2-氨基-4, 6-二甲基嘧啶与锌盐配合物的制备及生成焓测定

Thepyrimidinesasaclassareknowntopossessextraordinarybiologicalpropertiesthataregenerallydistinguishedqualitativelybytheirapplicationsinpesticide,herbicide,bactericide,andmedicineinter-mediates犤1犦.Asurveyoftheseapplicationsandanum-beroftherelatedvariationsthataredevelopedrecent-ly,suchastheextraordinaryeffectiveherbicideofsulfonylsulfourea,revealsthebroadbiologicalimpor-tancejustbecauseofthewideoccurrenceofpyrimi-dinesringsystemsinthesemolecules犤2犦.Ithasbeenshownthatthemedicineintermediates…     

一个生物相关单一手性二维金属有机鲱骨形分子网格:双-3-氨基-(S)-酪氨酸钴(英文)

0IntroductionAlthoughtheself-assemblyofchiralsupramolec-ularentitiesiscommoninvivo,itremainsdifficulttorationalizedesignandpreparationofchiralartificialself-assemblingsystems犤1犦.Inrecentyears,chiralmet-al-organicsolidshaveattractedmuchattentionandhavebeenofintensecurrentinterestsduetothepo-tentialapplicationsinawidevarietyoffields犤2～4犦.Thechoiceofchiralaminoacidaseffectivemeanstoobtainhomochiralstructureshaveemergedmanyyears.Morerecently,Chinetal.reportedarationallydesignedaminoacidmetal…     

新型3-取代-6-(4-氯苯基)-7-(1H-1,2,4-三唑-1-基)-1',2',4'-三唑[3,4-b]-1",3",4"-噻二嗪衍生物的合成及抗菌活性

通过3-取代-4-氨基-5-巯基-1,2,4-三唑(3a～3m)和2-溴-2-(1H–1,2,4-三唑-1-基)-4′-氯代苯乙酮(2)的缩合反应,合成了13个新型3-取代-6-(4-氯苯基)-7-(1H-1,2,4-三唑-1-基)-1',2',4'-三唑[3,4-b]-1",3",4"-噻二嗪衍生物4a～4m.化合物结构经元素分析,1HNMR,IR和MS进行了表征.抗菌试验表明所合成的化合物对细菌表现出中等程度的抑制活性.     

锐钛相虫蛀状介孔二氧化钛的表征

0IntroductionMesostructuredtitania(TiO2)hasattractedagreatdealofattention,inviewofcontrolleddelivery,catalytic,photocatlytic,orenergyconversionapplica-tions犤1犦.Theuseoftitaniumisopropoxidebis-acetylace-tonateprecursors,combinedwithalkylphosphatean-ionicsurfactantsastemplate,ledtothefirstdocu-mentedpuremesoporousTiO2犤2犦.Insubsequentyears,moresyntheticstrategieshavebeendevelopedusingavarietyofstructure-directingagents,forexample,car-boxylicacids犤3犦,alkylamine犤4犦,aminium犤5犦,blockcop-o…     

酰氨基硫脲及相关杂环衍生物的研究——ⅩⅩⅨ.2-(3’-溴苯胺基)-5-[5’-氨基-1’-(4"-氯苯基)-1’,2’,3’-三唑-4’-基]-1,3,4-噻二唑的晶体结构

经1-[5′-氨基-1′-(4″-氯苯基)-1′,2′,3′-三唑-4′-甲酰基]-4-(3′-溴苯基)-3-氨基硫脲在浓硫酸作用下制得2-(3′-溴苯胺基)5-[5′-氨基-1′-(4″-氯苯基)-1′,2′,3′-三唑-4′-基]-1,3,4-噻二唑化合物.该化合物的晶体结构经X射线衍射分析确定,化合物属三斜晶系,P1空间群,a=1.1784(2),b=1.4455(2),c=1.1353(1)nm;α=100.68(1),β=109.50(1),γ=79.89(1)°;V=1.7779nm~3;分子式C~(16)H_(11)BrClN_7S,M_r=448.75;D_c=1.673g/cm~3,Z=4,μ=58.16cm~(-1),最终偏离因子 R=0.084,R_w=0.086.分析化合物的键长,键角数据表明,该分子具有离域π键结构.     

Crystal Structure and DFT Studies of a Triazole Derivative： 4- （ 2-Hydrobenzylideneamino ） -3- （ 1,2,4-triazol-4-ylmethyl） 1H-1, 2,4-triazole-5 （4H） -thione

A novel triazole derivative 4-(2-hydrobenzylideneamino)-3-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione(1) was synthesized and characterized using elemental analysis, FTIR, and 1H NMR, and its crystal structure was determined via X-ray single crystal diffraction analysis. Crystal data: monoclinic, P2(1)/c, a=0.83335(9) nm, b=1.49777(16) nm, c=1.14724(12) nm, β =107.990(2)°, D=1.470 Mg/m3, and Z=4. The geometries and the vibrational frequencies were determined using the density functional theory(DFT) method at the B3LYP/ 6-31G level. To demonstrate the accuracy of the reaction route of compound 1, one of the important intermediates was also tested using the same method. The structural parameters of the two compounds calculated using the DFT study are close to those of the crystals, and the harmonic vibrations of the two compounds computed via the DFT method are in good agreement with those in the observed IR spectral data. The thermodynamic properties of the title compound were calculated, and the compound shows a good structural stability at normal temperature. The test results of biological activities show that it has a certain bactericidal ability.     

