Abstract
The paper briefly summarizes methods to determine the structure of β-diketones with emphasis on NMR methods. Density functional calculations are also briefly treated. Emphasis is on the tautomeric equilibria of β-diketones in relation to biological effects. Relevant physical parameters such as acidity and solubility are treated. A series of biologically active molecules are treated with respect to structure (tautomerism). Characteristic molecules or groups of molecules are usnic acids, tetramic and tetronic acids, o-hydroxydibenzoylmethanes, curcumines, lupulones, and hyperforines.
Highlights
Structure determination and the presence tautomerism is important in Structuredetermination determinationand andthe thepresence presence of tautomerism is very very important in relarelato biological effects
Inclusion Complexes conversion of the enol to keto-form for R1 = R2 = 2-thienyl as 3.1 × 10−5 s−1 and for R1 = 2study is the study enclosed into thienylAand
Density functional calculations (DFT) calculations can be performed at many levels and provide a variety of details about structure, NMR, IR, UV parameters, and energy, etc
Summary
Linear β-diketones (lbdk) usually occur as a mixture of an enol-form and a diketo-form (Figure 1a), the former dominating. The dominant tautomeric form is important for the biological activity. In this case, the barrier to interconversion between the enol and the keto-form is very important. Important parameters in the discussion of biological effects are the ability of humans to take up the compounds as well as the excretion rate. Both parameters are closely related to structure. Arshad et al [9] have published an extensive review on immunosuppressive effects of natural a,b-unsaturated carbonyl-based compounds, including β-diketones.
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