新型锌离子荧光探针(5-(二甲基氨基)-N-(4-(2-(2-喹啉亚甲基)甲酰肼基)苯基)萘-1-磺酰胺)的研究

以丹磺酰胺为荧光基团设计合成了新型Zn²⁺荧光探针DW1(5-(二甲基氨基)-N-(4-(2-(2-喹啉亚甲基)甲酰肼基)苯基)萘-1-磺酰胺)。通过紫外光谱、荧光光谱及电喷雾质谱研究了DW1对Zn²⁺的选择性识别作用。结果表明,DW1与Zn²⁺结合后荧光显著增强,荧光发射光谱由545 nm蓝移至515 nm,量子产率达到0.32,且对Zn²⁺具有较高的选择性,受常见离子的干扰较小。光谱滴定和ESI-MS谱表明DW1与Zn²⁺以1∶1的化学计量数形成配合物,平衡常数K=1.75×10⁴(mol/L)^-1。     

Synthesis of( E ) -5- ( dimethylamino ) -N- ( 4- ( 2- ( quinolin-2-ylmethylene ) -hydrazinecarbonyi ) phenyl ) naphthalene-1-sulfonamide for Detection of Zinc Ion

以丹磺酰胺为荧光基团设计合成了新型Zn2+荧光探针DW1(5-(二甲基氨基)-N-(4-(2-(2-喹啉亚甲基)甲酰肼基)苯基)萘-1-磺酰胺).通过紫外光谱、荧光光谱及电喷雾质谱研究了DW1对Zn2+的选择性识别作用.结果表明,DW1与Zn2+结合后荧光显著增强,荧光发射光谱由545nm蓝移至515nm,量子产率达到0.32,且对Zn2具有较高的选择性,受常见离子的干扰较小.光谱滴定和ESI-MS谱表明DW1与Zn2+以1:1的化学计量数形成配合物,平衡常数K=1.75×104(mol/L)-1.     

Experimental and molecular modeling investigation of (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide

The Schiff base compound (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide has been synthesized and characterized by IR, NMR and Uv-vis spectroscopies, and single-crystal X-ray diffraction technique. In addition, quantum chemical calculations employing density functional theory (DFT) method with the 6–311++G(d,p) basis set were performed to study the molecular, spectroscopic and some electronic structure properties of the title compound, and the results were compared with the experimental findings. There exists a good correlation between experimental and theoretical data. Enol-imine/keto-amine tautomerization mechanism was investigated in the gas phase and in solution phase using the polarizable continuum model (PCM) approximation. The energetic and thermodynamic parameters of the enol-imine?→?keto-amine transfer process show that the single proton exchange is thermodynamically unfavored both in the gas phase and in solution phase. However, the reverse reaction seems to be feasible with a low barrier height and is supported by negative values in enthalpy and free energy changes both in the gas phase and in solution phase. The solvent effect is found to be sizable with increasing polarity of the solvents for the reverse reaction. The predicted nonlinear optical properties of the compound are found to be much greater than those of urea.     

4-[(E)-2-(3, 4-二甲氧基苯基)乙烯基]苯氧基乙酸乙酯的合成及其NMR研究

以对硝基甲苯、3, 4-二甲氧基苯甲醛为起始原料,经过缩合,还原,重氮化水解,亲核取代反应,最终合成了新的化合物4-[(E)-2-(3, 4-二甲氧基苯基)乙烯基]苯氧基乙酸乙酯,用¹H 和¹³C NMR及多种二维核磁共振谱确定了该化合物的结构,完成了¹H 和¹³C NMR的归属,给出了分子中各氢,碳原子的准确化学位移.     

Co(II) Complexes of4-((3-ethoxy-2-hydroxybenzylidene)amino)-N-(thiazol-2-yl)benzenesulphonamide and 4-((pyridin-2-ylmethylene)amino)-N-(thiazol-2-tl)benzenesulfonamide: Synthesis,Fluorescence Properties and Anticancer Activity

Two new Co(II) complexes of 4-((3-ethoxy-2-hydroxybenzylidene)amino)-N-(thiazol-2-yl)benzenesulphonamide and 4-((pyridin-2-ylmethylene)amino)-N-(thiazol-2-yl)benzene sulfonamide were synthesised. The structure of the complexes was identified by elemental analysis, FT-IR, electronic, EI mass, Powder XRD spectra and magnetic moment. The TG and DTA patterns of the complexes were supported the structures. The fluorescence quenching of these complexes with alizarin dye were premeditated and the free energy change (?G_et) for electron transfer process was designed by Rehm-Weller equation. The [Co(L₁-H)₂(H₂O)₂] and [Co(L₂)₂(H₂O)₂].2H₂O were submitted for in vitro cytotoxicity studies in human breast cancer cell line (MCF 7).     

