微波及超声波辅助合成新型苯环5位Schiff碱取代苯磺酰脲类化合物及除草活性研究

应用微波及超声波等方法辅助,合成了8个新型Schiff碱取代的磺酰胺,进而合成出了16个新型磺酰脲化合物.经1HNMR,MS及元素分析确证了结构,经油菜平皿法和盆栽法测试了16个磺酰脲化合物的除草活性.结果表明,含有Schiff碱取代基的磺酰脲类化合物对双子叶杂草仍然能保持较好的除草活性.     

单羰基姜黄素衍生物的合成、晶体结构、体外抗菌及抗肿瘤活性研究

以姜黄素为先导化合物合成了两个对称的单羰基姜黄素类似物和五个查尔酮类单羰基姜黄素类似物,结构经IR,1HNMR及ESI-MS确认,用11种临床常用耐药株对其进行了体外抗菌活性筛选,同时采用MTT法测定了它们对3种人体肿瘤细胞株的细胞毒活性.其中化合物A5的体外抗肿瘤活性与姜黄素相当,并且A5对部分临床耐药菌也有一定的抑菌活性.通过单晶培养得到了A5的晶体结构,经测定表明其结构属于正交晶系,空间群Fdd2.晶胞参数a=26.085(3),b=28.248(3),c=7.9615(9),α=90.00°,β=90.00°,γ=90.00°,V=5866.4(12)3,Z=16,DX=1.288Mg/m3,μ=0.09mm-1,F(000)=324,最终偏离因子R=0.047,wR=0.112.     

新型3-(α-羟基吲哚亚甲基)吡咯烷-2,4-二酮衍生物的合成与除草活性研究

为了进一步研究3-羟亚甲基吡咯烷-2,4-二酮类化合物构效关系,以期发现高活性化合物,利用生物等排原理引入具有芳香性的吲哚环,合成了22个未见文献报道的新型3-羟亚甲基吡咯烷-2,4-二酮衍生物,其结构均经过1HNMR和元素分析确证.初步生物活性测试结果表明,这些化合物均具有一定的除草活性.初步的构效关系研究表明,该类吡咯烷-2,4-二酮类化合物的除草活性与平面A和B的相对构型有关.     

Synthesis, Crystal Structure and Biological Activity of a Planar Copper Complex Derived from S-benzyldithiocarbazate

A planar transition metal complex Cu(L)2 (L = (E)-benzyl-2-(4-nitrobenzylidene)-hydrazinecarbodithioate) has been prepared and determined by X-ray single-crystal diffraction. The crystal belongs to the monoclinic system,space group P21/c with a = 6.7101(11),b = 16.952(3),c = 13.962(3) ,β = 92.458(4)°,V = 1586.7(5) 3,Z = 4,Mr = 724.33,Dc = 1.516 g·m-3,μ = 0.998 mm-1,F(000) = 742,S = 1.021,R = 0.0634 and wR = 0.1077 for 813 observed reflections with Ⅰ 2σ(Ⅰ) and 205 parameters. In the molecular structure of the title complex,the copper atom exhibits a slightly distorted square-planar geometry in which the basal plane is defined by two N and two S atoms from two bidentate ligands. The complex was evaluated for its antitumor activity against two kinds of cell lines (MKN45 and HepG2) by MTT method. The preliminary bioassay indicates that the complex exhibits weak antitumor activity.     

Comparison of Mechanisms of N-Nitrosation and N-Nitration of Ammonia and Dimethylamine by Reactive Nitrogen Oxygen Species: A Theoretical Study

Reactive nitrogen oxygen species(RNOS) implicate damage in biological systems,especially leading to inflammation,neurodegenerative and cardiovascular diseases,and cancer by altering the functions of biomolecules through the N-nitrosation and N-nitration reactions.The mechanisms of N-nitrosation and N-nitration reactions of ammonia and dimethylamine by RNOS,i.e.,N2O3,N2O4,N2O5 and ONOOH,were investigated at the CBS-QB3 level of theory.The computational results indicate that the N-nitrosation reaction prefers a concerted mechanism,in which a H-abstraction and ON-addition occur simultaneously,whereas a stepwise mechanism(also called a free radical mechanism) is more favorable for most nitrating agents in the N-nitration reaction,where NO2 first abstracts a hydrogen atom from the nitrogen of amines and then the induced intermediate reacts with NO2 once more to form the nitration products.However,the concerted pathway is still a feasible process for some nitrating agents such as N2O5.In addition,the relationship between the structures of different RNOS and their nitrosating or nitrating abilities was also investigated.     

