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001-es BibID:	BIBFORM106221
035-os BibID:	(WoS)000620922300005 (Scopus)85100650802
Első szerző:	Gyöngyösi Tamás (vegyész)
Cím:	Expedited Nuclear Magnetic Resonance Assignment of Small- to Medium-Sized Molecules with Improved HSQC-CLIP-COSY Experiments / Tamás Gyöngyösi, István Timári, Davy Sinnaeve, Burkhard Luy, Katalin E. Kövér
Dátum:	2021
ISSN:	0003-2700
Megjegyzések:	Resonance assignment is a pivotal step for any nuclear magnetic resonance (NMR) analysis, such as structure elucidation or the investigation of protein-ligand interactions. Both H-1-C-13 heteronuclear single quantum correlation (HSQC) and H-1 -H-1 correlation spectroscopy (COSY) two-dimensional (2D) experiments are invaluable for H-1 NMR assignment, by extending the high signal dispersion of C-13 chemical shifts onto H-1 resonances and by providing a high amount of through-bond connectivity information, respectively. The recently introduced HSQC-CLIP(Clean In-Phase)-COSY method combines these two experiments, providing COSY correlations along the high-resolution C-13 dimension with clean in-phase multiplets. However, two experiments need to be recorded to unambiguously identify COSY cross-peaks. Here, we propose novel variants of the HSQC-CLIP-COSY pulse sequence that edit cross-peak signs so that direct HSQC responses can be distinguished from COSY relay peaks, and/or the multiplicities of the C-13 nuclei are reflected, allowing the assignment of all the peaks in a single experiment. The advanced HSQC-CLIP-COSY variants have the potential to accelerate and simplify the NMR structure-elucidation process of both synthetic and natural products and to become valuable tools for high-throughput computer-assisted structure determination.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk NMR spektroszkópia szerkezetvizsgálat CLIP-COSY HSQC NMR spectroscopy peptide structure elucidation
Megjelenés:	Analytical Chemistry. - 93 : 6 (2021), p. 3096-3102. -
További szerzők:	Timári István (1989-) (vegyész) Sinnaeve, Davy Luy, Burkhard Kövér Katalin, E. (1956-2023) (vegyész)
Pályázati támogatás:	NKFI/OTKA NN 128368 OTKA NKFI/OTKAPD 135034 OTKA GINOP-2.3.3-15-2016-00004 GINOP GINOP-2.3.2-15-2016-00008 GINOP BO/00372/20/7 MTA ÚNKP-20-5-DE-262
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