ENC – Experimental Nuclear Magnetic Resonance Conference

New natural products are still reported at a high rate. Their structures are usually elucidated using 1D and 2D NMR data, as well as high resolution MS spectra. However, it is not uncommon to see erroneous structures reported. In this poster we discuss the potential ways to uncover incorrect structures, as well as report a robust way to revise them, using a combination of CASE and DFT calculation. This is an attractive alternative to total synthesis, made possible by the evolution of software packages for CASE and DFT in recent years. Specific examples will be illustrated.

To close the skills gap reported in chemical sciences graduates, students need educational experiences that mimic their future careers. However, logistical and financial barriers often make such work difficult to replicate in an academic environment. In particular, NMR and other analytical data processing software have historically been difficult to implement in chemical education. In response, we present the first commercially available browser-based NMR and hyphenated chromatography/MS processing application—Spectrus JS. Designed to address the barriers presented by its predecessors, it provides a convenient and cost-effective way to deploy and access NMR and analytical data processing tools in academic environments, helping educators better equip the next generation of chemists.