Determination of substitution sites in monosubstituted five-membered aromatic heterocycles |
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| Authors: | Schraml Jan Kubec Roman Kučerová Petra |
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| Institution: | 1. Institute of Chemical Process Fundamentals of the ASCR, v.v. i., Rozvojová 135, 165 02 Prague 6, Czech Republic;2. Department of Applied Chemistry, University of South Bohemia, Brani?ovská 31, 370 05 ?eské Budějovice, Czech Republic |
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| Abstract: | Similar magnitudes of proton-proton couplings across three, four, and five bonds and proton-carbon couplings across two and three bonds combined with difficult to predict substituent effects make the results of an indiscriminate use of routine (COSY, HSQC, HMBC, etc.) techniques for substitution site determination in C-monosubstituted five-membered heteroaromatics suspect. As demonstrated on two examples of natural products, the use of 1,1-ADEQUATE leads to unambiguous substitution site determination lending thus further support to suggested inclusion of 1,1-ADEQUATE data into computer-assisted structure elucidation (CASE) protocols. |
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| Keywords: | 1H NMR 13C NMR INADEQUATE 1 1‐ADEQUATE pyrrole |
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