diplomsko delo
Jure Jakoš (Author), Martin Gazvoda (Mentor)

Abstract

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.

Keywords

spektroskopske metode;infrardeča spektroskopija;jedrska magnetna resonanca;NMR;kemoinformatika;reševanje spektrov;organska sinteza;organske spojine;diplomske naloge;

Data

Language: Slovenian
Year of publishing:
Typology: 2.11 - Undergraduate Thesis
Organization: UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher: [J. Jakoš]
UDC: 543.42:004.4:547(043.2)
COBISS: 21013251 Link will open in a new window
Views: 857
Downloads: 295
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Other data

Secondary language: English
Secondary title: Development of software for structure elucidation of organic molecules based on IR and 1H NMR spectroscopy
Secondary abstract: 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.
Secondary keywords: NMR spectroscopy;IR spectroscopy;cheminformatics;structure elucidation;organic synthesis;
Type (COBISS): Bachelor thesis/paper
Study programme: 1000374
Embargo end date (OpenAIRE): 1970-01-01
Thesis comment: Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo, VSŠ Kemijska tehnologija
Pages: 37 str.
ID: 11866322