2-(N'-乙基咔唑-3'-烯基)-8-羟基喹啉的合成及理论研究

设计合成了2-(N'-乙基咔唑-3'-烯基)-8-羟基喹啉. 以UV-Vis, ¹H NMR, FT-IR, 元素分析和MS进行了结构表征, 并测定了产物的光致发光(PL)性质. 运用Gaussian98量子化学程序包, 采用B3LYP密度泛函(DFT)的方法, 在6-31G(d,p)水平上对分子的几何构型进行结构优化; 预测目标产物的振动光谱, 结果表明与实验值相符.     

NH_2基态和激发态的SAC－CI和量子拓扑方法研究

ＮＨ_２基态和激发态的ＳＡＣ－ＣＩ和量子拓扑方法研究郑世钧，蔡新华，宋天乐，孟令鹏，中迁博，波田雅彦（河北师范学院化学系，石家庄，０５００９１）（京都大学工程学院京都，日本）关键词ＳＡＣ－ＣＩ方法，激发态，电子密度，拓扑分析用量子拓扑学方法研究激发态...     

荧光探针法研究PEO-PPO嵌段共聚物胶束的特性

利用十六烷基罗丹明Ｂ作为主要荧光探针，研究了水溶性嵌段共聚物Ｐｌｕｒｏｎｉｃ Ｆ－６８在水溶液中的胶束化行为，研究表明，Ｐｌｕｒｏｎｉｃ－Ｆ－６８形成胶束的监界胶束浓度与温度有极大关系，随温度的升高，其ＣＭＣ值急剧下降，并且温度对胶束的性质也有很大，影响温度升高可导致胶束的微观粘度增大，表现出很强的负粘－温效应，并发现引起这种负粘－温效应的主要原因是Ｐｌｕｒｏｎｉｃ Ｆ－６８分子中聚环氧乙烷（ＰＥ     

A New 4.0-Generation Dendrimer Phosphorescence Labeling Reagent and Its Application to Determination of Trace Alkaline Phosphatase by Affinity Adsorption Solid Substrate-room Temperature Phosphorimetry

A Triton X-100-4.0G-D （4.0G-D refers to a 4.0-generation dendrimer） was brought forward as a new phosphorescence labeling reagent. Two types of specific affinity adsorption （AA） reactions （direct method and sandwich method） were carried out between the labeling product of Triton X-100-4：0G-D-Wheat germ agglutinin （WGA） and alkaline phosphatase （ALP）, the product of AA reaction preserved the good characteristics of room temperature phosphorescence （RTP） of 4.0G-D and △Ip of the product was proportional to the content of ALP. According to the fact stated above, a new method for the determination of trace ALP by affinity adsorption solid substrate-room temperature phosphorimetry （AA-SS-RTP） was established on the basis of WGA labeled with the Triton X-100-4.0G-D. The detection limits were 0.20 ag·spot^-1 （corresponding concentration： 5.0×10^-16 g·mL^-1, namely 5.0×10^-18 mol·L^-1） for a direct method and 0.14 ag·spot^-1 （corresponding concentration： 3.5×10^-16 g·mL^-1, namely 3.5×10^-18 mol·L^-1） for a sandwich method, respectively. For their high sensitivity, good repeatability and high accuracy, the direct method and sandwich method have been successfully appfied to determine the content of ALP in human serum, and the results were coincided with the clinical detection results of the enzyme-linked immunosorbent assay method by the Zhangzhou Hospital of Traditional Chinese Medicine. Meanwhile, the mechanism for the determination of trace ALP by AA-SS-RTP was discussed.     

熔融反应合成2,2′-联吡啶桥联二（4,4′-联吡啶）类哑铃型化合物

无溶剂反应;联吡啶;固相熔融;哑铃型化合物     

Metal-Free,Visible-Light-Induced Selective C−C Bond Cleavage of Cycloalkanones with Molecular Oxygen

A metal-free, visible-light-induced oxidative C−C bond cleavage of cycloketones with molecular oxygen is described. Cooperative Brønsted-acid catalysis and photocatalysis enabled selective C−C bond cleavage of cycloketones to generate an array of γ-, δ- and ϵ-keto esters under very mild conditions. Mechanistic studies indicate that singlet molecular oxygen (¹O₂) is responsible for this transformation.     

