Synthesis and Fungicidal Activities of Pyrimethanil Heterocyclic Acid Salt

Seven pyrimethanil salts were synthesized by organic base containing nitrogen atom reacting with substituted pyridine acids. They are reported for the first time. Their structures have been confirmed by IR, ^1H NMR and elemental analysis. The preliminary toxicity tests indicated that most of them exhibited excellent fungicidal activities. The relationship between the structures and the fungicidal activities of the compounds was discussed.     

N-烷基-O-烷基-O-(1-氰基-2,2,2-三氯乙基) 硫代磷酰胺酯的合成

本文报道了八种新的化合物N-烷基-O-烷基-O-(1-氰基-2,2,2-三氯乙基)硫代磷酰胺酯的合成. 用IR, NMR和MS确定了化合物的结构, 部分化合物具有优良的杀线虫活性.     

混合三烃基锡衍生物的研究（Ⅲ）—二丁基一环己基锡羧酸酯的…

以丁基替换环己基，合成了２０种二丁基一环己基锡羧酸酯。利用ＩＲ，ＮＭＲ及元素分析表征了化合物的结构，确定了化合物的质谱裂解机制，对化合物进行了生物活性普筛试验。结果表明，这类化合物同时具有高效杀菌和杀螨活性。     

六硝基六氮杂三环十二烷二酮的密度泛函理论研究

对迄今为止爆速最高的高能化合物六硝基六氮杂三环十二烷二酮(HHTDD)的结构和性质实现了DFT-B3LYP/CEP-31G水平的计算研究。其全优化几何构型中六员氮杂环可取椅式和船式2种构象,并以船式构象更稳定。基于集居数、自然键轨道(NBO)、分子总能量和前线轨道能量等电子结构参数对该化合物若干性质进行了探讨。尤其揭示了分子中NNO2键所表现出的最大活性。在振动分析的基础上求得273～800 K温度范围内体系的热力学性质。从理论上预测的爆速与实测值相吻合。     

二氯菊酸2—甲基—3—（2—呋喃基）—2—丙烯酯的合成

报导了一种新拟除虫菊酯的设计和合成，标题化合物是由二氯菊酰氯与新自制的２－甲基－３－（２－呋喃基）－２丙烯－１－醇酯化合成。     

Study on the Three-dimensional Quantitative Structure-activity Relationship of Pyridazinonyl-substituted 1,3,4-Thiadiazoles

The three-dimensional quantitative structure-activity relationships of a series of 5-[ 1-aryl-1,4-dihydro-6-methylpyridazin-4-one-3-yl]-2-arylamino-1,3,4-thiadiazoles, related to the fungicidal activity, were studied using the comparative molecular field analysis （CoMFA）. The results show that the contributions of steric and electrostatic fields to the activity are 0.505 and 0.495, respectively. The cross-validated q^2 and the correlation coefficient r^2 for the model established by the study are 0.769 and 0.938, respectively, with the F value of 60.996, and the standard deviation s of 0.074. These values indicate that the model is significant and has good predictability. The analysis results are in good agreement well with the study of 2D-QSAR, and offered important structural insights into designing highly active compounds prior to synthesis.     

圆盘型爆磁压缩发生器的数值模拟

根据圆盘型爆磁压缩发生器系统等效电路,建立了简化计算模型。利用Matlab编写了MDEMG程序,以直径240 mm的三单元圆盘型爆磁压缩发生器为研究对象,进行了数值模拟,分析了圆盘型爆磁压缩发生器工作期间电流、电感、爆轰压力、磁压、电压分布等参数的变化过程,并进一步分析发生器初始电流、圆盘构形对发生器输出特性的影响。结果表明:在输入电流为6 MA时,发生器在1.5 nH电感负载上可以获得40 MA、特征上升时间3 s的脉冲电流;发生器输出电流与初始电流正相关,但由于磁压随电流增大迅速增大,发生器输出电流存在极限;相对于平面型圆盘,锥型圆盘可以提高发生器工作后期的功率。     

离子色谱-抑制电导法测定卷烟爆珠中挥发性脂肪酸

建立离子色谱法同时测定卷烟爆珠中甲酸、乙酸、丙酸、丁酸、戊酸、己酸的分析方法。500 mg样品用1mL 0.1 mol/L KOH溶液固定,压碎爆珠壁,用超纯水溶解,涡旋振荡提取,过SPE-C₁₈柱和0.22μm滤膜后,以5 mmol/L KOH淋洗液等度洗脱,流量为1.0 mL/min,在柱温45℃条件下,经SH-AP-4型阴离子色谱柱分离,采用电导检测器检测,色谱峰面积外标法定量。6种脂肪酸在0.1～10 mg/L的质量浓度范围内与色谱峰面积线性关系良好,相关系数均大于0.999,方法检出限为0.876 4～10.23μg/L,测定结果的相对标准偏差为0.63%～3.00%(n=6),样品加标回收率为84.75%～115.4%。该方法可用于卷烟爆珠中挥发性脂肪酸的检测。     

1-（N-（2-（2-Methoxyphenylthio）benzyl）-N-methylamino-3-aryloxypropan-2-ols： Synthesis and evaluation for dual 5-HT1A/SSRI activities

A series of 1-（N-（2-（2-methoxyphenylthio）benzyl）-N-methylamino-3-aryloxypropan-2-ols derivatives were designed and synthesized based on 5-HT1A/SSRI drugs design strategies. The synthesized compounds were evaluated for their dual 5-HT1A/ 5-HTT activities. 2007 Ai Jun Li. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.