羧酸甲乙酯中羰基17O-NMR化学位移研究

提出了计算羧酸甲乙酯中羰基¹⁷O-NMR化学位移的公式：δ_cal（¹⁷O）=360.0+Δα+Δβ+Δγ,通过线性回归法确定了22种取代基参数.经回归检验表明该公式计算结果置信度为99.5%,与实验值的偏差Δδ在5.0以内的羰基¹⁷O-NMR化学位移计算值~100%.     

一种1-磺酰基-1-氨甲酰基环丙烷的合成方法

研究了以亚磺酸钠和溴代乙酸酯类化合物为原料,先后经过取代、水解、氨解等反应成功合成了一系列1-磺酰基-1-氨甲酰基环丙烷类衍生物,该类化合物是合成各种杂环化合物的方便中间体,该方法具有原料简单易得,制备方法简单高效等优点。其化学结构均经过¹ H NMR、¹³ C NMR、MS和元素分析进行确证。     

含酮基团对煤焦异相还原NO的影响

基于量子化学密度泛函理论和过渡态理论研究了含酮基团对煤焦异相还原NO的影响及其产物发生氧脱附的微观反应机理。计算结果表明，NO更易于吸附在含酮基团煤焦表面。椅形含酮基团强化了煤焦异相还原NO；锯齿形含酮煤焦表面与NO异相反应决速步能垒值（495.45 kJ/mol）大于锯齿形纯碳基煤焦表面与NO决速步能垒值（331.32 kJ/mol），基于锯齿形含酮煤焦模型中的氧浓度不在利于NO还原的范围内而不易于NO的还原。中间产物P1在无CO存在情况下，较纯碳基煤焦表面更易于发生氧脱附而产生表面缺陷；在CO存在条件下，含酮煤焦表面为氧脱附过程提供自由活性位点，降低了过程能垒消耗。     

One-pot Sequential Reaction for the Synthesis of Polysubstituted 3-（3-Nitro-2-phenylchroman-4-yl）-3-arylaminoacrylates

The one-pot sequential reaction of arylamines, methyl propiolate and 2-aryl-3-nitrochromenes without any catalyst in refluxing ethanol afforded the polysubstituted 3-（3-nitro-2-phenylchroman-4-yl）-3-arylaminoacrylates in good yields and with high diastereoselectivity. Reaction mechanism was believed involving the initial formation of β-enamino ester and sequential Michael addition.     

An expedient one-pot synthesis of highly substituted imidazoles using supported ionic liquid-like phase（SILLP） as a green and effcient catalyst and evaluation of their anti-microbial activity

An effcient method for the synthesis of imidazole derivatives by a three-component condensation of benzil or 9,10-phenanthrenequinone,aldehydes and ammonium acetate using supported ionic liquidlike phase（SILLP）catalyst under ultrasonic irradiation or classical heating conditions is reported.The present methodology offers several advantages,such as excellent yields,simple procedures,short reaction times,simple work-up and mild conditions.The catalyst is easily separated from the products by fltration and also exhibits remarkable reusable activity.These highly substituted imidazoles were also evaluated for their anti-microbial activity.     

三光气与酚制备三氯甲氧基甲酸芳酯研究

研究了不同取代酚与三光气的反应,得到七种未见报道的新化合物,以IR、MS、1H NMR、13C NMR对产物进行了表征,并探索得到合适的反应催化剂、反应物浓度配比、反应时间,讨论了酚上不同取代基对反应的影响,收率在78.5～90.5%之间。     

Design and Synthesis of Tri-substituted Chiral Pyrrolidin-2-one Derivatives as CCR4 Antagonists

A series of tri-substituted chiral pyrrolidin-2-one derivatives have been designed and synthesized as CC chemokine receptor 4 （CCR4） antagonists. The structure of CCR4 was built by homology modeling. Asymmetric synthesis was applied to synthesize the R,R configuration chiral pyrrolidin-2-one scaffold. The stereoisomeric con- figurations of the compounds were identified by 2D I H-~H COSY spectroscopy and 1D NOESY spectroscopy. This method was more economical and convenient than traditional X-ray single crystal diffraction. In addition, the inter- actions between these compounds and the N-terminal extracellular tail of CCR4 were studied using capillary zone electrophoresis. The CCR4 chemotaxis inhibition effect was tested in CCR4-transfected HEK293 cells. Several compounds showed potent activities as CCR4 antagonists. Among these compounds, lc is the most active one. Its apparent binding constant of CZE experiment result is （1.569±0.11）× 10s L·mol ^-1, and its percentage inhibition of the HEK293/CCR4 cells migration with the concentration of I gmol·L ^-1 in DMSO is 59%. And compound If has slightly higher affinity to N-terminal of CCR4 according to its apparent binding constant than lb because of the in- troduced ester linkage. Further studies on the mechanism of these compounds are in progress.     

Preparation of novel chelating sponge as an adsorbent for the removal of Cu~（2＋） from water

The novel chelating sponge modifed with hydroxamic acid groups was prepared by a grafting polymerization followed by a nucleophilic substitution reaction.Elementary analysis,SEM,FT-IR spectroscopy and XPS were used to characterize the spongy adsorbent（PVA-MA-HH）.Adsorption isotherm study indicated that PVA-MA-HH had high equilibrium adsorption capacity for Cu2＋.     

不饱和半夹芯式16e化合物Cp*Ir(S2C2B10H10)与邻、间位取代苯基叠氮的反应性

考虑取代基的位置和电子效应对反应体系的影响, 本文系统地研究了16e化合物Cp^*Ir(S₂C₂B₁₀H₁₀) (1)与邻、间位取代苯基叠氮的反应。研究结果表明：与邻、间位取代苯基叠氮反应均生成苯环邻位碳发生C-H 活化形成C-S 键的金属配合物。这些配合物通过核磁(¹H、¹¹B、¹³C)、红外、质谱、元素分析和单晶结构解析进行了全面地表征。在光照反应结果的基础上, 提出了形成这类产物的自由基机理。