Experimental investigation of the structure of compound 7-methoxy-8-(3- methylbut-2-en-1-yl)-2H-chromen-2-one

Abstract

This study includes elucidating the structure of a coumarin derivative compound obtained from the imperatoria ostruthium plant and investigating the usage areas of this compound. For this porpose, the liquid from this plant was used to prepare single crstals. The prepared single crystal sample was placed against the X-Ray. Masterwort is used as a flavouring for various liqueurs and bitters. Its roots and leaves have been used in the traditional Austrian medicine internally (as tea, liqueurs and wine) and externally (as fumigation, tincture or incense) for treatment of disorders of the gastrointestinal tract, skin, respiratory tract, cardiovascular system, infections, fever, flu and colds. The plant is a source of coumarin, including oxypucedanin, ostruthol, imperatorin, osthole, isoimperatorin, and ostruthin. In this study, some biological properties of the title compound obtained from the plant, which is widely used in the pharmaceutical industry, are mentioned. Structure solution and refinement were carried out with the help of the data obtained from the diffraction pattern. After the completion of the structure, the geometric parameters of the structure are released with various software programs. The cif (crystalographic information file) input file prepared for the surface analysis of the structure was also used in the CrsytalExplorer program. XRD analysis and analysis of Hirshfeld surfaces showed that this structure crystalizes in triclinic crystal system and P-1 space group. The structure data prepared with a colourless prism single crystal sapmle. The ADME scores revealed that the title molecule has a high gastrointestinal absorption (GI) and that it is not a substrate for P-glycoprotein (Pgp).