Synthesis and Crystal Structure of 2,4-Diiodo-6-[(2-morpholin-4-yl-ethylimino)-methyl]-phenol-copper(Ⅱ)

2,4-Diiodo-6-[(2-morpholin-4-yl-ethylimino)-methyl]-phenol-copper(Ⅱ) has been designed and synthesized.The structure was determined by UV,IR and single-crystal X-ray study.The title complex crystallizes in the triclinic system,space group P1 with a=6.6090(13),b=10.377(2),c=12.550(3),α=113.29(3),β=93.84(3),γ=98.31(3)°,V=774.9(3)3,Dc=2.215g/cm3,C26H30CuO4N4I4,Mr=1033.68,F(000)=487,μ=4.726 mm-1,Z=1,the final R=0.0563 and wR=0.1475 for 2101 observed reflections(I2σ(I)).The central copper(Ⅱ) is four-coordinated by two nitrogen atoms and two oxygen atoms from two 3,5-diiodosalicylaldehyde-2-morpholinoethylamine Schiff bases.The complex is linked into a column by π-π stacking interaction.The complex was assayed for antibacterial activities against three Gram positive bacterial strains(B.subtilis,S.aureus and S.faecalis) and three Gram negative bacterial strains(E.coli,P.aeruginosa and E.cloacae) by MTT method.Fortunately,the title complex shows potent antibacterial activity against these six bacterial strains.     

Photocatalytic Activities for Water Splitting of RuO_2-loaded MGa_2O_4（M=Zn,Ni） with d~（10） Configuration

MGa2O4(M=Zn,Ni) rods with similar crystallinity and BET surface area were prepared via a facile template-engaged reaction.The photocatalytic activities for water splitting of RuO2-loaded MGa2O4(M=Zn,Ni) were investigated under high-pressure Hg lamp.RuO2-loaded ZnGa2O4 catalyst exhibited much higher photocatalytic activity than RuO2-loaded NiGa2O4.Factors affecting the photocatalytic activities of RuO2-loaded MGa2O4(M=Zn,Ni) were discussed.It was suggested that the electronic structure of oxide semiconductor was a predominant factor of the photocatalytic behavior for RuO2-loaded MGa2O4(M=Zn,Ni).     

联苯并咪唑化合物的合成、表征与抗癌活性

以联苯四胺、芳香醛为原料,DMF为溶剂,KI为催化剂,在空气存在下回流反应,合成了6种新的联苯并咪唑化合物,产率较高(58.4%～98.0%),其结构用IR、1HNMR、13CNMR、MS、元素分析等测试技术进行了表征。适宜的合成条件是:反应温度150℃,反应时间12h。初步测试表明,目标化合物对培养人肝癌Bel-7402细胞生长有一定抑制活性。     

苯并呋喃并香豆素的合成及其钙拮抗活性初步研究

１引言香豆素是一类具有重要生理活性的天然产物,具抗凝血、抗肿瘤、抗病毒等多种活性,最近又发现某些香豆素化合物具有钙桔抗活性［‘,’］。目前对此类物质钙站抗活性的研究国内外还开展较少。我们设计合成了一系列苯并吠哺并香豆素化合物,选取其中三个（;、Ｄ。、Ｄ３）＄０一个简单二羟基香豆素（Ｃ。）经放射性‘’Ｃａ跨膜流动技术测定,表明其对电压依赖性钙离于通道（ＰＤＣ）均有较显著阻滞作用（见表１）。其中Ｄ。未见文献报道,其结构经ＮＭＲ、ＩＲ、ＭＳ确证。已知物Ｄ;、Ｄ。和Ｃ。的钙通道阻滞活性尚未见其它文献报道…     

分子轨道图形理论的应用--Ⅺ.估算π-键级及判定偶AH反应相对活性的分子矩方法

提出了估算局部分子矩的树图方法 ,用此及分子轨道图形理论中的π_电子能量的分子矩表示公式 ,得到估算π 键级的拓扑方法 ,进而又获得用分子矩判定偶AH分子相对反应活性点的公式 .