6-(4-氯苯氧基)四唑并[5,1-a]酞嗪的核磁共振谱峰归属  

NMR Assignments of 6-(4-chlorophenoxy)-tetrazolo[5,1-a]phthalazine

作　　者：王思宏 张敬东 尹秀梅 李东浩 阚玉和[2] 胡伟 WANG Si-hong;ZHANG Jing-dong;YIN Xiu-mei;LI Dong-hao;KAN Yu-he;HU Wei(Analysis and Inspection Center,Yanbian University,Yanji 133002,China;School of Chemistry and Chemical Engineering,Huaiyin Normal University,Huai’an 223300,China;Guangdong Research Institute of Petrochemical and Fine Chemical Engineering,Guangzhou 510665,China)

机构地区：[1]延边大学,分析测试中心,吉林延吉133002 [2]淮阴师范学院化学化工学院,江苏淮安223300 [3]广东省石油与精细化工研究院,广东广州510665

出　　处：《波谱学杂志》2020年第3期390-398,共9页Chinese Journal of Magnetic Resonance

基　　金：国家自然科学基金资助项目(21964017,21365023);广东省科学院实施创新驱动发展能力建设专项(2018GDASCX-0802)。

摘　　要：为确保具有独立知识产权的国家级一类抗癫痫创新候选药物的药品安全,采用500 MHz核磁共振(NMR)技术,结合规范不变原子轨道-核磁共振(GIAO-NMR)量子化学计算方法,对进入临床阶段的抗癫痫药6-(4-氯苯氧基)四唑并[5,1-a]酞嗪的1H NMR、13C NMR和15N NMR信号进行了归属,从而为安全用药提供了精确结构信息.线性回归对比表明,标度法计算的NMR化学位移与实验值吻合较好.6-(4-chlorophenoxy)-tetrazolo[5,1-a]phthalazine is a national class I innovative antiepileptic drug candidate in clinical trials with independent intellectual property rights. The 1H, 13C and 15N NMR spectra of the compound were acquired at 500 MHz. Aided by GIAO(Gauge-Independent Atomic Orbital)-NMR quantum chemistry calculation, the chemical shifts of the compound were assigned, providing elaborate structural information of the compound. Linear regression comparison results showed good consistency between the theoretical predictions and the experimental data for structural elucidations.

关 键 词：液体NMR 结构归属 二维NMR 15N NMR 6-(4-氯苯氧基)四唑并[5 1-a]酞嗪 密度泛函理论计算 

分 类 号：O656.4[理学—分析化学]