QSAR Study of Thieno [2,3-d] Pyrimidine as a Promising Scaffold Using HQSAR,CoMFA and CoMSIA

In this study, Co MFA, Co MSIA and HQSAR techniques were used to study the important characteristic activities of thieno [2,3-d] pyrimidine derivatives for effective antitumor activity. The q~2 value of cross validation of CoMFA model was 0.621, and r~2 value of non-cross validation was 0.959. The best cross validation q~2 value of CoMSIA model was 0.522, while the r~2 value of non-cross validation was 0.961. The most effective HQSAR model was obtained by taking atoms and bonds as fragments: the q~2 value of cross validation is 0.535, the r~2 value of non-cross validation is 0.871, the standard error of prediction is 0.488, and the optimal hologram length is 199. The statistical parameters from the model show that the data fit well and have high prediction ability. In addition, molecular docking is used to study the binding requirements between ligands and receptor proteins, including several hydrogen bonds between thieno [2,3-d] pyrimidine and active site residues. The results obtained from these QSAR modeling studies can be used to design promising anticancer drugs.     

C120CH2的电子结构和光谱的理论研究

用ＩＮＤＯ系列方法对双笼亚甲基化合物Ｃ１２０ＣＨ２进行了理论研究：Ｃ１２０ＣＨ２的形成缓解了Ｃ６０ＣＨ２中亚甲基处三元环的角张力,从而较稳定,两碳笼的直接键连使两笼间有较弱的相互作用,Ｃ１２０ＣＨ２的电子光谱与母体Ｃ６０及其单加成产物相似。     

Ramberg-B(a)cklund反应在功能有机分子合成中的应用

碳碳双键广泛地存在于功能有机分子中,其构筑在合成化学中具有极其重要的意义.Ramberg-B(a)cklund反应是构筑碳碳双键的重要方法之一,其关键步骤是砜在碱性条件下进行1,3-消除,得到环状砜,然后重排除去SO2形成双键.该方法具有良好的立体选择性,底物在不同的反应条件下得到不同构型的产物,因而可以应用于合成许多功能有机分子,具有很好的应用前景.结合自己的研究工作对Ramberg-B(a)cklund反应在功能有机分子合成中的应用进行了较为系统的总结,也对Ramberg-B(a)cklund反应的拓展进行了简要介绍.     

Synthesis, Structure and Characterization of Manganese（ Ⅱ ） Coordination Polymer with Camphoric Acid and 1, 10-Phenanthroline

IntroductionThe syntheses of metal-organic coordination poly-mers have been attracting increasing attention owing tothe potential applications of their functional materials incatalysis,non-linear optics,magnetism sensors andmolecular recognition[1—7].Coordination polymers crys-tallized from polyaromatic acids and metal-ions are ofgreat interest for their polymeric structures and porousproperties[8—12].Their network topologies based on mo-lecular building blocks are usually controlled and mod…     

利用BCR改进法和Tessier修正法提取不同类型土壤中Cu、Zn、Fe、Mn的对比研究

连续提取法作为一种重要的化学分析方法,是土壤中重金属元素形态分析的主要环节,但同一种提取法对于不同的土壤类型及同类土壤中不同重金属形态的提取效果差异很大.该文采用改进的连续提取法对山东省常见的褐土、棕壤和潮土3种土壤分别进行实验并对重金属进行测定.分析结果显示土壤中4种重金属含量大小依次为:Fe＞Mn＞Zn＞Cu,重金属元素形态以残渣态为主,水溶态含量较低;不同土壤类型中重金属含量大小依次为:褐土＞潮土＞棕壤.同时对BCR改进法和Tessier修正法进行了对比和探讨.     

