Direct structural comparison of a rigid cyclic peptidic scaffold using crystallography and NMR in strained PH polymer gels

Christopher J. Arnusch, Johannes H. Ippel, Huub Kooijman, Anthony L. Spek, Rob M.J. Liskamp, Johan Kemmink, Roland J. Pieters

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

A 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 [DG]DMSO was applied to ex-tract 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.

Original languageEnglish
Pages (from-to)4501-4507
Number of pages7
JournalEuropean Journal of Organic Chemistry
Issue number23
DOIs
StatePublished - 1 Aug 2010
Externally publishedYes

Keywords

  • Amino acids
  • Nmr spectroscopy
  • Peptides
  • Structure elucidation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry

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