CAJ | 학술논문

以水杨醛和5-甲基-4-异噁唑甲酰肼为原料,于中温混合溶剂热体系中合成出标题化合物水杨醛-5-甲基-4-异噁唑甲酰腙[C_(12)H_(11)O_3N_3,3],用单晶X-射线衍射(XRD)、紫外及荧光和热重分析等实验方法对其进行了表征.结果表明,晶体属正交晶系,Pna2_1空间群.晶胞参数:α=1.28783(6)nm,b=1.13108(6)nm,c=0.86535(4)nm,V=1.2605 nm~3,Z=4.标题物3的水溶液在486nm处呈现一强蓝色荧光发射峰,可归属于激发态分子内质子转移电荷发光;同时,标题物3对枯草芽孢杆菌、铜绿脓杆菌、大肠杆菌和金黄色葡萄球菌等都有明显的抑菌活性;分子的静电势图(EPM)再现其具有较强的广谱抗菌活性.
이수양철화5-갑기-4-이오서갑선정위원료,우중온혼합용제열체계중합성출표제화합물수양철-5-갑기-4-이오서갑선종[C_(12)H_(11)O_3N_3,3],용단정X-사선연사(XRD)、자외급형광화열중분석등실험방법대기진행료표정.결과표명,정체속정교정계,Pna2_1공간군.정포삼수:α=1.28783(6)nm,b=1.13108(6)nm,c=0.86535(4)nm,V=1.2605 nm~3,Z=4.표제물3적수용액재486nm처정현일강람색형광발사봉,가귀속우격발태분자내질자전이전하발광;동시,표제물3대고초아포간균、동록농간균、대장간균화금황색포도구균등도유명현적억균활성;분자적정전세도(EPM)재현기구유교강적엄보항균활성.
The title compound was synthesized by the reaction of 5-methylisoxazole-4-carboyl hydrazine with salicylaldehyde in ethanol.The structure and the physiochemical properties of bi-functional isoxazole-acyl hydrazone 3 were characterized by thermogravimetric analysis,UV-Vis spectrum and density functional theory(DFT)calculation.The single crystal structure was determined by X-ray diffraction analysis.The results demonstrate the crystal belongs to orthorhombic,space group Pna2_1 with cell constants:α=1.287 83(6)nm,b=1.131 08(6)nm,c=0.865 35(4)nm,V=1.260 5nm~3,Z=4.The absorption and fluorescence properties of compound 3 in water were investigated in detail,respectively.The results show that the title compound gives rise to a strong blue fluorescence with a peak at 486 nm,which is attributed to excited state intramolecular proton transfer(ESIPT).The biological activities of the title compound were also investigated.The results indicate that this compound has certain antibacterial activity toward Bacillus subtilis,Pseudomonas aeruginosa,Escherichia coli and Staphylococcus aureus.Electrostatic potential map supports its broad-spectrum antibacterial activity.CCDC:730913.