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4,5-Dimethylfuro[3,4-d]pyridazin-1(2H)-one 4,5-二甲基呋喃并[3,4-d]哒嗪-1(2H)-酮
Molbank Pub Date : 2024-02-20 DOI: 10.3390/m1776
K. A. Gomonov, V. V. Pelipko, Igor A. Litvinov, R. Baichurin, S. V. Makarenko
{"title":"4,5-Dimethylfuro[3,4-d]pyridazin-1(2H)-one","authors":"K. A. Gomonov, V. V. Pelipko, Igor A. Litvinov, R. Baichurin, S. V. Makarenko","doi":"10.3390/m1776","DOIUrl":"https://doi.org/10.3390/m1776","url":null,"abstract":"The synthesis of previously unknown 4,5-dimethylfuro[3,4-d]pyridazin-1(2H)-one has been proposed and structurally characterized via a single-crystal X-ray diffraction analysis, 1H, 13C–{1H}, 1H–13C HMQC, and 1H–13C HMBC NMR spectroscopy, and IR spectroscopy.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"327 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140448101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sumatriptan Succinate Hemi(Ethanol Solvate) 琥珀酸舒马曲普坦半乙醇溶液
Molbank Pub Date : 2024-01-26 DOI: 10.3390/m1766
Petr A. Buikin, A. Vologzhanina, Alexander A. Korlyukov
{"title":"Sumatriptan Succinate Hemi(Ethanol Solvate)","authors":"Petr A. Buikin, A. Vologzhanina, Alexander A. Korlyukov","doi":"10.3390/m1766","DOIUrl":"https://doi.org/10.3390/m1766","url":null,"abstract":"1-(3-(2-(Dimethylammonio)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide succinate (sumatriptan succinate, HSum+·HSucc−) is a serotonin receptor agonist used to treat migraines. By the recrystallization of this substance from ethanol, its hemi(ethanol solvate), HSum+·HSucc−·0.5EtOH, was obtained. The solid was characterized by X-ray diffraction and FT-IR spectroscopy. In HSum+·HSucc−·0.5EtOH, solvent molecules link succinate anions into infinite O–H…O bonded chains, which are further connected by N–H…O interactions with cations into H-bonded layers.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"45 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140494261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of Substituted Pyrrole Derivatives Based on 8-Azaspiro[5.6]dodec-10-ene Scaffold 基于 8-氮杂螺[5.6]十二-10-烯支架的取代吡咯衍生物的合成
Molbank Pub Date : 2024-01-25 DOI: 10.3390/m1765
Ildar R. Iusupov, V. Tafeenko, A. Altieri, A. Kurkin
{"title":"Synthesis of Substituted Pyrrole Derivatives Based on 8-Azaspiro[5.6]dodec-10-ene Scaffold","authors":"Ildar R. Iusupov, V. Tafeenko, A. Altieri, A. Kurkin","doi":"10.3390/m1765","DOIUrl":"https://doi.org/10.3390/m1765","url":null,"abstract":"This work describes the synthesis of spirocyclic compounds based on 8-azaspiro[5.6]dodec-10-ene. Diastereomerically pure pyrrole derivatives were prepared from the spirocyclic 1,2,3-triazole using a coupling reaction. The resulting compounds were characterized via 1H and 13C NMR spectroscopy and HRMS, and the crystallographic characteristics of one of them were studied via X-ray diffraction.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"32 23","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139598206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
(2-[4-Methylpyrazol-1-yl]phenyl)platinum(II) (1,3-bis[1-methyl-1H-pyrazol-4-yl]propane-1,3-dione) (2-[4-甲基吡唑-1-基]苯基)铂(II) (1,3-双[1-甲基-1H-吡唑-4-基]丙烷-1,3-二酮)
Molbank Pub Date : 2024-01-24 DOI: 10.3390/m1764
Tatiana S. Vlasova, Yulia E. Romanova, Ilya V. Taidakov, Stanislav A. Paveliev
