径基函数-自适应偏最小二乘回归方法辅助含硫苯衍生物分子设计

针对药物构效关系呈非线性的特征,提出一种径基函数(radial basis function,RBF)-自适应偏最小二乘回归(adaptive partial least squares regression,APLSR)相结合的建模方法。该组合方法应用RBF实现自变量非线性变换,应用APLSR方法消除非线性变换后输出变量间存在的复共线性,并以模型的预报能力为目标,自适应地确定PLSR模型的最佳隐变量个数,从而获得预报性能良好的模型。本文将RBF-APLSR方法应用于含硫苯衍生物的定量构效关系建模,取得了令人满意的效果,其预报精度高于PLSR方法。     

平板颤振导数的参数弹性研究

提出了颤振导数的“参数弹性”概念;基于复模态理论,计算了平板颤振导数的平板宽度、质量、质量惯矩、竖弯频率、扭转频率和空气密度6种参数弹性;绘制了8个颤振导数的参数弹性曲线和诺模图,分析了各自特点,获得了无量纲参数对颤振导数参数弹性的影响规律。分析结果表明,新提出的参数弹性具有概念无量纲、简洁、直观、实用特点,为颤振导数参数分析提供了一种新的有效途径。     

Friction and wear characteristics of organic thiophosphoro derivatives — a critical appraisal

The friction- and wear-reducing characteristics of a number of oil soluble sulphurised and phosphosulphurised derivatives for automotive and industrial applications have been reviewed. A critical appraisal of the suggested causes and mechanism of friction reduction and antiwear characteristics has been made. A review of the investigations carried out so far indicates that the creation of in situ films of simple inorganic salts, such as molybdenum disulphide, iron sulphide or phosphates of low shear strength and lamellar structures, does not appear to be the primary cause of low friction and wear. The authors have, therefore, undertaken a programme to synthesise and study the chemistry and tribochemical reactions in relation to friction and wear characteristics of hydrocarbon-soluble thiophosphoro derivatives of alkyl phenol, alcohols and fatty esters, in order to establish relationships between the reactivity, chemical nature and crystal structure of films formed on rubbing surfaces, and antifriction and antiwear characteristics. Molybdenum salts of various phosphorothio derivatives of pentadecylphenol and lauryl oleate of specific structures have been synthesised, and the friction and wear properties of their blends in mineral oil base stock have been studied. It can be clearly inferred from the results that type of bonding between sulphur, phosphorus and molybdenum, and reactivity of these derivatives with rubbing surfaces, determine their friction-reducing and antiwear characteristics. Their reactivity with iron and the nature of films formed are under investigation.     

5-甲基-1-芳基-1,2,3-三唑衍生物的合成研究

1,2,3-三唑衍生物具有良好的生物活性,鉴于这一性质,设计了由芳基胺合成1,2,3-三唑衍生物的路线,合成了6种5-甲基-1-芳基-1,2,3-三唑衍生物.目标产物结构经核磁共振谱、质谱确认,并测定了其中部分化合物的单晶结构.希望在此基础上,进一步研究1,2,3三唑衍生物的生物活性.     

New Eugenol Derivatives with Enhanced Insecticidal Activity

Eugenol, the generic name of 4-allyl-2-methoxyphenol, is the major component of clove essential oil, and has demonstrated relevant biological potential with well-known antimicrobial and antioxidant actions. New O-alkylated eugenol derivatives, bearing a propyl chain with terminals like hydrogen, hydroxyl, ester, chlorine, and carboxylic acid, were synthesized in the present work. These compounds were later subjected to epoxidation conditions to give the corresponding oxiranes. All derivatives were evaluated against their effect upon the viability of insect cell line Sf9 (Spodoptera frugiperda), demonstrating that structural changes elicit marked effects in terms of potency. In addition, the most promising molecules were evaluated for their impact in cell morphology, caspase-like activity, and potential toxicity towards human cells. Some molecules stood out in terms of toxicity towards insect cells, with morphological assessment of treated cells showing chromatin condensation and fragmentation, which are compatible with the occurrence of programmed cell death, later confirmed by evaluation of caspase-like activity. These findings point out the potential use of eugenol derivatives as semisynthetic insecticides from plant natural products.     

月桂酸衍生物的合成与抑菌性的比较研究

本文进行了月桂酸衍生物(月桂酸单甘酯GML、月桂酸双甘酯和三甘酯GDL+GTL、聚甘油月桂酸单甘酯PGML)合成的研究,并比较了其抑菌活性和皮肤致敏性,以获得应用性能更佳的月桂酸产品。采用固体酸性盐催化的酯化反应合成月桂酸衍生物,优化的反应条件为:催化剂NaHSO4用量为月桂酸重的0.3%,底物摩尔比为1:2,温度200℃、真空条件下反应5h;反应产物采用分子蒸馏提纯,得到的月桂酸单甘酯和聚甘油月桂酸单甘酯纯度较高。采用平板菌落计数法测定月桂酸衍生物的最低抑菌浓度,结果表明:月桂酸、GML和PGML对革兰氏阳性菌和阴性菌均有较好的抑菌活性,但在相同条件下月桂酸和GML的抑菌效果要优于PGML,GDL+GTL则无抑菌活性。通过皮肤致敏性测试,证实月桂酸衍生物均不会导致人体皮肤过敏。     

几种新型吡啶腙类Schiff碱配体的合成

分别以6-溴吡啶-2-甲酸和3-腈基-4-甲基-2,6-二氯吡啶为原料,经过酰胺化、肼取代、缩合等反应合成4种新型吡啶腙类Schiff碱有机配体:N-苯基-2-甲酰胺-6-肼吡啶缩水杨醛;N-苯基-2-甲酰胺-6-肼吡啶缩香草醛;N-苯基-2-甲酰胺-6-肼吡啶缩对羟基苯甲醛;3-腈基-4-甲基-2,6-二肼吡啶二缩水杨醛。通过红外光谱、核磁共振谱对其结构进行了表征。     

N-苯基-3-氯-6-(3,5-二甲基-1-吡唑基)吡啶-2-甲酰胺及3-氯-6-(3,5-二甲基-1-吡唑基)吡啶-2-甲酸的合成和表征

以3,6-二氯吡啶-2-甲酸为原料经过酰胺化、肼取代、环合、水解等反应合成了标题化合物,并通过红外光谱、核磁共振谱和质谱对其结构进行了表征.     

高效液相色谱法同时测定紫草素及其衍生物

建立了高效液相色谱法同时测定紫草中的紫草素、去氧紫草素、异丁酰基紫草素、β,β-二甲基丙烯酰基紫草素、异戊酰基紫草素和2-甲基正丁酰基紫草素等萘醌类衍生物含量的方法。该方法简便、快速、线性范围宽、适应性好,可用于对紫草药材及紫草提取物中的萘醌类衍生物的含量测定和质量控制。     

壳聚糖及其衍生物在果蔬贮藏保鲜中的应用

壳聚糖是生物界中唯一大量存在的天然碱性多糖,无毒无味、可生物降解、生物相容性好、成本较低,具有优良的分散性、保湿性、成膜性、抗菌性等诸多优点。文中介绍了壳聚糖及其衍生物保鲜果蔬的机理,综述了壳聚糖及其衍生物在果蔬贮藏保鲜中的最新进展,分析了目前研究中存在的问题并对发展方向作出展望。