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双语推荐：取代苯胺

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用密度泛函理论方法 DFT/B3LYP与基组6-31+G(d,p),优化了15种苯胺和取代苯胺分子结构,发现苯环氨基上氢原子的自然原子轨道电荷(NBO)值与其实验碱式电离平衡常数(pKb)值之间具有良好的线性相关性,普遍比其原子核静电势电荷(ESP)值拟合较好.计算了17种未知pKb值的取代苯胺化合物的NBO参数,代入拟合出的线性参数方程,发现与流行软件ACD-Labs 6.0检索得到的取代苯胺的pKb实验值非常接近,相对误差(SD)小于±0.1%。
Density functional theory DFT/B3LYP/6-31+G(d,p) basis set were used to optimize the molecular structure of 15 kinds of aniline and substituted aniline, it’s found that the natural bond orbital (NBO) charge value of the hydrogen atom on the aniline amino has good linear relativity with its experimental basic ionization equilibrium constant pKb value, generally has better fitting result than its charge value of the electrostatic potential (ESP). NBO parameters of 17 substituted aniline compounds with unknown pKb values were calculated, and they were multi-substituted into the fitted linear parametric equation, it was found that the computed results were very close to substituted aniline pKb value obtained by the popular software ACD-Labs 6.0.

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建立了3-甲氧基二苯胺的合成新工艺。以易得、价廉的间二硝基苯为原料,经取代、加氢还原、缩合脱水三步反应制备3-甲氧基二苯胺。确定适宜的缩合脱水反应条件为:以磷酸芳基酯为催化剂、反应原料苯酚和3-甲氧基苯胺的物质的量比为1.2∶1、反应温度为90℃、反应时间为10h,在该条件下,缩合脱水反应收率为86.7%,总收率达到69.9%(以间二硝基苯计)。该工艺优于经典的乌尔曼合成路线,生产成本大大降低,具有很好的工业化前景。
A novel synthetic process of 3-methoxy diphenylamine had been established.With easy and inex-pensive m-dinitrobenzene as raw material,3-methoxy diphenylamine was prepared by three-step reaction of sub-stitution,hydrogenation reduction and condensation dehydration.The optimum reaction conditions of condensa-tion dehydration were determined as follows:with aryl phosphate ester as catalyst,the molar ratio of phenol and 3-methoxy phenylamine was 1.2∶1,reaction temperature was 90 ℃,reaction time was 10 h.Under above con-ditions,the yield of the condensation dehydration was 86.7% and the total yield was 69.9%(on the basis of m-dinitrobenzene).The novel process is superior to the classic Ullmann synthetic route,greatly reduces the pro-duction cost and has good industrial prospect.

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以米食酸、原甲酸三甲酯、苯胺类化合物和氯甲酸苄酯为原料，通过2条合成路线，以中等的收率制备了3种结构新颖的4–羟基喹啉衍生物，并利用核磁共振谱图对目标化合物进行了表征。另外，考察了取代基对目标化合物合成的影响，只有氨基的邻位有取代基时，才能制备所设计的目标化合物。
Three kinds of novel 4-hydroxyquinoline derivatives with medium yield are obtained through two routes, using eat rice acid, trimethyl orthoformate, aniline compounds and benzyl ester as raw materials. The spectra of target compounds are characterized by NMR. In addition, the effect of substituents on the synthetic compounds is investigated. When the substituent at ortho positionat of amino atom, the target compound can be successfully synthesized.

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目的合成阿哌沙班。方法以对甲氧基苯胺为原料经胺基取代、环加成、催化以及胺化得到产品阿哌沙班。结果用廉价原料合成了阿哌沙班,总收率10%。结论该工艺适合工业化生产。
Objective To synthesize of apixaban. Methods Apixaban was synthesized from p - anisidine by substitu-tion,cycloaddition,reduction and amination. Results Apixaban was synthesized with inexpensive and readily available cat-alyst and the total yield of the target compound was 10% . Conclusion The process was suitable for industrial production.

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设计并合成了11个2-氰基-3-取代苯胺基-3-甲硫基丙烯酸(2-乙氧基乙基)酯(2)和11个2-氰基-3-取代苯基脲基丙烯酸(2-乙氧基乙基)酯(5)两类光合作用光系统Ⅱ(PSⅡ)电子传递抑制剂,目标化合物的结构均经1H NMR,13C NMR和质谱分析确证,生物活性测试结果表明:部分化合物2对双子叶杂草表现出良好的选择性和除草活性,化合物5苯环上间位有取代基时有一定的除草活性.
Eleven new 2-ethoxyethyl 2-cyano-3-(substituted)anilino-3-methylthio acrylates (2) and eleven new 2-ethoxyethyl 2-cyano-3-(substituted)phenylureidoacrylates (5) were synthesized as herbicidal inhibitors of photosystem II (PSII) electron transport, and their structures were confirmed by 1H NMR, 13C NMR and mass spectrum analysis. Biological activity tests showed that some of compounds 2 have good selectivity and activity against dicotyledonous weeds. Compounds 5 bearing a group at the 3-position in benzene ring exhibite some degree of herbicidal activities.

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采用不同取代的二苯醚己二炔化合物及N-磺酰基取代的苯胺己二炔为底物,以ICl为亲电试剂,在温和条件下通过亲电碘环化能快速实现一系列双碘代苯并吡喃衍生物及双碘代1,2-二氢喹啉衍生物的合成;该反应操作简单、条件温和、收率良好,产物结构经NMR,IR及MS分析数据得以证实.
Elecrophilic cyclization was developed from the reaction of diyne diethers and N-sulfonyl substituted anilines with ICl under mild conditions, which produced bis(iodo-benzopyran) derivatives and bis(iodo-2H-quinoline) derivatives fastly in good yields. All of above compounds have been confirmed by NMR, IR and MS analysis.

