Molecular structure from a single NMR experiment.

A procedure is described for determining the structure of a small molecule from a single NMR experiment. Several standard NMR sequences are combined so that the essential structural information is obtained in just one pass. Two-dimensional (13)C-(13)C correlations ("INADEQUATE"), single- and multiple-bond (13)C-(1)H correlations, and the conventional (13)C spectrum are recorded in parallel, making use of separate receiver channels for acquisition of (13)C and (1)H signals. The natural-abundance (13)C-(13)C correlation measurements employ a high-sensitivity cryogenically cooled probe, optimized for (13)C detection. An extension of this "all-in-one" sequence with three parallel receivers permits the corresponding natural-abundance (15)N spectra to be included.