{"title":"(2-[4-Methylpyrazol-1-yl]phenyl)platinum(II) (1,3-bis[1-methyl-1H-pyrazol-4-yl]propane-1,3-dione)","authors":"Tatiana S. Vlasova, Yulia E. Romanova, Ilya V. Taidakov, Stanislav A. Paveliev","doi":"10.3390/m1764","DOIUrl":"https://doi.org/10.3390/m1764","url":null,"abstract":"In this work, the title compound was synthesized via the reaction of an aryl-substituted pyrazole with potassium tetrachloroplatinate, followed by the reaction of the postulated intermediate chloro-bridged dimer with a pyrazole-containing 1,3-diketonate ligand. The structure of the synthesized complex was established by 1H, 13C NMR spectroscopy and mass spectrometry. According to UV-Vis spectrometry studies, the obtained complex exhibits green fluorescence with a maximum at 514 nm. Based on cyclic voltammetry studies, the HOMO, LUMO and band gap values were calculated.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"34 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139599501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
1-(2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-oxoethyl) Quinolin-1-ium Bromide 1-(2-(3,5-二叔丁基-4-羟基苯基)-2-氧代乙基)喹啉-1-鎓溴化物
Molbank Pub Date : 2024-01-24 DOI: 10.3390/m1763
R. Rusew, Kostadin Iliev, V. Kurteva, B. Shivachev
{"title":"1-(2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-oxoethyl) Quinolin-1-ium Bromide","authors":"R. Rusew, Kostadin Iliev, V. Kurteva, B. Shivachev","doi":"10.3390/m1763","DOIUrl":"https://doi.org/10.3390/m1763","url":null,"abstract":"The title compound 1-(2-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxoethyl) quinolin-1-ium bromide was obtained in good yield by a facile one-pot, one-step synthetic procedure involving quinoline and an aromatic α-bromo ketone. The product was isolated using hot recrystallization from acetone/acetonitrile solution and characterized using powder and single-crystal XRD, 1D and 2D NMR, DSC, FT-IR, and HRMS analyses.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"10 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139601234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
5-(Benzoyloxymethyl)isoxazole-3-carboxylic Acid Ethyl Ester 5-(苯甲酰氧基甲基)异恶唑-3-羧酸乙酯
Molbank Pub Date : 2024-01-16 DOI: 10.3390/m1762
Cosimo Antonini, Franca M. Cordero, Fabrizio Machetti
{"title":"5-(Benzoyloxymethyl)isoxazole-3-carboxylic Acid Ethyl Ester","authors":"Cosimo Antonini, Franca M. Cordero, Fabrizio Machetti","doi":"10.3390/m1762","DOIUrl":"https://doi.org/10.3390/m1762","url":null,"abstract":"We describe here the palladium hydrogenation of ethyl 5-(benzoyloxymethyl)isoxazole-3-carboxylate. The presence of two reducible sites in the molecule, namely the benzylic-like position and the isoxazole N–O bond, creates a possible competition. The results show that under the applied conditions, ethyl (Z)-2-amino-4-oxo-2-pentanoate is obtained as the only product. Accordingly, a domino process occurs, consisting of deoxygenation to the 5-methylisoxazole derivative followed by reductive opening of the isoxazole ring. The isoxazole substrate was prepared by NaOH-catalyzed cycloaddition-condensation of ethyl nitroacetate and propargyl benzoate in water. Complete characterizations of the isoxazole and Z-enaminone derivatives are reported.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"37 23","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139528326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
5,5′-Bis[9-(2-ethylhexyl)-9H-carbazol-3-yl]-4,4′-diphenyl-2,2′-bithiazole 5,5′-Bis[9-(2-ethylhexyl)-9H-carbazol-3-yl]-4,4′-diphenyl-2,2′-bithiazole
Molbank Pub Date : 2024-01-11 DOI: 10.3390/m1761
Andreas S. Kalogirou, P. A. Koutentis
{"title":"5,5′-Bis[9-(2-ethylhexyl)-9H-carbazol-3-yl]-4,4′-diphenyl-2,2′-bithiazole","authors":"Andreas S. Kalogirou, P. A. Koutentis","doi":"10.3390/m1761","DOIUrl":"https://doi.org/10.3390/m1761","url":null,"abstract":"Stille coupling between 5,5′-dibromo-4,4′-diphenyl-2,2′-bithiazole and 9-(2-ethylhexyl)-3-(tributylstannyl)-9H-carbazole in the presence of Pd(Ph3P)2Cl2 in toluene, heated at reflux for 2 h, gave 5,5′-bis[9-(2-ethylhexyl)-9H-carbazol-3-yl]-4,4′-diphenyl-2,2′-bithiazole in 85% yield.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"32 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139533420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile Hydrochloride 9-乙基-6,6-二甲基-8-[4-(吗啉-4-基)哌啶-1-基]-11-氧代-6,11-二氢-5H-苯并[b]咔唑-3-甲腈盐酸盐
