1. NMR Assignments of 6-(4-chlorophenoxy)-tetrazolo[5,1-a]phthalazine
- Author
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WANG Si-hong, ZHANG Jing-dong, YIN Xiu-mei, LI Dong-hao, KAN Yu-he, and HU Wei
- Subjects
liquid-state nmr ,structural assignment ,2d nmr ,15n nmr ,6-(4-chlorophenoxy)-tetrazolo[5 ,1-a]phthalazine ,density functional theory calculation ,Electricity and magnetism ,QC501-766 - 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.
- Published
- 2020
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