Small molecule NMR in pharmaceutical sciences

Thomas R. Williamson and Brian L. Marquez, “Small molecule NMR in pharmaceutical sciences” Magn. Reason. Chem., 2017 55 (4), 252



Nuclear Magnetic Resonance or NMR spectroscopy, as a tool for the characterization of small molecules, has been in practice for many decades, dating back in the literature to the 1950's with the first published spectrum of ethanol. The decades following the initial observance of these ‘resonances’ have been prolific with significant breakthroughs that have enhanced our ability to thoroughly explore the nature of molecular structure. NMR is unique among spectroscopic techniques in that it can provide direct atom‐to‐atom connectivity information, an attribute that is shared only by X‐ray crystallographic methods. Some of these advancements are obvious to the multitudes of users, higher field strengths, pulsed field gradients, and cryogenic probes to name a few. However, there have also been significant improvements within other disciplines, such as electronics and signal processing, that have allowed our field to become the primary tool for understanding structure over a very short period of time <70 years. These advances in NMR spectroscopy have contributed to the technique influencing nearly all aspects dealing with chemistry in the small molecule industry setting. Indeed, experiments that were initially deemed accessible only by ‘experts’ are now available on walk‐up instruments in everyday discovery and process development chemistry laboratories throughout the world.


Aside from the significant technological advances that have been observed through the last half century, there have also been numerous cutting edge experimentalists who have driven NMR spectroscopy into other disciplines that are not considered ‘typical’ for an NMR spectroscopist. The study of the metabolome, on‐line reaction monitoring, determination of absolute configuration, etc. These innovations have flooded the pages of this journal, amply demonstrating that NMR is a tool that continues to grow in both scope and the impact of scientific contributions throughout the small molecule industry.


Within this special issue of MRC, we have found ourselves again seeing some of the exceptional work that scientists are doing in the small molecule realm. Examples vary from the use of low‐field NMR systems, absolute configuration techniques, chemical reaction monitoring, and the development of enhanced pulse sequence techniques to allow the user to augment their ability to interrogate small molecule structure.


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