Several thiourea polymers have been synthesized through the reaction of diamine with 1, 4- or 1, 3- benzenedicarbonyl chloride and ammonium thiocyanate by solid-liquid phase transfer catalysis of polyethylene glycol-4...Several thiourea polymers have been synthesized through the reaction of diamine with 1, 4- or 1, 3- benzenedicarbonyl chloride and ammonium thiocyanate by solid-liquid phase transfer catalysis of polyethylene glycol-400 (PEG-400). The polymers were characterized and identified by elemental analysis, IR, 1HNMR and GPC. The multifunctional polymers have potential value as an ideal support for immobilized enzymes.展开更多
The quantitative structure-activity relationship （QSAR） of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） to describe their chemical s...The quantitative structure-activity relationship （QSAR） of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） to describe their chemical structures. The descriptors obtained were screened by stepwise multiple regression （SMR） and a partial least-squares （PLS） regression model was built. The correlation coefficient r^2 of the established model and Leave-One-Out （LOO） Cross-Validation （CV） correlation coefficient q^2 are 0.624 and 0.409, respectively. The model has favorable stability and good prediction capability, and further QSAR analysis showed that hydrophobic interaction has the most important effect on the activity of acylthiourea analogue and 3D-HoVAIF was applicable to the molecular structural characterization and biologicalactivity prediction.展开更多
N-（2,3-Dimethyl-phenyl）-N＇-（methoxyl formyl）thiourea was synthesized by the reacting of 2,3-dimethylaniline,potassium thiocyanate（KSCN） and methyl chloroformate（ClCOOCH 3）.Single crystal was obtained by slowl...N-（2,3-Dimethyl-phenyl）-N＇-（methoxyl formyl）thiourea was synthesized by the reacting of 2,3-dimethylaniline,potassium thiocyanate（KSCN） and methyl chloroformate（ClCOOCH 3）.Single crystal was obtained by slowly evaporation solvent at room temperature.The structure was characterized by elemental analysis,IR and X-ray crystalography.The compound crystallized：a triclinic system with space group Pī,a=0.83440（12） nm,b=0.89113（13） nm,c=0.93015（13） nm,α=76.548（2） o,β=63.906（2） o,γ=82.538（2） o,V=0.60379（15） nm 3,Z=2,D c =1.311 mg/m 3,F（000）=252,μ=0.256 mm-1,R 1 =0.0379,wR 2 =0.0919.The specific heat capacity of the title compound was determined by a Micro-DSC method,and the specific heat capacity was 1.25 J·g-1 ·K-1 at 298.15 K.Thermodynamic functions,relative to those at the standard temperature of 298.15 K,were calculated via thermodynamic relationship.The thermal behavior of the title compound under a non-isothermal condition was studied by differential scanning calorimetry/thermogravimetric（DSC/TG） method.There was an obvious endothermic peak in the DSC curve,the peak temperature was 479.43 K.The compound mass loss was 89.94% observed from the TG curve.展开更多
基金This project is supported by the National Natural Science Foundation of China(Contract grant number:29872061,20032020).
文摘Several thiourea polymers have been synthesized through the reaction of diamine with 1, 4- or 1, 3- benzenedicarbonyl chloride and ammonium thiocyanate by solid-liquid phase transfer catalysis of polyethylene glycol-400 (PEG-400). The polymers were characterized and identified by elemental analysis, IR, 1HNMR and GPC. The multifunctional polymers have potential value as an ideal support for immobilized enzymes.
基金supported by the National High-tech Research Program (the "863" Program, No. 2006AA02Z312)Innovative Group Program for Graduates of Chongqing University, Science and Innovation Fund (No. 200711C1A0010260)
文摘The quantitative structure-activity relationship （QSAR） of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） to describe their chemical structures. The descriptors obtained were screened by stepwise multiple regression （SMR） and a partial least-squares （PLS） regression model was built. The correlation coefficient r^2 of the established model and Leave-One-Out （LOO） Cross-Validation （CV） correlation coefficient q^2 are 0.624 and 0.409, respectively. The model has favorable stability and good prediction capability, and further QSAR analysis showed that hydrophobic interaction has the most important effect on the activity of acylthiourea analogue and 3D-HoVAIF was applicable to the molecular structural characterization and biologicalactivity prediction.
基金Supported by the National Natural Science Foundation of China(No.20571060)the Natural Science Foundation of Shaanxi Province,China(No.2007B08)
文摘N-（2,3-Dimethyl-phenyl）-N＇-（methoxyl formyl）thiourea was synthesized by the reacting of 2,3-dimethylaniline,potassium thiocyanate（KSCN） and methyl chloroformate（ClCOOCH 3）.Single crystal was obtained by slowly evaporation solvent at room temperature.The structure was characterized by elemental analysis,IR and X-ray crystalography.The compound crystallized：a triclinic system with space group Pī,a=0.83440（12） nm,b=0.89113（13） nm,c=0.93015（13） nm,α=76.548（2） o,β=63.906（2） o,γ=82.538（2） o,V=0.60379（15） nm 3,Z=2,D c =1.311 mg/m 3,F（000）=252,μ=0.256 mm-1,R 1 =0.0379,wR 2 =0.0919.The specific heat capacity of the title compound was determined by a Micro-DSC method,and the specific heat capacity was 1.25 J·g-1 ·K-1 at 298.15 K.Thermodynamic functions,relative to those at the standard temperature of 298.15 K,were calculated via thermodynamic relationship.The thermal behavior of the title compound under a non-isothermal condition was studied by differential scanning calorimetry/thermogravimetric（DSC/TG） method.There was an obvious endothermic peak in the DSC curve,the peak temperature was 479.43 K.The compound mass loss was 89.94% observed from the TG curve.
