| 唐自强,堵锡华,冯长君.化学通报,2014,77(6):545-549. |
| 呋虫胺衍生物杀虫活性的理论研究 |
| A theoretical study of insecticidalactivity of dinotefuran derivates to Planthoppers |
| 投稿时间：2014-01-18 修订日期：2014-01-22 |
| DOI： |
| 中文关键词: 新烟碱 呋虫胺衍生物 褐飞虱 杀虫活性 构效关系 |
| 英文关键词:neonicotinoid dinotefuran derivate Planthoppers insecticidal activity quantitative structure-activity relationship (QSAR) |
| 基金项目:国家自然科学基金(21075138); 环境模拟与污染控制国家重点联合实验室开放基金(13K02ESPCT); 徐州市科技计划研究项目(XM13B111) 等资助. |
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| 中文摘要: |
| 基于Chem3D Ultra 7.0软件中的MOPAC半经验方法AM1, 计算了13种呋虫胺衍生物的19个量子化学和理化参数(比如：ELUMO、EHOMO、△E=ELUMO-EHOMO、QC1、QC2、QN、QN1~QN4、QO、QO、μ、Hf、Ve、E0、Cv、Sm等)。采用最佳变量子集回归方法，建立呋虫胺衍生物对褐飞虱杀虫活性与上述结构参数的定量构效关系模型。结果表明，呋虫胺衍生物对褐飞虱杀虫活性的大小与ELUMO、QN1呈负相关, 而与QC2正相关。所建的最优三变量模型具有良好的预报能力(R2 = 0.928、Rcv2 = 0.805、Rcv-22 = 0.797 )和较高的稳健性(Radj2、F、VIF、t、AIC和FIT等检验)。设计与预测了4种新颖化合物的杀虫活性，在浓度为500 mg?dm-3下，它们的杀虫活性预测值均超过115%。所建模型可为化学工作者合成新型高效新烟碱类化合物提供理论参考。 |
| 英文摘要: |
| The 19 quantum-chemical and physical chemical parameters(such as: ELUMO, EHOMO, △E=ELUMO-EHOMO, QC1, QC2, QN, QN1~QN4, QO, QO, μ, Hf, Ve, E0, Cv, Sm, and so on) of 13 dinotefuran derivates was calculated by MOPAC-AM1 method in Chem3D Ultra 7.0 softw. The QSAR model between the insecticidal activity of dinotefuran derivates to Planthoppers and the above 19 descriptors was established by leaps-and-bounds regression. The parameters of ELUMO, QC2 and QN1 had important contributions to the insecticidal effects of fluorinated phenols. There was a remarkable negative correlation between the insecticidal activity of dinotefuran derivates to Planthoppers is and ELUMO and QN1, respectively, and a significant positive correlation between the insecticidal activity of dinotefuran derivates to Planthoppers and QC2. The optimal model of three variable had good predicting ability (R2 = 0.928, Rcv2 = 0.805, Rcv-22 = 0.797 ) and stability (Radj2= 0.904, F = 38.487 and VIF, t, AIC, FIT) for all objective compounds. The insecticidal activity parameters of 4 new compounds were designed and predicted using QSAR models, of which all were disclosed to have better insecticidal activities(the insecticidal activities are over 100% when concentration is 500 mg?dm-3). The model may be used as a theoretical reference for the design of new neonicotinoid compounds. |
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