ASAP J. Am. Chem. Soc., ASAP Article, 10.1021/ja8036492

Molecular Structure from a Single NMR Experiment

E̅riks Kupče† and Ray Freeman*‡

Abstract:
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 13C−13C correlations (“INADEQUATE”), single- and multiple-bond 13C−1H correlations, and the conventional 13C spectrum are recorded in parallel, making use of separate receiver channels for acquisition of 13C and 1H signals. The natural-abundance 13C−13C correlation measurements employ a high-sensitivity cryogenically cooled probe, optimized for 13C detection. An extension of this “all-in-one” sequence with three parallel receivers permits the corresponding natural-abundance 15N spectra to be included.