离子性指数、极化效应指数烷烃^13C NMR化学位移的 关系研究

定义了烷烃分子中碳原子的离子性指数(INI)，用离子性指数(INI)、极化效应指数(PEI)及N^i~H(i=αβΥ)结构信息参数研究了烷烃的^13CNMR化学位移模型，结果表明，烷烃^13CNMR化学位移(CS)可用下式来定量描述：CS=194.6156-37.7394(INI)+98.6505(ΣPEI)+27.1630(INI/ΣPEI)-652.9106(ΣPEI/INI)+0.7735N^α~H+2.2468N^β~H-0.1742N^γ~H。用上式估算了304个碳原子的化学位移，平均绝对误差仅为0.77δ，标准差0.9860δ，预测值与实验值非常吻合。     

Hydrothermal Synthesis and Structural Characterization of a Novel Organic—Inorganic Hybrid Compound {[Cu（2,2′—bpy）2]2—Mo8O26}

A novel organic-inorganic hybrid compound {[Cu(2,2′-bpy)2]2Mo8O26} has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. The compound crystallizes in the orthorhombic space group, Pna21,with a=2.4164(5),b=1.8281(4),c=1.1877(2)nm,V=5.247(2)nm^3,Z=4,and final R1=0.0331,wR2=0.0727.The structure consists of discrete {[Cu(2,2′-bpy)2]2Mo8O26} clusters,constructed from a β-octamolybdate subunit[Mo8O26]^4- covalently bonded to two [Cu(2,2′-bpy)2]^2 coordination complex cations via bridging oxo groups.In addition,the spectroscopic properties and thernal behavior of this compound have been investigated by spectroscopic techniques (UV-vis,IR,Raman and EPR spectra) and TG analysis.     

N′-5-四唑基-N-芳甲酰基硫脲的合成及其生物活性研究(I)

为寻找新的高活性农药 ,根据生物等排原理 ,设计合成了 10种未见文献报道的N′ 5 ( 1H 1,2 ,3 ,4 四唑基 ) N 芳甲酰基硫脲类化合物 .它们的结构经IR ,1HNMR和元素分析确证 .初步的生物活性测定结果表明 ,部分化合物具有优良的除草活性或植物生长调节活性 .     

电化学合成镍配合物的研究

采用金属镍为“牺牲”阳极，首次在无隔膜电解槽中，电化学溶解金属镍一步 制备了纳米NiO前驱体Ni(Oet)2,Ni(Obu)2,Ni(Oet)2(acac)2，Ni(Obu)2(acac)2 [acac为乙酰丙酮基].产物通过红外光谱（FT-IR）、拉曼光谱（Raman spectrum） 进行表征。同时讨论了影响电合成镍醇盐及其配合物的关键因素。实验表明，防止 阳极钝化，温度控制在30-40℃，采用有机胺溴化物为导电盐，可以提高电合成效 率。     

Synthesis, Structure and Biological Activities of Novel Triazole Compounds Containing N,N-Dialkyldithiocarbamate Moiety

Introduction As an important type of fungicides, triazole compounds are highly efficient, low poisonous and inward absorbent.1-3 At present, the studies on triazole derivatives are mainly concentrated on compounds with triazole as the only active group. The report of triazole compounds that contain both triazole group and other active group in a single molecule has rarely been found. Dialkyl-substituted dithiocarbamate salts have also shown interesting biological effects.4 N,N-Dialkyldithio-…     

手性双氨基醇-Et2Zn催化的不对称直接羟醛缩合反应

以1,3-二溴丙酮和(2'S)-(二苯基羟甲基)-四氢吡咯为原料,合成了两种新型手性氨基醇1,3-双[(2'S)-(二苯基羟甲基)-1-四氢吡咯基]丙酮(3)和1,3-双[(2'S)-(二苯基羟甲基)-1-四氢吡咯基]-2-丙醇(4),总产率分别为39%和35%.手性双氨基醇3-/4-Et2Zn可催化未修饰醛、酮的不对称直接羟醛缩合反应,对映体过量最高9%.     

QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor

Selective inhibition of cyclooxygenase-2 (COX-2) might avoid the side effects of current available nonsteroidal antiinflammatory drugs while retaining their therapeutic efficacy. A novel variable selection and modeling method based on prediction is developed to construct the quantitative structure-activity relationships (QSAR) between the molecular electronegativity distance vector (MEDV) based on 13 atomic types and the biological activities of a set of selective cyclooxygenase-2 inhibitory molecules, 3,4-diarylcycloxazolones (DAA) plus indomethacin,naproxen, and celecoxib. Using multiple linear regression, a 5-variable linear model is developed with the calibrated correlation coefficient of 0.9271 and root mean square error of 0.17 in modeling stage and the validated correlation coefficient of 0.9030 and root mean square error of 0.20 in leave-one-out validation step, respectively. To further test the predictive ability of the model, 20 DAA compounds are picked up to construct a training set which is used to build a QSAR model and then the model is employed to predict the biological activities of the balance compounds. The predicted correlation coefficient and root mean square error are 0.9332 and 0.19, respectively.     

3-(四氯化锡)-丙酸甲酯阴离子的合成及晶体结构

在用酯基锡MeO2CCH2CH2SnCl3合成配合物MeO2CCH2CH2SnCl3·(2-OHC6H4CH=NC6H5)时,其配合物的甲苯溶液放置培养单晶时(放置十天以上)会发生分解生成配合物MeO2CCH2CH2SnCl4—·H+。研究了标题化合物的合成反应,用元素分析、IR、NMR对配合物进行了表征,并测定了晶体结构。为正交晶系,空间群为P2cn, a=7.852(2), b=12.236(1), c=16.952(4) ? V=1628.7?, Z=4, Dc=1.79g/cm3, F(000)= 860,m=22.2cm—1(Mo),R=0.0449, Rw=0.0382。标题化合物的空间构型为畸变的八面体构型,中心锡原子的配位数为6。     

含有机配体的活性双过氧钒配合物与组氨酸的相互作用研究

在合成和表征了4种具有较强生物活性双过氧钒配合物K_3[VO(O_2)_2(ox)]· 2H_2O，Na[VO(O_2)_2(bipy)]·5H_2O，K[VO(O_2)_2(phen)]·3H_2O和K_2[VO (O_2)_2(pic)]·2H_2O[分别缩写为pV(ox)，pV(bipy)，pV(phen)和pV(pic)，其中 ox为草酸根，bipy为2,2'-联吡啶，phen为邻菲咯啉，pic为2-羧酸吡啶负离子]的 基础上，利用多种NMR技术和电喷雾质谱（ESI-MS）研究了这4种含有机配体双过氧 钒酸合物与组氨酸（His）在溶液中的相互作用以及反应物浓度、时间、pH等对相 互作用体系的影响。~(51)V NMR跟踪监测的结果表明：双过氧钒配合物pV(ox)和 pV(pic)与His在中性水溶液中存在强配位相互作用，而pV(bipy)和pV(phen)与His 在中性水溶液中无明显作用。我们还利用谱学方法确定了pV(ox)和His相互作用后 所生成产物是pV(ox)分别与His在中性水溶液中无明显作用。我们还利用谱学方法 确定了pV(ox)和His相互作用后所生成产物是pV(ox)分别与His咪唑基上的3-N和1- N配位的一对异构体。