71 μmol/L.