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以二氯乙胺盐酸盐和取代苯胺为原料,正丁醇做溶剂,在无碱的条件下回流以较高产率合成了取代芳基哌嗪,其结构经1H-NMR确认无误。由于反应产物能直接从反应体系中结晶析出且滤液可重复套用多次,使得该合成新方法适合于工业化规模生产。与文献报道方法相比较,新工艺简化了操作步骤、降低了产物的分离难度、提高了收率和产品纯度。
By using N,N-bis(2-chloroethyl)amine hydrochloride and substituted aniline as initial material , n-butyl alcohol as the solvent , refluxing in the absence of base to convert to corresponding N -aryl piperazines in high yield.The structure was confirmed by 1 H-NMR.The product can crystallize directly from the system and the filtrate can be used several times so that the new synthetic method was applicable in the industrial scale production .Compared to the reported method , the new process simplified the operation steps , reduced the difficulty of the product separation and improved the yield and purity of the product.

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以ZrCl4为催化剂,芳胺和醛为原料,采用"一锅法"合成了喹啉衍生物;考察了空气、催化剂用量、原料比例以及芳胺的取代基等因素对反应收率的影响;利用高分辨质谱和核磁共振谱(1 H NMR、13 C NMR)表征了产物的分子结构.结果表明,以苯胺和正丁醛为原料时,3-乙基-2-丙基喹啉的收率可达65%,同时生成27%的N-丁基苯胺;工艺经改进后,反应条件温和、操作简便、催化剂用量少、产物收率高.
Quinoline derivatives were synthesized via one-pot reaction of aromatic amine and al-dehyde in the presence of ZrCl4 catalyst .The effects of atmosphere ,catalyst dosage ,raw mate-rial ratios ,and substituent of aniline on the yield were investigated .The molecular structure of as-synthesized products was analyzed by high resolution mass spectrometry and nuclear mag-netic resonance spectroscopy (1 H NMR and 13C NMR) .Results show that the catalyzed reac-tion of aniline and n-butylaldehyde affords 3-ethyl-2-propylquinoline in a yield of 65% and by-product N-butylaniline in a yield of 27% .Thanks to the modification of reaction process ,the established new method for synthesizing quinoline derivatives has advantages of mild reaction condition ,convenient operation ,high catalytic efficiency ,and high yield .

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通过原子转移自由基聚合(ATRP)方法合成了含水杨醛端基的聚苯乙烯(PSt-S),并分别与对氨基苯甲酸、对甲氧基苯胺、苯胺以及对硝基苯胺反应,使其水杨醛端基转变成希夫碱可配位基团。这类含希夫碱端基的聚苯乙烯在微波辐射条件下分别与Zn(II)配位,得到端基为希夫碱—Zn(II)配位基团的聚苯乙烯配合物,具有良好的成膜性,并能发射较强的绿色荧光。考察了取代基、聚合物分子量、微波辐射强度和时间对聚苯乙烯配合物荧光强度的影响,结果表明供电子基团的引入使得荧光发射峰红移,且荧光强度增大;控制聚合物的分子量可以调控荧光强度;相对于常规条件,微波辐射有助于配位反应。
An atom transfer radical polymerization process (ATRP) of styrene (St) was proceeded using 5-chloromethyl-2-hydroxy-benzaldehyde as the initiator, CuCl as the catalyst and 2,2''-Bipyridine(Bpy) as the ligand. Fuctionalized polystyrene ligands containing schiff base end groups were obtained by condensation of p-methoxyanilin, aniline, p-nitroaniline and p-aminobenzoic acid with polystyrene containing a salicylaldehyde end group (PSt-S), respectively. Under microwave assisted conditions, polystyrene ligands containing schiff base end groups were applied to prepare Zn(II) complexes. The structure of polystyrene ligands and their complexes were characterized by 1H-NMR,IR and UV-Vis spectra. NMR results show that the proton of-CHO completely disappears and that of-CH=N appears in the spectra, so the condensation reaction of salicyladehyde with four kinds of aniline derivatives are completed. When excited at 330 nm, the four polystyrene Zn(II) complexes prepared emits intense green

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以2,5-二溴-4-己基苯胺为起始原料,经与三异丙基硅炔进行Pd/Cu催化Sonogashira偶联反应得到二炔基取代的苯胺.用TBAF可选择性去保护得到单、双脱的端炔化合物.这些化合物能与四氰基乙烯经[2+2]加成开环得到同时带推吸电子的产物5和6.通过1 H NMR、13 C NMR、红外光谱等表征了化合物的结构.由紫外吸收光谱分析发现化合物5和6存在明显的溶剂效应.电化学测量发现所得的目标化合物适合作为新型发光二极管(OLED)材料.
Taking 2 ,5‐dibromo‐4‐hexylbenzenamine as the starting material ,diynyl substituted aniline is obtained by using Pd/Cu catalyzed Sonogashira coupling reaction with triisopropylsilicon alkyne . The resulted compounds can be selectively deprotected by TBAF ,which are subjected to the [2 + 2] cycloaddition reaction with tetracyanoethylene to provide compounds 5 and 6 .The structures of the compounds are characterized by 1 H NMR ,13C NMR and FTIR .The analysis of ultraviolet absorption spectrum finds that the compounds 5 and 6 have significant solvent effect . The electrochemical tests indicate that the target compounds are suitable to be used as novel OLED materials .

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