6-(4-氯苯氧基)四唑并[5,1-a]酞嗪的核磁共振谱峰归属

王思宏; 张敬东; 尹秀梅; 李东浩; 阚玉和; 胡伟

doi:10.11938/cjmr20192776

波谱学杂志 >

2020 , Vol. 37 >Issue 3: 390 - 398

DOI: https://doi.org/10.11938/cjmr20192776

研究简报

6-(4-氯苯氧基)四唑并[5,1-a]酞嗪的核磁共振谱峰归属

王思宏 ,
张敬东 ,
尹秀梅 ,
李东浩 ,
阚玉和 ,
胡伟

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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

收稿日期: 2019-08-09

网络出版日期: 2019-12-13

基金资助

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）

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

WANG Si-hong ,
ZHANG Jing-dong ,
YIN Xiu-mei ,
LI Dong-hao ,
KAN Yu-he ,
HU Wei

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1. Analysis and Inspection Center, Yanbian University, Yanji 133002, China;
2. School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, China;
3. Guangdong Research Institute of Petrochemical and Fine Chemical Engineering, Guangzhou 510665, China

Received date: 2019-08-09

Online published: 2019-12-13

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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．

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

本文引用格式

王思宏 , 张敬东 , 尹秀梅 , 李东浩 , 阚玉和 , 胡伟 . 6-(4-氯苯氧基)四唑并[5,1-a]酞嗪的核磁共振谱峰归属[J]. 波谱学杂志, 2020 , 37(3) : 390 -398 . DOI: 10.11938/cjmr20192776

Abstract

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.

Key words： liquid-state NMR; structural assignment; 2D NMR; ¹⁵N NMR; 6-(4-chlorophenoxy)-tetrazolo[5,1-a]phthalazine; density functional theory calculation

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