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Structure Identification of Novel Compounds Using Simple IR, 1 H, and 13 C NMR Spectroscopy and Computational Tools
Author(s) -
Cho KwangHwi,
Hansen Poul Erik
Publication year - 2020
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.11924
Subject(s) - chemistry , nuclear magnetic resonance spectroscopy , chemical shift , nuclear magnetic resonance crystallography , carbon 13 nmr satellite , molecule , dept , spectroscopy , mass spectrometry , computational chemistry , two dimensional nuclear magnetic resonance spectroscopy , nmr spectra database , fluorine 19 nmr , carbon 13 nmr , transverse relaxation optimized spectroscopy , proton nmr , nuclear magnetic resonance , analytical chemistry (journal) , spectral line , stereochemistry , physics , organic chemistry , chromatography , quantum mechanics , astronomy
A simple method is suggested to identify the structure of novel compounds with basic IR, 1 H, and 13 C 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, 1 H, and 13 C 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 13 C NMR chemical shielding constants and experimental 13 C 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.