Direct Structural Comparison of a Rigid Cyclic Peptidic Scaffold Using Crystallography and NMR in Strained PH Polymer Gels

Abstract

AbstractA small series of biaryl ether containing cyclic peptidic scaffolds was synthesized and cyclized by an SNAr reaction. The structure of one rigid scaffold was solved by X‐ray crystallography and also determined in solution by NMR spectroscopy. Molecular alignment of the peptidic scaffold in strained PH polymer gels in [D6]DMSO was applied to extract residual dipolar couplings (RDCs). The RDC values were used to obtain a structure that was compared to the crystal structure. Good correlation was obtained, indicating that the RDC method represents a very precise structure determination method for small organic molecules in solution.