Proton fingerprints portray molecular structures: enhanced description of the 1H NMR spectra of small molecules

J Org Chem. 2013 Oct 4;78(19):9963-8. doi: 10.1021/jo4011624. Epub 2013 Sep 6.

Abstract

The characteristic signals observed in NMR spectra encode essential information on the structure of small molecules. However, extracting all of this information from complex signal patterns is not trivial. This report demonstrates how computer-aided spectral analysis enables the complete interpretation of 1D (1)H NMR data. The effectiveness of this approach is illustrated with a set of organic molecules, for which replicas of their (1)H NMR spectra were generated. The potential impact of this methodology on organic chemistry research is discussed.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chemistry, Organic
  • Computer Simulation
  • Galactitol / chemistry
  • Hydrogen Bonding
  • Lysine / analysis*
  • Lysine / chemistry
  • Magnetic Resonance Spectroscopy / methods*
  • Molecular Structure
  • Principal Component Analysis
  • Protons

Substances

  • Protons
  • Galactitol
  • Lysine