Practical synthesis of 1,4-dioxane derivative of the closo-dodecaborate anion and its ring opening with acetylenic alkoxides

Practical method of synthesis of the 1,4-dioxane derivative of the closo-dodecaborate anion was developed. The cleavage of the dioxonium ring in [B₁₂H₁₁O(CH₂CH₂)₂O]⁻ with acetylenic alcohols gave rise to the preparation of closo-dodecaborate derivatives with terminal acetylene group. These compounds can be introduced into click reactions with phenylazide leading to the corresponding triazoles. The structures of (Bu₄N)[B₁₂H₁₁O(CH₂CH₂)₂O] and (Bu₄N)₂[B₁₂H₁₁(OCH₂CH₂)₂OCH₂CCH] · 0.5HOCH₂CCH were determined by single-crystal X-ray diffraction.     

EHMO和模式识别法研究芬太尼衍生物的构效关系

自Hansch等创立QSAR法以来,药物构效关系的研究已获得较大的进展。本文将模式识别法用于芬太尼衍生物构效关系的研究,将该类药物的分子结构看作与生物活性具有对应关系的表现形式——模式,以药物分子结构中有关取代基的多个量子化学参数为数量化的模式向量成分。将已知生物活性的药物作为模式识别训练点,则所得模式识别分类图反映了该类药物的生物活性与其量子化学结构特征参数间的统计学意义的关系。它既可用来探寻高效药物的结构参数,又能预测新设计药物生物活性的等级或类别。     

Synthesis and Crystal Structure of Metronidazole-derived Compound

A MET-OH derivative,MET-OTs 1,was designed,prepared and structurally charac-terized by single-crystal X-ray diffraction. X-ray structure analysis reveals that 1 crystallizes in the monoclinic system,space group P21/c,with a=16.1178(14),b=7.5473(6),c=13.4161(11),V= 1520.3(2)3,β=111.3210(10)o,Z=4,Dc=1.421 g/cm3 and F(000)=680.     

导数阴极溶出方波伏安法测定卡那霉素注射液含量

研究了汞 卡那霉素络合物的电化学行为 ,并建立了导数阴极溶出方波伏安法测定卡那霉素注射液含量的方法。在 pH 4 .7的HOAc NaOAc缓冲溶液中 ,在约 0 .12 6V (vs.SCE)处出现一个汞 卡那霉素络合物的还原峰 ,卡那霉素的浓度在 0 .0 2～ 1.5mg·ml- 1之间与导数方波伏安图的峰高存在良好的线性关系 ,回归方程ip(10 - 4A) =3.6C(mg·ml- 1) + 0 .4 6 ,相关系数为 0 .992 0。方法简便、灵敏、准确 ,可用于卡那霉素注射液含量测定     

5-氨基-1,3-二氢-1,3-二氧-异吲哚-2-丙酸类衍生物的合成及抗血管生成活性研究

根据RGD序列肽的构效关系, 设计并合成了一系列以5-氨基-1,3-二氢-1,3-二氧-异吲哚-2-丙酸为分子骨架的新化合物. 其中间体和目标物的化学结构经¹H NMR, MS和元素分析确证. 体外初步生物活性筛选结果表明, 目标物在10^－5 mol/L浓度下对bFGF诱导的鸡胚绒毛尿囊膜新生血管生成有显著抑制活性.     

KF－Al2O3催化下3，4－二氢－2H－吡喃[3,2-h]喹啉衍生物的合成

芳醛、8－羟基喹啉与丙二腈或氰乙酸乙酯KF－Al2O3催化下反应生成一系列新 的3，4－二氢－2H－吡喃[3,2-h]喹淋衍生物，产物的结构通过单晶X射线确证。     

配合物1,3-二甲基-2-二茂铁基甲基苯并咪唑的量子化学DFT研究

苯并咪唑及其衍生物具有良好的生物活性和荧光性质[1,2],在DNA拓扑酶抑制剂、HIV逆转录酶的抑制剂、分子探针等领域已有广泛应用,一直以来都是广大学者研究的热点[3]。苯并咪唑类化合物是一类活性很强的内吸型杀菌剂,它的主要作用方式是植物病原的R-微管蛋白结合,破坏R-微管蛋白的功能,抑制真菌的有丝分裂和形态建构。然而,随着使用时间的增加,病菌的抗生越来越强,导致在部分地区失效,给农业生产带来巨大损失。所以迫切需要寻找高效、新型的杀菌剂。近些年来,二茂铁衍生物因其广泛的生物活性,如抗癌、杀菌、杀虫、抗炎及调节植物生长等…     

Photopolymerization induced by a benzophenone derivative photoinitiator

A benzophenone derivative photoinitiator, HBP-TDI-HQ-TDI-HBP （HTCTH）, was synthesized based on 4-hydroxy benzophenone （HBP）, toluene-2,4-diisocyanate （TDI） and hydroquinone （HQ）. HTCTH was a more effective photoinitiator which had longer wavelength absorption in the UV-vis absorption spectra than the low molecular counterpart benzophenone （BP）. It showed that both rate of polymerization （Rp） and final conversion （P） increased with increase of amine and HTCTH concentration in photopolymerization.     

Synthesis and Crystal Structure of N-Phenylbis（ferrocenecarboxyl）imide

The ferrocenyl compound,N-phenylbis(ferrocenecarboxyl)imide (C28H23NO2Fe2,Mr=517.17),was synthesized and structurally characterized by means of X-ray single-crystal dif-fraction. It crystallizes in monoclinic,space group C2/c with a=21.374(14),b=10.430(7),c= 10.741(7) ,β=114.184(8)°,V=2184(2) 3,Z=4,Dc=1.573 g/cm3,F(000)=1064,μ(MoKα)= 1.355 mm–1,T=291(2) K,the final R=0.0548 and wR=0.1437 for 1524 observed reflections with I > 2σ(I). In this compound,the nitrogen atom links two ferrocenyl groups and one phenyl group forming a novel imido derivative.     

具有S…S、S…Cl作用的一维链状有机锡化合物氯代二苄基锡哌啶荒酸酯的合成、表征及晶体结构

The chlorodibenzyltin dithiopiperidylcarbamate was synthesized by the reaction of dibenzyltin dichloride with dithiopiperidylcarbamate and was characterized by elemental analysis， IR and ¹H NMR. The crystal structure was determined by X-ray single crystal diffraction. The crystallographic data are as follows： monoclinic， space group P2₁， a=0.63464(13)nm， b=1.9110(4)nm， c=0.87367(17)nm， β=97.67(3)°， Z=2， V=1.0501(4)nm³，D_c=1.571g·cm^-3， μ=1.546mm^-1， F(000)=500， R=0.0209， wR=0.0381 [I≥ 2σ(I)]. The str- uctures consist of discrete molecules containing five-coordinate tin atoms in a seriously distorted trigonal bipyramidal configuration. The molecules are packed in the unit cell in one-dimensional chain complex through a weak inter-action between the chlorine atom， the sulfur atom and one of the other sulfurs of an adjacent molecule. CCDC： 180034.