New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethy1-2-thioxo-1,2,3,5,6,7-hexahydro-4H- pyrano[2,3-d]pyrimidin-4-one.

作者：Golovnev Nicolay N; Molokeev Maxim S^*; Sterkhova Irina V; Goryunov Yuriy V; Atuchin Victor V

来源：Journal of Molecular Structure, 2015, 1102: 101-107.

DOI：10.1016/j.molstruc.2015.08.046

• Bicyclic compounds
• Thiobarbiturates
• Heterocycles
• X-ray diffraction
• IR spectroscopy
• Theoretical calculations

The colorless crystals of 1,3-diethyl-7-hydroxy-5,5,7-trimethy1-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one (I) have been crystallized from the solution containing 1,3-diethyl-2-thiobarbituric acid (HDETBA) and equal volumes of concentrated HCl and acetone A possible stoichiometric reaction mechanism has been suggested. The crystal structure of I has been determined by X-ray single crystal analysis. The phase purity of the precipitate has been verified by powder X-ray diffraction analysis. Compound 1 crystallizes in the orthorhombic structure, space group P2(1)2(1)2(1), with cell parameters a = 9.7454(4), b = 11.2225(4), c = 13.9171(5) angstrom, Z = 4, V = 1522.1(1) angstrom(3). The molecules of 1 contain the bicyclic ring constructions new in thiobarbiturates. The molecules of 1 are linked by O-H center dot center dot center dot O hydrogen bonds to infinite molecule chains. The results of mass spectrometric analysis, theoretical studies and IR spectroscopy confirm the structure of I. Using the PASS software, the general pharmacological potential of 1 was analyzed.

• 出版日期2015-12-15