Structure Identification of Novel Compounds using simple IR, 1H and 13C NMR spectroscopy and Computational Tools

Kwnag-Hwi Cho, Poul Erik Hansen

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review


A simple method is suggested to identify the structure of novel compounds with basic IR, 1H, and 13C nuclear magnetic resonance (NMR) spectroscopy and computational tools. With the molecular formula obtained from high‐resolution mass spectrometry, all possible isomers are calculated. The absence or presence of particular functional groups which were inferred from IR, 1H, and 13C NMR and DEPT spectra are used to sort all the possible isomers using SMARTS code and RDKit. Then, the final structure(s) are identified by comparing the correlation between Quantum mechanically calculated 13C NMR chemical shielding constants and experimental 13C chemical shifts of molecules in consideration. We have applied this protocol to five natural compounds, the number of heavy atoms ranging from 11 to 15, and correctly identified the structures of all test cases. The limitations and further consideration are discussed. Structure Identification Process.
TidsskriftBulletin of the Korean Chemical Society
Udgave nummer1
Sider (fra-til)78-83
Antal sider6
StatusUdgivet - 2020

Bibliografisk note

Important note about the attached verison of the article (available from january 2021) : "This is the peer reviewed version of the following article: Cho, K.‐H. and Hansen, P.E. (2020), Structure Identification of Novel Compounds Using Simple IR, 1H, and 13C NMR Spectroscopy and Computational Tools. Bull. Korean Chem. Soc., 41: 78-83. doi:10.1002/bkcs.11924, which has been published in final form at This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions."


  • DFT calculations
  • Structure prediction
  • diastereomer recognition
  • spectroscopic filter

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