A three-dimensional quantitative structure-activity relationship(3 D-QSAR) study was conducted to analyze the A1 AR density(Bmax) of 56 3-aroyl-5-substituted thiophene derivatives(ASTDs) in human A1 Chinese hamster ov...A three-dimensional quantitative structure-activity relationship(3 D-QSAR) study was conducted to analyze the A1 AR density(Bmax) of 56 3-aroyl-5-substituted thiophene derivatives(ASTDs) in human A1 Chinese hamster ovary(hA1 CHO) membranes by the comparative molecular field analysis(CoMFA) method. A training set of 45 compounds was used to establish the predictive model, which was verified by the test set of 17 compounds containing template molecule and 5 newly designed molecules. The cross-validation(R2 cv) and non-cross-validation(R2) coefficients of the training set were 0.655 and 0.959, respectively. The model was used to predict the activities of the compounds of the training and test sets, and the results indicated that the models had strong stability and good prediction ability. According to model analysis, the contribution of steric and electrostatic fields was 51.4% and 48.6%, respectively. Based on the 3 D contour maps, five excellent ASTDs agonists were designed, which need to be further verified by biomedical experiments.展开更多
A facile one-pot synthesis of 3,4,5-substituted furan-2（5H）-one derivatives from a three-component reaction of aniline derivatives, dialkylacetylenedicarboxylates and aromatic aldehydes under mild conditions using t...A facile one-pot synthesis of 3,4,5-substituted furan-2（5H）-one derivatives from a three-component reaction of aniline derivatives, dialkylacetylenedicarboxylates and aromatic aldehydes under mild conditions using tetra-n-butylammonium bisulfate as a catalyst has been developed.展开更多
The ruthenium-catalyzed intermolecular cascade cyclization of aromatic acids with aromatic aldehydes, which involves the direct insertion of C–H bond into a polar C=O bond and the successive intramolecular nucleophil...The ruthenium-catalyzed intermolecular cascade cyclization of aromatic acids with aromatic aldehydes, which involves the direct insertion of C–H bond into a polar C=O bond and the successive intramolecular nucleophilic substitution, was developed for the synthesis of 3-substituted phthalides in good to excellent yields. This one-pot procedure characterizes in a short reaction time, the cheaper Ru(II) as a catalyst, readily available acids and aldehydes as starting materials, and water as the only theoretical by-product.These merits make the protocol an efficient and cost-effective route for the synthesis of 3-substituted phthalides.展开更多
基金supported by the National Natural Science Foundation of China (21676292,21075138)special fund of State Key Laboratory of Structure Chemistry (2016028)。
文摘A three-dimensional quantitative structure-activity relationship(3 D-QSAR) study was conducted to analyze the A1 AR density(Bmax) of 56 3-aroyl-5-substituted thiophene derivatives(ASTDs) in human A1 Chinese hamster ovary(hA1 CHO) membranes by the comparative molecular field analysis(CoMFA) method. A training set of 45 compounds was used to establish the predictive model, which was verified by the test set of 17 compounds containing template molecule and 5 newly designed molecules. The cross-validation(R2 cv) and non-cross-validation(R2) coefficients of the training set were 0.655 and 0.959, respectively. The model was used to predict the activities of the compounds of the training and test sets, and the results indicated that the models had strong stability and good prediction ability. According to model analysis, the contribution of steric and electrostatic fields was 51.4% and 48.6%, respectively. Based on the 3 D contour maps, five excellent ASTDs agonists were designed, which need to be further verified by biomedical experiments.
基金fnancial support from the Research Council of the University of Sistan and Baluchestan
文摘A facile one-pot synthesis of 3,4,5-substituted furan-2（5H）-one derivatives from a three-component reaction of aniline derivatives, dialkylacetylenedicarboxylates and aromatic aldehydes under mild conditions using tetra-n-butylammonium bisulfate as a catalyst has been developed.
基金supported by the National Science Foundation of China (21572122, 21376146)Shaanxi Innovative Team of Key Science and Technology (2013KCT-17)the Fundamental Research Funds for the Central Universities (GK201703019, GK 201601005)
文摘The ruthenium-catalyzed intermolecular cascade cyclization of aromatic acids with aromatic aldehydes, which involves the direct insertion of C–H bond into a polar C=O bond and the successive intramolecular nucleophilic substitution, was developed for the synthesis of 3-substituted phthalides in good to excellent yields. This one-pot procedure characterizes in a short reaction time, the cheaper Ru(II) as a catalyst, readily available acids and aldehydes as starting materials, and water as the only theoretical by-product.These merits make the protocol an efficient and cost-effective route for the synthesis of 3-substituted phthalides.