1-(2′-苯基-1′,2′,3′-三唑-4′-甲酰基)-4-芳基氨基硫脲及其环化产物的合成

以2-苯基-1,2,3-三唑-4甲酰肼为原料合成了几种新的1-(2′-苯基-1′,2′,3′-三唑-4′-甲酰基)-4芳基氨基硫脲,在不同条件下环化,制得一系列新的1,3,4-噻二唑、1,3,4- 二唑和1,2,4-均三唑衍生物.化合物的结构经元素分析、IR、1HMR和MS确证,并对其波谱性质进行了讨论.     

3-烷基/芳基-6-(2′,4′-二氯苯基)-7H-1,2,4-三唑[3,4-b]-1,3,4-噻二嗪的合成及波谱性质

以间二氯苯与氯乙酰氯反应,生成ω-氯代-2,4-二氯苯乙酮(1),再使之分别与3-烷基/芳基-4-氨基-5-巯基-1,2,4-三唑(2a～2l)反应,合成了12种新的3-烷基/芳基-6-(2′,4′-二氯苯基)-7H-1,2,4-三唑并[3,4-b]1,3,4-噻二嗪(4a～4l).利用EA,IR,1H NMR确定了其结构,并提出该反应的可能机制.     

Synthesis and Bioactivity of Novel Aminomethyl-2-（1, 2,4-triazol）-4, 4-dimethyl-3-pentanone （ol）

3, 3-Dimethyl-1-(1,2,4-triazol)-2-butanone was treated with aqueous formaldehyde to give an additional product, and subsequent elimination by acetic anhydride yielded 4,4-dimethyl-2-(1,2,4-triazol)-1-penten-3-one. Further addition with substituted amines provideda series of (1,2,4-triazol)-4,4-dimethyl-3-pentanone, which were then reduced by KBH4 to obtaina series of (1,2,4-triazol)-4,4-dimethyl-3-pentanol. Their structures were confirmed by ^1HNMR and elemental analysis. The results of bioassay showed that the title products possess good fungicidal activities.     

一个新的具有梯子型链状结构的有机二膦酸铜化合物的合成和结构

０IntroductionThemetalphosphonatechemistryhasbeenofin－creasinginterestinthepastdecadeduetotheirpoten－tialapplicationsinionexchanges，adsorptionsandsensors犤１～４犦．Anumberofphosphonatecompoundshavebeenprepared，amongwhichthecoppercompoundsareuniquebecauseoftheversatilecoordinationcapabilitiesofCuions犤５～７犦．Basedon１－hydroxyethylidenediphosp－honate犤hedp，CH３C（OH）（PO３）２犦，severalcopperph－osphonateshavebeenobtainedinourlaboratoryin－cluding犤NH３（CH２）２NH３犦Cu２（he…     

二个新颖的一维聚合物{(PyH)_3[Cu_3Br_6]}_∞和{(γ-MePyH)_2[Cu_2Br_4]}_∞的合成和晶体结构(英文)

0IntroductionInthelastdecades,low-dimensionalcopper?-organichybridcomplexeshaveattractedmuchatten-tionduetotheirowncolorfulchemistry犤1～9犦andtheirpotentialapplicationsinfluorescentsensors犤10犦,olefinseparations犤11犦,andenantioseparation犤12犦.Intriguingly,thestructuresofsomepolycopper?anioniccomplexescouldbeinfluencedbythesize,shape,andchargedistributionoftheassociatedorganiccountercationssuchasquaternaryammoniumandphosphoniumcations犤13,14犦.Thebromocuprate?complexesdemon-stratelotsofexam…     

2-(1H-1,2,4-三唑-1-基)-4,4-二甲基-1-烃硫基-3-戊酮的合成及波谱性质

由 2 - (1H - 1 ,2 ,4-三唑 - 1 -基 ) - 4 ,4-二甲基 - 1 -戊烯 - 3 -酮和硫酚 (醇 )亲核加成反应合成了五个未见文献报道的目标化合物 ,其化学结构经IR、1 HNMR、MS和元素分析确证并研究其波谱性质     

2, 4-二羟基苯甲醛缩硫脲及其配合物构象及生理活性的理论研究

缩氨基硫脲类衍生物及其金属配合物是20世纪70年代初期人们认为具有潜在生物活性的化合物,具有抗菌、抗病毒及抗癌等生物活性犤1～4犦。我们曾对2,4-二羟基苯甲醛缩硫脲及其与Cu?、Zn?、Ni?的配合物的合成和生物活性进行过研究犤5犦。但由合成方法和物理表征仅能知道其一维连接顺序,而它们的构象及生理活性的理论研究尚未见报道。现代药物分子设计理论认为,药物分子(底物)的活性取决于与生物大分子(受体)活性中心作用时相匹配的活性构象。因此,探讨药物分子的构效关系(QSAR)对药物分子的生理活性研究至关重要。本文利用Gaussian98W在HF…     

