Synthesis, Biological Activity and 3D-QSAR Study of Novel Pyrrolidine-2,4-dione Derivatives Containing N-Substituted Phenylhydrazine Moiety
Synthesis, Biological Activity and 3D-QSAR Study of Novel Pyrrolidine-2,4-dione Derivatives Containing N-Substituted Phenylhydrazine Moiety
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含N-取代苯肼基团的新型吡咯烷-2,4-二酮衍生物的合成、生物活性和3D-QSAR研究
DOI：
10.1007/s40242-015-4348-3
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发表时间：
2015-04-01
影响因子：
3.1
通讯作者：
Yang Chunlong
中科院分区：
文献类型：
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作者：
Zhang Lizhi;Ren Zhengjiao;Yang Chunlong
合成了27个含有n取代苯肼的新型吡咯烷-2,4-二酮衍生物。通过核磁共振氢谱、核磁共振13C谱和质谱对化合物的结构进行了确证，并对化合物对植物病原真菌粟粒根核菌的半有效浓度（EC50）进行了评价。化合物6l和6q具有良好的生物活性，EC50值分别为1.626和2.043 μg/mL。建立了CoMFA三维定量结构活性关系（3D- qsar）模型，可靠交叉验证相关系数q2值为0.585，非交叉验证相关系数r2值为0.971。该模型为进一步设计和合成具有高杀菌活性的新型吡咯烷-2,4-二酮衍生物提供了工具。
Twenty-seven novel pyrrolidine-2,4-dione derivatives containing N-substituted phenylhydrazine moiety were synthesized. Their structures were confirmed by 1H NMR, 13C NMR and MS. The half effective concentration (EC50) values of the title compounds against the phytopathogenic fungi Rhizoctonia cerealis were evaluated. Compounds 6l and 6q displayed good bioactivity with EC50 values of 1.626 and 2.043 μg/mL, respectively. The 3D quantitative structure activity relationship(3D-QSAR) model of CoMFA was established with reliable cross-validated correlation coefficient q2 value of 0.585 and Noncross-validated correlation coefficient r2 value of 0.971. This model provided a tool for guiding further design and synthesis of novel pyrrolidine-2,4-dione derivatives with high fungicidal activity.