三个稀土-主族三金属Ln(III)-Sr(II)-K(I)配合物的结构与发光性质

用2,4,6-吡啶三甲酸和稀土钐、镝或钆的高氯酸盐溶液、碳酸锶、碳酸钾在180℃水热条件下进行反应,制备出3个含有3种金属离子的配位聚合物[LnSrK（ptc）₂（H₂O）]_n（Ln=Sm（1）、Dy（2）、Gd（3）,H₃ptc=2,4,6-吡啶三甲酸）。X射线单晶衍射分析表明三者具有相同的结构,属三斜晶系,P1空间群。配合物中配体2,4,6-吡啶三甲酸根以2种不同的配位方式与3种金属离子配位,一种方式中连接了7个金属离子,另一种方式中连接了8个金属离子。Ln（Ⅲ）为八配位,与羧基上的6个氧原子和2个吡啶环上的2个氮原子配位;Sr（Ⅱ）也是八配位,配位原子均为氧原子;K（I）与5个氧原子配位。荧光发射光谱表明,钐和镝的配合物在紫外光激发下均发射Sm（Ⅲ）和Dy（Ⅲ）两种离子的特征荧光,钆的配合物在紫外光激发下由于发生荷移跃迁而发射绿色荧光。     

掺Ti球磨NaH/Al复合物的微结构和储氢特性

本文采用机械球磨法制备了(NaH/Al)+x(摩尔分数, %)Ti(x=0, 4, 6, 10)复合物, 研究了不同球磨气氛和Ti催化剂含量对其微结构和储氢性能的影响, 使球磨(NaH/Al)体系储氢的容量达到质量分数为4.01%.     

Visible-light-driven palladium-catalyzed Dowd–Beckwith ring expansion/C–C bond formation cascade

A visible-light-induced palladium-catalyzed Dowd–Beckwith ring expansion/C–C bond formation cascade is described. A range of six to nine-membered β-alkenylated cyclic ketones possessing a quaternary carbon center were accessed under mild conditions. Besides styrenes, the electron-rich alkenes such as silyl enol ethers and enamides were also compatible, providing the desired β-alkylated cyclic ketones in moderate to good yields.

An intermolecular Dowd–Beckwith ring expansion/C–C bond formation is achieved through light-induced palladium catalysis. Not only styrenes but also the electron-rich alkenes such as silyl enol ethers and enamides were also compatible in this reaction.     

基于药效团模型的DHODH抑制剂构效关系研究

利用药效团模型研究二氢乳清酸脱氢酶(Dihydroorotate dehydrogenase,DHODH)抑制剂的构效关系,为DHODH抑制剂的虚拟筛选提供新的方法.以31个具有DHODH抑制活性的化合物为训练集化合物,半数抑制浓度(IC50)范围为7~63000 nmol/L,利用Catalyst/HypoGen算法构建DHODH抑制剂药效团模型,通过对训练集化合物多个构象进行叠合,提取药效团特征及三维空间限制构建药效团模型.利用基于CatScramble的交叉验证方法及评价模型对已知活性化合物的活性预测能力,确定较优药效团模型.模型包含1个氢键受体、3个疏水中心,表征了受体配体相互作用时可能发生的氢键相互作用、疏水相互作用和π-π相互作用,4个药效特征在三维空间的排列概括了DHODH抑制剂产生活性的结构特点.所得较优模型对训练集化合物及测试集化合物的计算活性值与实验活性值的相关系数分别为0.8405和0.8788.利用药效团模型对来源于微生物的系列化合物进行虚拟筛选,筛选出59个预测活性较好的化合物,可作为进一步药物研发的候选化合物.