Short Communications

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

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.

Cite this article

WANG Si-hong , ZHANG Jing-dong , YIN Xiu-mei , LI Dong-hao , KAN Yu-he , HU Wei . NMR Assignments of 6-(4-chlorophenoxy)-tetrazolo[5,1-a]phthalazine[J]. Chinese Journal of Magnetic Resonance, 2020 , 37(3) : 390 -398 . DOI: 10.11938/cjmr20192776

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