caa a22 4500 445324864 CHVBK 20180317142717.0 cr unu---uuuuu 170323e20110401xx s 000 0 eng 10.1007/s10858-011-9494-4 doi (NATIONALLICENCE)springer-10.1007/s10858-011-9494-4 Two-dimensional concurrent HMQC-COSY as an approach for small molecule chemical shift assignment and compound identification [Elektronische Daten] [Kaifeng Hu, William Westler, John Markley] Chemical shift assignment is the first step toward the structure elucidation of natural products and other chemical compounds. We propose here the use of 2D concurrent HMQC-COSY as an experiment for rapid chemical shift assignment of small molecules. This experiment provides well-dispersed 1H-13C peak patterns that are distinctive for different functional groups plus 1H-1H COSY connectivities that serve to identify adjacent groups. The COSY diagonal peaks, which are phased to be absorptive, resemble 1H-13C HMQC cross peaks. We demonstrate the applicability of this experiment for rapidly and unambiguously establishing correlations between different functional groups through the analysis of the spectrum of a metabolite (jasmonic acid) dissolved in CDCl3. In addition, we show that the experiment can be used to assign spectra of compounds in a mixture of metabolites in D2O. The Author(s), 2011 2D HMQC-COSY nationallicence Chemical shift assignment nationallicence Compound identification nationallicence Metabolite mixture nationallicence Hu Kaifeng National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, 53706, Madison, WI, USA aut Westler William National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, 53706, Madison, WI, USA aut Markley John National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, 53706, Madison, WI, USA aut Journal of Biomolecular NMR Springer Netherlands 49/3-4(2011-04-01), 291-296 0925-2738 49:3-4<291 2011 49 10858 https://doi.org/10.1007/s10858-011-9494-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10858-011-9494-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hu Kaifeng National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, 53706, Madison, WI, USA aut NATIONALLICENCE 700 1- Westler William National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, 53706, Madison, WI, USA aut NATIONALLICENCE 700 1- Markley John National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, 53706, Madison, WI, USA aut NATIONALLICENCE 773 0- Journal of Biomolecular NMR Springer Netherlands 49/3-4(2011-04-01), 291-296 0925-2738 49:3-4<291 2011 49 10858 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer