Digital NMR Profiles as Building Blocks: Assembling <sup>1</sup>H Fingerprints of Steviol Glycosides
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Abstract
This report describes a fragment-based
approach to the examination
of congeneric organic compounds by NMR spectroscopy. The method combines
the classic interpretation of 1D- and 2D-NMR data sets with contemporary
computer-assisted NMR analysis. Characteristic NMR profiles of key
structural motifs were generated by <sup>1</sup>H iterative full spin
analysis and then joined together as building blocks to recreate the <sup>1</sup>H NMR spectra of increasingly complex molecules. To illustrate
the methodology described, a comprehensive analysis of steviol (<b>1</b>), seven steviol glycosides (<b>2</b>–<b>8</b>) and two structurally related isosteviol compounds (<b>9</b>, <b>10</b>) was carried out. The study also assessed
the potential impact of this method on relevant aspects of natural
product research including structural verification, chemical dereplication,
and mixture analysis