The molecular structure of [1,2,5]oxadiazolo[3′,4′ : 3,4]-5α-pregn-16-en-20-one (HS974). Crystal structure and NMR investigations

Abstract

The molecular structure of the steroid [1,2,5]oxadiazolo[3′,4′ : 3,4]-5α-pregn-16-en-20-one has been determined by single-crystal X-ray diffraction analysis in the solid state and by ¹H and ¹³C, 1D and 2D homo- and proton-detected-hetero-nuclear NMR spectroscopy in the solution state. The proton–proton distances in solution were derived from a 2D-NOESY build-up experiment and found to be in good agreement with those in the solid-state structure, obtained from X-ray diffraction data.