Synthesis of LiMn2O4 Nano-wires via Flux Method and Their Usage as Cathode Material for Lithium Ion Batteries

LiMn₂O₄ nano-wires with ideal size distribution were readily synthesized by flux method. Samples prepared conventionally were used as the comparison references to investigate the effect of flux. The structural, morphological and electrochemical properties of nano-sized materials were examined by powder X-ray diffraction(XRD) analysis, scanning electron microscopy(SEM) and charge-discharge cycling analysis. Results from galvanostatic charge-discharge analysis show that the samples prepared at 700℃ via flux method(FM-700) afford the highest initial discharge capacity of 125.5 mA·h/g between 3.0 to 4.3 V at a rate of 0.2 C. After 50 cycles, a cycling retention of 89.6% is evident. Overall, the LiMn₂O₄ nano-wires developed in this work seem to be promising cathode materials for lithium ion batteries suitable to different energy-saving settings.     

幼儿反复呼吸道感染与头发中微量元素含量关系研究

报道了2886名正常儿童与718例反复呼吸道感染儿童头发中微量元素含量对比研究结果。研究表明,患儿的身高、体重和发Zn明显低于正常儿童,而发Cu、Ca、Pb则明显高于正常和童。因子提取分析显示,Zn和Pb在儿童反复呼吸道感染发病中起非常重要的作用。患反复呼吸道感染儿童约占儿童总数的20％左右。     

凝胶渗透色谱结合气相色谱-负化学源质谱法分析鱼肉及鱼油中的多溴联苯醚和得克隆阻燃剂

建立了凝胶渗透色谱(GPC)结合气相色谱-负化学源质谱(GC-NCI/MS)检测鱼肉及鱼油中8种多溴联苯醚(PBDEs)同系物及2种得克隆阻燃剂(DP)的分析方法。试样中加入内标物BDE-77和13C12-BDE-209后进行索氏提取,提取液经自动GPC系统除脂,多层硅胶层析柱净化后,在15 m长的毛细管气相色谱柱上分离,NCI/MS以选择离子监测方式检测目标化合物。以鱼肉样品为基质,当PBDEs的加标水平为0.2 ng/g和2 ng/g、BDE-209和DP的加标水平相应提高10倍时,其平均加标回收率为71.1%～121.4%,相对标准偏差为2.96%～13.31%(n=5);以信噪比(S/N)为3计算方法的检出限(LOD)为2.2～39.8 ng/kg。用该方法检测市售鱼肉及鱼油样品,其中多溴联苯醚总含量为2.18～15.93 ng/g,以BDE-209、BDE-47为主,两种DP均未检出。该方法准确、灵敏度高,能够满足富含脂质的动物性样品中痕量DP和PBDEs残留的分析要求。     

边疆的“地方”格局与“世界”意义—四十年来中国边疆对外开放的理路与目标

改革开放以来,中国陆地边疆省区的对外开放经历了三个阶段：最初,边疆省区的对外开放呈现出“对内开放”的形态,边疆省区远离沿海的地理劣势被无限放大,本土知识社会精英对边疆对外开放的历史地位进行反思,提出“双向发展”的理论观点;随后,中央政府发布了沿边开放战略,边疆省区地方政府和社会知识精英充分认识到本地区在对外开放中的优势,从理论和实践两个层面验证边疆已由对外开放的“袋底”变为“袋口”;进入新时代,边疆省区在推动地方经济社会发展之外,还服务于周边外交。四十年间,边疆作为中国的“地方”,“发展”一直是边疆对外开放的基本目标。进入新时代,作为中国与“世界”联系的前沿,边疆对外开放已被赋予构筑“人类命运共同体”的崇高使命。     

中间嵌段为亲水性的BAB型三嵌段共聚物水溶液中初级聚集体的二次聚集行为研究

采用TEM和AFM研究了PS(聚苯乙烯)₄₃-b-PEO(聚氧乙烯)₄₅-b-PS₄₃和PS₃₉-b-P4VP(聚4-乙烯基吡啶)₉₈-b-PS₃₉三嵌段共聚物在水介质中的球形胶束、囊泡和蠕虫状胶束之间的二次聚集行为.实验发现,初级聚集体的二次聚集具有不同的复杂程度.对称性的初级聚集体,如球形胶束和囊泡,其二次聚集表现出球形对称性;而非对称性初级聚集体(如蠕虫状胶束)二次聚集开始倾向于非对称性.BAB型的嵌段设计有利于初级聚集体的二次聚集发生.