Molbank Pub Date : 2024-01-05 DOI: 10.3390/m1759
Petr A. Buikin, A. Vologzhanina, Roman A. Novikov, A. Korlyukov
{"title":"9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile Hydrochloride","authors":"Petr A. Buikin, A. Vologzhanina, Roman A. Novikov, A. Korlyukov","doi":"10.3390/m1759","DOIUrl":"https://doi.org/10.3390/m1759","url":null,"abstract":"Alectinib hydrochloride is an anticancer medication used for the first-line treatment of non-small cell lung cancer. Although it was approved for medical use ten years ago, and three polymorphs of this substance were proposed based on X-ray diffraction patterns, their crystal structures remained unknown to date. The main problem was the preparation of high quality single crystals due to the very low solubility of the salt. Herein, we report on the molecular and crystal structure of form I of alectinib hydrochloride as obtained using powder X-ray diffraction data from a laboratory source. Short Cl…N distances between the anion and the nitrogen atoms of the morpholine and benzo[b]carbazole rings indicate the positions of the H(N) atoms. As a result, the cation and anion form infinite Cl…H(N)-bonded chains.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"5 20","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139381031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
3-(4-Bromophenyl)-1-carbamothioyl-5-(2-carbamothioylhydrazinyl)-4,5-dihydro-1H-pyrazole-5-carboxylic Acid 3-(4-溴苯基)-1-氨基甲硫酰基-5-(2-氨基甲硫酰肼基)-4,5-二氢-1H-吡唑-5-羧酸
Molbank Pub Date : 2024-01-02 DOI: 10.3390/m1757
Anastasia A. Andreeva, M. Dmitriev, A. N. Maslivets
{"title":"3-(4-Bromophenyl)-1-carbamothioyl-5-(2-carbamothioylhydrazinyl)-4,5-dihydro-1H-pyrazole-5-carboxylic Acid","authors":"Anastasia A. Andreeva, M. Dmitriev, A. N. Maslivets","doi":"10.3390/m1757","DOIUrl":"https://doi.org/10.3390/m1757","url":null,"abstract":"The reaction of 4-(4-bromophenyl)-2,4-dioxobutanoic acid with thiosemicarbazide, in a ratio of 1:2, when boiled in ethanol gives 3-(4-bromophenyl)-1-carbamothioyl-5-(2-carbamothioylhydrazinyl)-4,5-dihydro-1H-pyrazole-5-carboxylic acid with a good yield. This compound was fully characterized.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"66 23","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139390042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
(5Z,9Z)-14-[(3,28-Dioxoolean-12-en-28-yl)oxy]tetradeca-5,9-dienoic Acid with Cytotoxic Activity 具有细胞毒性的 (5Z,9Z)-14-[(3,28-二氧代齐墩果烷-12-烯-28-基)氧基]十四碳-5,9-二烯酸
Molbank Pub Date : 2024-01-02 DOI: 10.3390/m1758
R. A. Tuktarova, L. Dzhemileva, U. Dzhemilev
{"title":"(5Z,9Z)-14-[(3,28-Dioxoolean-12-en-28-yl)oxy]tetradeca-5,9-dienoic Acid with Cytotoxic Activity","authors":"R. A. Tuktarova, L. Dzhemileva, U. Dzhemilev","doi":"10.3390/m1758","DOIUrl":"https://doi.org/10.3390/m1758","url":null,"abstract":"For the first time, a synthetic analogue of natural (5Z,9Z)-dienoic acid has been synthesized in the form of a hybrid molecule containing a fragment of oleanolic acid and (5Z,9Z)-tetradeca-5.9-dienedicarboxylic acid, synthesized using a new reaction of Ti-catalyzed homo-cyclomagnesiation 1,2-dienes. The high cytotoxic activity of (5Z,9Z)-14-[(3,28-dioxoolean-12-en-28-yl)oxy]tetradeca-5,9-dienoic acid against tumor cells Jurkat, K562, U937 and HL60 was established. This compound is also an inducer of apoptosis, affects the cell cycle and inhibits human topoisomerase I.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"118 44","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139391423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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