Structure Confirmation of Quinazolinone and Hydroindole Using Residual Dipolar Couplings From Polyarylisocyanide Liquid Crystal

• DOI: 10.1002/mrc.5526
• Publication Date: 2025-05-06T09:51:28Z
• Authors: Gao‐Wei Li; Shuai‐Hua Shi; Shu‐Sen Li; Xiao‐Juan Wang; Yuan‐Yuan Gao; Lan‐Tao Liu; Xinxiang Lei
• Keywords: Quinazolinone; Residual dipolar coupling; Diastereomer

ABSTRACT Determining the constitution and configuration is a critical step in characterizing structure of small molecules. In addition to classical nuclear magnetic resonance (NMR) method conducted isotropic solutions, emerging anisotropic NMR parameters such as residual dipolar couplings (RDCs) were also employed clarify structures organic These RDCs not only confirmed that unexpectedly synthesized product was quinazolinone but validated relative diastereoisomeric hydroindole polyarylisocyanide lyotropic liquid crystalline solution through induction anisotropy. Singular value decomposition (SVD) fit experimental RDC data against low‐energy conformational sets an unexpected synthetic product, which calculated using density functional theory (DFT). This analysis aimed identify correct molecular connection sites. Furthermore, applied determine between two possible diastereoisomers.