NMR Spectroscopy in Natural Product Structure Elucidation

Dear Colleagues,

NMR-Spectroscopy is the most important technique used in the process of structure elucidation of organic natural products. The tremendous development of sophisticated 1D and 2D-pulse techniques over the past three decades allows deep insights into the constitution, configuration, and conformation of complex organic molecules on a routine basis. The earlier bottleneck of low sensitivity and long measuring times resulting thereof has been eliminated by cryo-probes, higher field strengths, and fast acquisition techniques. In parallel, the availability of sample changers has also dramatically increased the amount of experimental data. The bottleneck nowadays can be found in the interpretation of the measured spectra despite the fact that sophisticated spectrum prediction and structure verification software is around.

The aim of this Special Issue is to highlight the recent advances in the combined application of sophisticated NMR-techniques together with computer-assisted structure elucidation tools to actual challenges in the field of organic natural products. The authors are invited to make use of programs of their choice performing, e.g., spectrum prediction, structure verification, and isomer generation applied to their structure elucidation problems based on high-level NMR-techniques. In order to accelerate the reviewing process of the original research manuscripts, all authors are encouraged on a volunteer basis to use the “CSEARCH-Robot-Referee” (https://nmrpredict.orc.univie.ac.at/molecules/robot.php) as well as the “¹³C Spectral Similarity Search” (https://nmrpredict.orc.univie.ac.at/molecules/eval.php). The resulting reports should be attached as SIs to the manuscript; furthermore, the experimental raw NMR-data can be also deposited using the NMReData-format, which is already supported by many software-vendors (see http://nmredata.org/).

Prof. Dr. Wolfgang Robien
Guest Editor

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