Aim. To analyze the alkyl-, heterylderivatives of 7'-((4-ethyl-5-thio-4H-1,2,4-triazoles-3-yl)methyl)theophylline their mother substance has been synthesized and its interaction with halogenalkane and halogenheteryle has been carried out.Methods and results. The physical and chemical properties of the obtained compounds have been studied and their structures have been confi rmed by elemental analysis, infrared spectrometry, 1 H NMR spectrometry, UV spectrophotometry and gas chromatography mass spectrometry. Preliminary computer study of acute toxicity and biological activity has been also carried out.Results and their discussion. Theophylline was used as starting substance from which through series successive stages of transformation (electrophilic substitution reaction, hydrazinolysis, etherifi cation and intramolecular alkaline heterocyclisation) starting thiol and alkyl derivatives were obtained. Alkyl derivatives were obtained in propanol-1 with heating. Synthesized substances were crystallized from methanol.Signals of methyl groups of theophylline, N 7 -CH 2 -groups, thioalkyl fragments are fi xed in 1 H NMR spectrum of obtained compound. Protons of the S-alkyl fragments resonate in a strong fi eld as a multiplet in area 1.53-1.01 ppm. Protons of N-C 2 H 5 fragment are fi xed also as a multiplet at 1.74-1.62 ppm. CH 2 -group is presented by protons signals as a singlet at 5.71 ppm. Protons of CH 3 -group of the xanthine sinton resonate at 2.95 and at 3.25 ppm.Personality of the compounds has been established using chromato-mass spectrometry. Conclusion. 13 New compounds have been obtained and their structure has been confi rmed.Indicators of computer evaluation of synthesized compounds using the PASS program have been researched. By means of prediction, results identifi ed the most perspective compounds for testing the biological activity in vitro. During the analysis of obtained results, it was able to establish that obtained compounds possess different types of biological activity. Diuretic and analeptic activities dominate among the most likely types of that predicted activities for all 13 compounds.
Синтез і фізико-хімічні дослідження алкіл-та гетерилпохідних 7'-((4-етил-5-тіо-4Н-1,2,4-тріазол-3-іл)метил)теофіліну
А. С. ГоцуляМета роботи -для дослідження алкіл-та гетерилпохідних 7'-((4-етил-5-тіо-4Н-1,2,4-тріазол-3-іл)метил)теофіліну здійснити синтез вихідної речовини й дослідити її взаємодію з галогеналканами та галогенгетерилами.Матеріали та методи. Як вихідну сполуку використали теофілін, з якого через ряд послідовних стадій (реакції електро-фільного заміщення, гідразинолізу, етерифікації та внутрішньомолекулярної лужної гетероциклізації) отримали вихідний тіол та його алкілпохідні. Алкілпохідні були синтезовані в середовищі пропанолу-1 при нагріванні. Синтезовані сполуки криста-лізовано в середовищі метанолу.Результати. Досліджено фізико-хімічні властивості сполук, що отримали, їхня будова доведена за допомогою елементного аналізу, ІЧ-спектрометрії, 1 Н ЯМР-спектрометрії, УФ-спектрофотометрії та хро...