Linear and Nonlinear Optical Properties Of Racemic (±)2-(α-Methylbenzylamino)-5-Nitropyridine Single Crystals

Linear and nonlinear optical properties of racemic (±)2-(α-methylbenzylamino)-5-nitropyridine ((±)MBANP) single crystals have been comprehensively investigated and compared with those of the enantiomorph (–)2-(α-methylbenzylamino)-5-nitropyridine ((–)MBANP) crystals. (±)MBANP crystal exhibits very high chemical and physical stability, but relatively small nonlinear optical coefficients (d₃₁ = 6.8 pm/V, d₃₂ = 4.7 pm/V, d₃₃ = 0.84 pm/V). A comparison between the nonlinear optical coefficients of (±)MBANP and (–)MBANP demonstrates the validity of the oriented-gas model in molecular crystals that neglects all the contributions from intermolecular interaction.     

5-(二甲基氨基)-N-(4-(2-(2-羟基亚苄基)甲酰肼基)苯基)萘-1-磺酰胺的合成及对锌离子识别的光谱性能研究

合成了含有丹磺酰胺荧光团的新型Zn2+荧光探针DH1(5-(二甲基氨基)-N-(4-(2-(2-羟基亚苄基)甲酰肼基)苯基)萘-1-磺酰胺),利用光谱法研究它对锌离子的识别作用。光谱滴定和ESI-MS谱分析表明DH1与Zn2+以1∶1的化学计量数配位。在CH3CN/H2O(φ,9∶1)体系中,DH1与Zn2+结合后荧光显著增强,量子产率高达0.53,荧光检测限达到1.0×10-7 mol.L-1,而其他常见金属离子,如K+,Li+,Na+,Mg2+,Ca2+,Cr3+,Mn2+,Ni 2+,Pb2+,Cu2+,Cd2+,Co2+,Fe2+及Hg2+不引起荧光光谱变化。结果表明,DH1对锌离子识别具有较高的选择性和灵敏度。     

Na3La2(BO3)3:Sm3+的合成及其光谱特性

本文采用固相反应法,合成了一系列掺Sm^3 的Na3La2(BO3)2[Na3(La1-xSmx)2(BO3)3]发光,X－射线粉末衍射数据分析表明它们属于正交晶系,空间群为Amm2,测量了红外光谱,荧光光谱,观察到在599nm,645nm处有较强的荧光发射,并研究了发光强度与Sm^3 离子浓度（x)的关系,确定了Sm^3 离子在Na3La2(BO3)3基质中发光的适宜浓度。     

2-羟基-1-萘醛缩对氨基水杨酸希夫碱的合成、表征及性质

合成2-羟基-1-萘醛对氨基水杨酸新型水杨酸类希夫碱(HL),通过紫外吸收法、红外光谱法、元素分析法、高分辨质谱对其进行结构表征.利用荧光光谱法,采用Stern-Volmer方程、双对数回归曲线模型处理数据,得出不同温度下HL与牛血清白蛋白(BSA)的结合常数、结合位点数和相关热力学参数,所得热力学数据表明HL与BSA结合方式主要为疏水作用.     

Synthesis,in vitro $$\alpha $$-glucosidase inhibitory activity,and in silico study of ( E)-thiosemicarbazones and ( E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives

This study is focused on the identification of thiazole-based inhibitors for the \(\alpha \)-glucosidase enzyme. For that purpose, (E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives were synthesized in two steps and characterized by various spectroscopic techniques. All derivatives and intermediates were evaluated for their in vitro \(\alpha \)-glucosidase inhibitory activity. Thiosemicarbazones 20 and 35, and cyclized thiazole derivatives 2, 5–11, 13, 15, 21–24, 27–31, and 36–37 showed significant inhibitory potential in the range of \(\hbox {IC}_{50}=6.2\pm 0.19\)–\(43.6\pm 0.23~\upmu \hbox {M}\) as compared to standard acarbose (\(\hbox {IC}_{50}=37.7\pm 0.19~\upmu \hbox {M}\)). A molecular modeling study was carried out to understand the binding interactions of compounds with the active site of enzyme.     

