Structural Analysis of Organic Compounds: NMR spectroscopy enables the determination of the chemical environments of hydrogen, carbon, and other atoms within molecules, while also facilitating the analysis of the three-dimensional structures of complex molecules—such as natural products and pharmaceutical compounds.

Study on Reaction Mechanisms: NMR spectroscopy facilitates the tracking of dynamic chemical reaction processes, including the detection of reaction intermediates and the analysis of reaction pathways. 

Drug Design and Optimization: NMR spectroscopy supports the verification of interactions between drugs and target proteins, while guiding the modification of drug molecules—for instance, in fragment-based drug design approaches.

The Role of NMR in the Drug Discovery Phase: 

Fragment-based screening (FBS) is a key approach for identifying hit compounds, and NMR technology plays a pivotal role in this process. It enables the detection of weak interactions between small molecules and biological macromolecular targets, while providing screening techniques based on various nuclides such as ¹H or 19F. As a result, NMR has emerged as one of the core methods in FBS and is integrated throughout the entire process of lead compound discovery and optimization. Additionally, NMR technology offers high flexibility by allowing detection to be targeted at either ligands or 

Applications of NMR in drug structure confirmation and content determination: 

NMR spectra encapsulate a wealth of structural information, including the types of functional groups in compounds, their connectivity, and the count of various nuclei, making NMR one of the most critical technical tools for confirming compound structures. In pharmaceutical research and development, NMR serves multiple key roles: it enables real-time monitoring of the synthesis process of drug molecules, ensuring the accuracy of each synthetic step; facilitates structural characterization and quantitative analysis of active pharmaceutical ingredients (APIs), related impurities, degradation products, and excipients—critical for ensuring drug quality and stability; and through various selective experimental methods, can directly analyze the composition of impurities in APIs, even at trace levels, which is vital for meeting regulatory standards. Beyond traditional ¹H and ¹³C NMR spectra, specialized nuclide-based spectra such as 19F and ³¹P NMR provide unambiguous structural insights for fluorine-containing and phosphorus-containing drugs, respectively—classes of compounds widely used in modern pharmaceuticals. Moreover, NMR methods are uniquely suited to studying complex systems like

Applications of NMR in the study of higher-order structure comparison of biopharmaceuticals: 

Unlike small-molecule drugs, the higher-order structure (HOS) of biopharmaceuticals constitutes one of their critical quality attributes (CQAs), as changes in HOS can significantly impact drug stability, efficacy, safety, and immunogenicity. As a technique specialized in studying the solution structures of biological macromolecules, NMR also plays a pivotal role in researching HOS comparisons of biopharmaceuticals. Its ability to capture atomic-resolution information—coupled with high sensitivity to environmental and structural changes—renders it a promising HOS evaluation tool, favored by both industry and regulatory bodies. Additionally, it holds potential as a robust quality control tool in biopharmaceutical development and manufacturing.