异核配合物K_2[Co(Dipc)_2]·7H_2O的合成、性质、结构和热分解动力学研究(英文)

0IntroductionItiswellknownthatcobalt?candisplayvariouscoordinationpolyhedron,theusualcoordinationnum-bervaryingfromfourtosix,whilemanyreportsonthecrystalandmolecularstructureareofsimplecobalt?complex,relativelyfewcasesconcernheteronuclearcomplexes.Recently,somestructuresofheteronuclearcompoundscontainingpyridine-2,6-dicarboxylicacidhavebeendetermined犤1～4犦,becauseoftheirimportantroleincoordinationchemistry,catalyticreactions,magneticmaterialandbiologicalsystem.Wereporthereanovelstructureofco…     

1-(4-取代苯基)-4-苯基-5-(2-羟基苄基)氨基-1,2,3-三唑类衍生物的合成及抑菌活性

将邻羟苯基引入1,2,3-三唑结构中, 设计合成了10个1-(4-取代苯基)-4-苯基-5-取代-1,2,3-三唑类衍生物. 首先, 以对位取代的芳胺为原料, 经重氮化、叠氮化、闭环和缩合反应制得1-(4-取代苯基)-4-苯基-5-水杨醛亚胺-1,2,3-三唑类衍生物(3a~3e), 再用硼氢化钠还原制得1-(4-取代苯基)-4-苯基-5-(2-羟基苄基)氨基-1,2,3-三唑类衍生物(4a~4e). 目标化合物的结构经核磁、IR及元素分析确认. 抑菌活性测试表明, 当质量浓度为0.1 mg/L时, 除化合物3e和4e外, 所有化合物对白色念球菌的抑菌率均达95%以上, 对大肠杆菌的抑菌率达85%以上, 具有强抑菌活性, 表明该类化合物在抗菌药物开发方面有重要应用价值.     

含有1H-1,2,4-三唑咪唑[2,1-b]-1,3,4-噻二唑、S-三唑[3,4-b]-1,3,4-噻二唑衍生物的合成及生物活性

合成了18个含有1H-1,2,4-三唑的咪唑[2,1-b]-1,3,4-噻二唑以及S-三唑[3,4-b]-1,3,4-噻二唑的稠杂环衍生物,经元素分析及谱学表征,探讨2,5,6-三取代咪唑[2,1-b]-1,3,4-噻二唑的可能生成机制.对大肠杆菌、绿脓杆菌、枯草杆菌等初步抑菌试验证明,多数化合物表现了较好的抑菌活性.     

二(三苯基膦)水杨酸铜(Ⅰ)乙醇溶剂配合物的晶体结构

0IntroductionThestudyofcopper?complexesisinvestigatedinmanylaboratories.Amongthereasonsforcarryingouttheinvestigationofsuchspeciesaretheirstructuralfeatures犤1犦,theusefulnessofcopper?compoundsinorganicsyntheses犤2犦andthewell-documentedimpor-tanceofcopper?centersattheactivesitesofanumberofprotein犤3犦.Concerningcopper?carboxy-latesafurtherinterestexists,stemmingfromtheiruseinhomogeheouscatalysedhydrogenation犤4犦.Thecopper?bis(triphenylphosphine)cationisasoft,butflexi-bleacceptorionthatcanacc…     

Synthesis, Crystal Structure and Biological Activities of N＇ - （ 4-Methoxybenzylidene ） -2- （ 1H-1, 2,4- triazol-1-yl） acetohydrazide

The title compound, N‘-( 4-methoxybenzylidene ) -2-( IH-1, 2,4-triazol-1-yl ) acetohydrazide, was synthesized and its structure was confirmed by means of IR, MS,^1H NMR and elemental analysis. The single crystal structure of the title compound was determined by X-ray diffraction. The preliminary biological test shows that the synthesized compound has a low antifungal activity.     

N-(3-苯基-2,3,4-三唑甲酰氨基)-N＇-芳酰基硫脲及其环化产物的合成

以PEG-400为相转移催化剂,通过2-苯基-1,2,3-三唑-4-甲酰基肼与芳酰基异硫氰酸酯的加成反应,合成了系列新的酰胺基硫脲衍生物(3),3分别在酸性和碱性条件下环化制得相应的1,3,4-噻二唑衍生物和1,2,4-三唑啉-5-硫酮衍生物,并经元素分析、IR,1H NMR和MS确证结构.     

Synthesis, Structure and Biological Activities of 2-（1H- 1,2,3-Benzotriazol-1 -yl ）-1-（ 4- methylphenyl ）-2-（1H-1,2,4-triazol-l-yl）-1-ethanone

The title compound was synthesized and characterized by IR, ^1H NMR, elemental analysis and single crystal X-ray diffraction analysis. Its biological activities were also tested. The results show that the title compound reveals inhibiting activities towards wheat gibberellin, apple ringspot, tomato early blight, peanut cercospora arachidicola and stem wilt of asparagus.