溶剂对N-{4-[(反式)-2-(4-硝基苯基)乙烯基]苯基}-N,N-二苯氨基分子双光子吸收特性的影响

在从头计算的基础上,利用两态模型对溶剂对N-{4-[(反式)-2-(4-硝基苯基)乙烯基]苯基}-N,N-二苯氨基分子双光子吸收特性的影响进行了理论研究.计算结果表明,溶剂对该分子的双光子吸收截面影响较大,双光子吸收截面随着溶剂极性的增加而增加.     

Analysis of hydrogen bonding and weak interactions in the crystal structure of (E)-N-(4-ethylphenyl)-2-(4-hydroxybenzylidene)thiosemicarbazone: experimental and theoretical studies

Hydrogen-bonding interactions play an important role in the rational design of crystal systems with desirable architectures. The novel thiosemicarbazone derivative described herein, namely (E)-N-(4-ethylphenyl)-2-(4-hydroxybenzylidene)thiosemicarbazone, C₁₆H₁₇N₃OS, (I), was prepared and characterised by ¹H NMR, IR and single-crystal X-ray crystallography techniques. The compound is arranged in the lattice by O–H···S and N–H···S bonded polymeric ribbons that extend along the crystal b-axis, and the intermolecular N–H···S hydrogen bonds formed R2 2(8) ring motifs. More importantly, C–H···π interaction stabilises the supramolecular structure of (I). Hirshfeld surface and their associated two-dimensional fingerprint plot analyses are presented to illustrate the supramolecular connectivity in the solid state. The result shows that the short H···H contacts is dominated in the total Hirshfeld surface. As well as we report on n→π* interactions in thiosemicarbazone derivatives by using the reduced density gradient function and natural bond orbital analyses. Besides, molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis of the title compound are also investigated by theoretical calculations.     

Synthesis,crystal structure and antimicrobial activity of 2-((2-(4-(1H-1,2,4-triazol-1-yl)phenyl)quinazolin-4-yl)oxy)-N-phenylacetamide derivatives against phytopathogens

Molecular Diversity - A total of eighteen 2-((2-(4-(1H-1,2,4-triazol-1-yl)phenyl)quinazolin-4-yl)oxy)-N-phenylacetamide derivatives were designed and synthesized, via hybrid pharmacophore approach....     

(2R,5S)-N-间氟苄基-2,5-二甲基哌嗪的合成

以(2R,5S)-2,5-二甲基哌嗪为原料,经过成盐,单取代反应,用D-酉石酸对光学异构体的手性拆分,用氢氧化钠游离,最终合成(2R,5S)-N-间氟苄基-2,5-二甲基哌嗪,反应总收率为83％.该物质的合成未见文献报道,目标化合物用1H NMR,IR进行结构表征.     

4-(4-氨基苯基)-3-吗啉酮的合成

4-(4-氨基苯基)-3-吗啉酮是合成利伐沙班的一个重要中间体,以吗啉酮为原料,利用Buchwald-Hartwig偶联反应制得4-苯基-3-吗啉酮,再经硝化,还原三步反应制备4-(4-氨基苯基)-3-吗啉酮。     

(E)-3-(4一羟苯基)-1-(哌啶-1-基)丙-2-烯-1-酮衍生物核磁共振特征与构象分析

设计并合成了一系列(E)-3-(4-羟苯基)-1-(哌啶-1-基)丙-2-烯-1-酮衍生物. 通过一维和二维核磁共振实验完成了¹H和¹³C信号的指认. 通过ROESY、变温实验和分子模拟技术对这类化合物的构象进行了分析.     

1-(2-吡啶偶氮)-2-萘酚薄膜的非线性光学特性研究

运用Ｚ扫描方法研究了１－（２－吡啶偶氮）－２－萘酚薄膜的非线性光学特性。用皮秒脉冲激光测得在５３２ ｎｍ 处、光强较低时χ（３）Ｒ ＝ １．２９×１０－ ９ ｅｓｕ, β＝ ４２ ｃｍ ／ＧＷ; 同时研究了不同光脉冲能量时的非线性吸收特性, 发现其非线性吸收随着光强的增大由反饱和吸收转为饱和吸收