20.500.12556/RUL-117162 Razvoj programske opreme za določevanje struktur organskih molekul na podlagi IR in 1H NMR spektroskopije Development of software for structure elucidation of organic molecules based on IR and 1H NMR spectroscopy V diplomskem delu smo se ukvarjali z osnovami modernih spektroskopskih metod ter kako s pridobljenimi spektroskopskimi podatki ugotoviti strukturo molekul s pomočjo računalnika. V ta namen smo naredili izpis 1H NMR, IR in MS spektrov izbranih organskih molekul. Izpis je služil kot osnova za razvoj pravil algoritma, ki bi iz teh podatkov neposredno določil strukturo molekule. Algoritem smo razvili v sodelovanju s kolegi s Fakultete za računalništvo in informatiko, Univerze v Ljubljani. Poleg tega smo sintetizirali 3-metoksi-1H-indol-2-karboksilino kislino, ki je ključen gradnik nedavno odkritega naravnega produkta Cephalnadola C, ki je bil najden v metanolnem ekstraktu tajvanske rastline Cephalanceropsis gracilis. In this diploma thesis we investigated the basics of modern spectroscopy methods and how the information obtained from them can be used in computer assisted structure elucidation. For this purpose, 1H NMR, IR and MS spectra of the selected organic compounds were extracted. This served as the basis for the development of rules for the algorithm that would resolve the structure of the molecule from this data. The algorithm was developed in collaboration with colleagues from the Faculty of Computer and Information Science, University of Ljubljana. Additionally, we synthesized 3-methoxy-1H-indole-2-carboxylic acid, a key building block for the synthesis of the recently discovered natural product Cephalnadol C found in the methanolic extract of the Taiwanese plant Cephalanceropsis gracilis. 1H NMR spektroskopija IR spektroskopija kemoinformatika reševanje spektrov organska sinteza 1H NMR spectroscopy IR spectroscopy cheminformatics structure elucidation organic synthesis true false false Slovenski jezik Angleški jezik Diplomsko delo/naloga 2020-06-26 10:25:01 2020-06-26 10:25:08 2022-08-29 03:41:35 0000-00-00 00:00:00 2020 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 6266 21013251 Jakos_Jure_-_Razvoj_programske_opreme_za_dolocevanje_struktur_organskih_molekul_na_podlagi_IR_in.pdf Jakos_Jure_-_Razvoj_programske_opreme_za_dolocevanje_struktur_organskih_molekul_na_podlagi_IR_in.pdf 1 62C152B2CE0153F94EBDA31664268B55 68e20ca0e24c55d498c68bb497c2354fad0798f8a6090c593eec0b3db7d70cdb 1d2cc811-a1b9-11eb-a523-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=130964 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0