caa a22 4500 605545251 CHVBK 20210128100935.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00723-015-0666-3 doi (NATIONALLICENCE)springer-10.1007/s00723-015-0666-3 Figueroa-Villar José Medicinal Chemistry Group, Department of Chemistry, Military Institute of Engineering, Praça General Tibúrcio 80, Urca, 22290-270, Rio de Janeiro, RJ, Brazil aut Gated Decoupling 13C NMR Application to Determine Conformation and Unambiguous Chemical Shift of Arylidene Barbiturates [Elektronische Daten] [José Figueroa-Villar] Chemical shift assignment and conformational structure of small molecules are fundamental for their study of interaction with biological targets, like proteins and nucleic acids. Chemical shift assignments are usually obtained with the very efficient nuclear magnetic resonance (NMR) methods COSY, HSQC, HMBC, TOCSY and NOESY. When these NMR methods do not afford all information or need the results confirmation to determine the complete molecular chemical shift assignment, it is necessary to use other procedures, especially for determination of long range 1H-13C coupling constants and 13C multiplicity. In this work, it is demonstrated that Gated decoupling 13C NMR spectrum, which is a simple and easy to use method, is very appropriate to complete the unambiguous chemical shift assignment and the conformational condition of arylidene barbiturates. The NMR conformational results were also confirmed by molecular modeling. Springer-Verlag Wien, 2015 Applied Magnetic Resonance Springer Vienna 46/6(2015-06-01), 607-621 0937-9347 46:6<607 2015 46 723 https://doi.org/10.1007/s00723-015-0666-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00723-015-0666-3 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Figueroa-Villar José Medicinal Chemistry Group, Department of Chemistry, Military Institute of Engineering, Praça General Tibúrcio 80, Urca, 22290-270, Rio de Janeiro, RJ, Brazil aut NATIONALLICENCE 773 0- Applied Magnetic Resonance Springer Vienna 46/6(2015-06-01), 607-621 0937-9347 46:6<607 2015 46 723