11 B and 1 H- 11 B HMBC NMR as a Tool for Identification of a Boron-Containing Nucleoside Dimer.

Boron-containing compounds are commonly used in synthetic chemistry and are known to play important roles in biology. Despite the widespread relevance of boronated compounds, there have been limited methods to discover, characterize, and study them. Here, we describe the use of B NMR, including H-B HMBC, for the isolation and characterization of the boron-containing natural product diadenosine borate. Utilizing synthetic standards, we optimized coupling parameters for H-B HMBC experiments to allow for the analysis of small quantities (∼1 mg) of boron-containing compounds. This work can facilitate the broader application of B NMR to the study of boron in a range of applications, from synthetic chemistry to the role of boron in naturally occurring systems.