The crystal structure of the title compound ((C 6H 5CONC 6H 4S) 2, M r =229) has been determined by X ray diffraction analysis. The crystal belongs to triclinic space group P 1 with cell parameters: a=...The crystal structure of the title compound ((C 6H 5CONC 6H 4S) 2, M r =229) has been determined by X ray diffraction analysis. The crystal belongs to triclinic space group P 1 with cell parameters: a=7.957(4), b=11.570(7), c=12 335(6), α=76.68(4), β=81.48(4), γ=87.26(4)°, V=1092.9 3, Z=2, D c =1 39g/cm 3, F(000)=476, μ (Mo Kα )=2.7mm -1 . The final R factor is 0.0373 for 3764 observed reflections. The result of X ray diffraction analysis indicates that all of these single bond lengths are obviously shorter than that of standard single bond. Those atoms might take part in a conjugate system. The electrons for sp 3 hybridized S(1) and S(2) move toward two sides and the densities of electronic cloud among them are reduced and can be easily broken. The obtained results can explain the reaction mechanism of the title compound.展开更多
A new program ACSBAIA (Active Conformation Search Based on Active and Inactive Analogues ) for determination of the active conformations was developed based on the rationales that specific functional groups of active ...A new program ACSBAIA (Active Conformation Search Based on Active and Inactive Analogues ) for determination of the active conformations was developed based on the rationales that specific functional groups of active analogues could reach and interact with the active site of target receptor by means of the change of conformations, but that of inactive analogues could not interact with theactive site owing to conformational restriction. The program consisted of 4 sub-programs: conformation sampling system, active conformation constraint system, inactive conformation exclusion system, and activity prediction system. Pharmacophoric conformation of allylamine antimycotics was studied by this method. Activities of 2 analogues were predicted and tested. The results suggested that the method was scientific and practical. The application of this method was not restricted by the three-dimensional structural knowledge of target receptor. In the absence of structural information about the receptor, the method was particularly applicable.展开更多
Tripodal 1,3,5-tris（phenoxymethyl）-2,4,6-triethylbenzene analogues have been synthesized and structurally characterized by IR, 1H NMR and 13C NMR spectroscopy and HRMS, and additionally, the single crystal structure...Tripodal 1,3,5-tris（phenoxymethyl）-2,4,6-triethylbenzene analogues have been synthesized and structurally characterized by IR, 1H NMR and 13C NMR spectroscopy and HRMS, and additionally, the single crystal structures of compounds bearing ortho- （7）, meta- （9） and para-hydroxymethyl （11） functions have been determined by X-ray diffraction analysis. The structural study revealed that compounds 7, 9, and II do not adopt the expected 1,3,5-alternate conformation in the solid state. The packing diagrams of compounds 7, 9, and 11 revealed that six hydrophilic hydroxymethyl groups from six individual molecules （7, 9 and 11） were arranged in close contact via intermolecular hydrogen-bond interactions. For compounds 7 and 9, the six hydroxyl groups formed a distorted hexagonal ring; however, formation of such a hexagonal ring was not clear in the case of compound 11. Compounds 9 and 11 were found to form hydrophobic cavities via intermolecular hydrogen-bond interactions in the solid state, and the cavities were occupied by two ethyl groups from the two cavity-forming molecules.展开更多
文摘The crystal structure of the title compound ((C 6H 5CONC 6H 4S) 2, M r =229) has been determined by X ray diffraction analysis. The crystal belongs to triclinic space group P 1 with cell parameters: a=7.957(4), b=11.570(7), c=12 335(6), α=76.68(4), β=81.48(4), γ=87.26(4)°, V=1092.9 3, Z=2, D c =1 39g/cm 3, F(000)=476, μ (Mo Kα )=2.7mm -1 . The final R factor is 0.0373 for 3764 observed reflections. The result of X ray diffraction analysis indicates that all of these single bond lengths are obviously shorter than that of standard single bond. Those atoms might take part in a conjugate system. The electrons for sp 3 hybridized S(1) and S(2) move toward two sides and the densities of electronic cloud among them are reduced and can be easily broken. The obtained results can explain the reaction mechanism of the title compound.
基金Project supported by the National Natural Science Foundation of China (Grants Nos. 39770876 and 39470830)Ninth Five-Year-Plan Key Research Project of PLA, China.
文摘A new program ACSBAIA (Active Conformation Search Based on Active and Inactive Analogues ) for determination of the active conformations was developed based on the rationales that specific functional groups of active analogues could reach and interact with the active site of target receptor by means of the change of conformations, but that of inactive analogues could not interact with theactive site owing to conformational restriction. The program consisted of 4 sub-programs: conformation sampling system, active conformation constraint system, inactive conformation exclusion system, and activity prediction system. Pharmacophoric conformation of allylamine antimycotics was studied by this method. Activities of 2 analogues were predicted and tested. The results suggested that the method was scientific and practical. The application of this method was not restricted by the three-dimensional structural knowledge of target receptor. In the absence of structural information about the receptor, the method was particularly applicable.
文摘Tripodal 1,3,5-tris（phenoxymethyl）-2,4,6-triethylbenzene analogues have been synthesized and structurally characterized by IR, 1H NMR and 13C NMR spectroscopy and HRMS, and additionally, the single crystal structures of compounds bearing ortho- （7）, meta- （9） and para-hydroxymethyl （11） functions have been determined by X-ray diffraction analysis. The structural study revealed that compounds 7, 9, and II do not adopt the expected 1,3,5-alternate conformation in the solid state. The packing diagrams of compounds 7, 9, and 11 revealed that six hydrophilic hydroxymethyl groups from six individual molecules （7, 9 and 11） were arranged in close contact via intermolecular hydrogen-bond interactions. For compounds 7 and 9, the six hydroxyl groups formed a distorted hexagonal ring; however, formation of such a hexagonal ring was not clear in the case of compound 11. Compounds 9 and 11 were found to form hydrophobic cavities via intermolecular hydrogen-bond interactions in the solid state, and the cavities were occupied by two ethyl groups from the two cavity-forming molecules.
