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(E)-3-Heptyl-2-(4-thiomorpholinostyryl)benzo[d]thiazol-3-ium Iodide as Solvatochromic and Fluorogenic Dye for Spectroscopy Applications (E)-3-庚基-2-(4-硫代油基苯乙烯基)苯并[d]噻唑-3-碘化铵在光谱中的溶剂致变色和荧光染料应用
Molbank Pub Date : 2023-09-18 DOI: 10.3390/m1727
Aleksey A. Vasilev, Meglena I. Kandinska, Anton Kostadinov, Laura Dietz, Stanislav Baluschev
{"title":"(E)-3-Heptyl-2-(4-thiomorpholinostyryl)benzo[d]thiazol-3-ium Iodide as Solvatochromic and Fluorogenic Dye for Spectroscopy Applications","authors":"Aleksey A. Vasilev, Meglena I. Kandinska, Anton Kostadinov, Laura Dietz, Stanislav Baluschev","doi":"10.3390/m1727","DOIUrl":"https://doi.org/10.3390/m1727","url":null,"abstract":"The development of new selective fluorogenic probes for monitoring microbiological objects and cellular compartments may help to determine the mechanism of pathogenesis of new pathogens in living cells. The easy and reliable synthetic strategy for the direct preparation of chemically pure styryl dye (E)-3-heptyl-2-(4-thiomorpholinostyryl)benzo[d]thiazol-3-ium iodide is described. The photophysical properties in different solvents and in water medium neat and in the presence of the dsDNA and RNA of the dye is demonstrated and compared with that of the known structure analogue. The cellular uptake and the ability to bind cell organelles is determined. The introduction of a heptyl substituent attached to the quaternary nitrogen atom of the benzothiazole ring leads to an improvement in the photophysical properties of the dye.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"215 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135203370","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
tert-Butyl N-Hydroxycarbamate (N-Boc-Hydroxylamine) n -羟基氨基甲酸叔丁酯(N-Boc-Hydroxylamine)
Molbank Pub Date : 2023-09-18 DOI: 10.3390/m1728
R. Alan Aitken, David B. Cordes, Aidan P. McKay, Dheirya K. Sonecha
{"title":"tert-Butyl N-Hydroxycarbamate (N-Boc-Hydroxylamine)","authors":"R. Alan Aitken, David B. Cordes, Aidan P. McKay, Dheirya K. Sonecha","doi":"10.3390/m1728","DOIUrl":"https://doi.org/10.3390/m1728","url":null,"abstract":"The X-ray structure of the title compound has been determined for the first time. This features ribbons formed by two parallel chains of molecules joined by C=O···H–N hydrogen bonding, which are then cross-linked by C=O···H–O hydrogen bonds. The structure is compared to those of closely related compounds.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"220 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135206239","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
trans-3-Benzyloxycarbonylamino-1-methyl-3-(methylcarbamoyl)azetidine-1-oxide (trans-3-Benzyloxycarbonylamino-1-methyl-3) - methylcarbamoyl azetidine-1-oxide
Molbank Pub Date : 2023-09-15 DOI: 10.3390/m1726
Dayi Liu, Régis Guillot, Sylvie Robin, David J. Aitken
{"title":"trans-3-Benzyloxycarbonylamino-1-methyl-3-(methylcarbamoyl)azetidine-1-oxide","authors":"Dayi Liu, Régis Guillot, Sylvie Robin, David J. Aitken","doi":"10.3390/m1726","DOIUrl":"https://doi.org/10.3390/m1726","url":null,"abstract":"trans-3-Benzyloxycarbonylamino-1-methyl-3-(methylcarbamoyl)azetidine-1-oxide was prepared by stereoselective oxidation of the corresponding azetidine precursor. The stable molecule was characterized in a low-polarity solution by IR, 1H-NMR and 13C-NMR, and in the solid state as a co-crystal with water by X-Ray diffraction. The N-oxide function made a strong intramolecular 7-membered ring hydrogen bond with the methyl amide NH in solution and formed an intermolecular H-bond with the carbamate NH in a neighboring molecule in the solid state.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135439641","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
[6-(Furan-2-yl)-2,2′-bipyridine]bis(triphenylphosphine) Copper(I) Tetrafluoroborate [6-(呋喃-2-基)-2,2 ' -联吡啶]二(三苯基膦)四氟硼酸铜
Molbank Pub Date : 2023-09-13 DOI: 10.3390/m1724
Panagiotis Kouvatsis, Dimitrios Glykos, John C. Plakatouras, Gerasimos Malandrinos
{"title":"[6-(Furan-2-yl)-2,2′-bipyridine]bis(triphenylphosphine) Copper(I) Tetrafluoroborate","authors":"Panagiotis Kouvatsis, Dimitrios Glykos, John C. Plakatouras, Gerasimos Malandrinos","doi":"10.3390/m1724","DOIUrl":"https://doi.org/10.3390/m1724","url":null,"abstract":"A new heteroleptic Cu(I) complex, [Cu(L)(PPh3)2][BF4] (L = 6-(furan-2-yl)-2,2′-bipyridine; PPh3 = triphenylphosphine), was successfully synthesized and characterized. Its molecular structure was determined using X-ray crystallography, and NMR as well as HR-ESI-MS data confirm the compound’s integrity in solution. The complex exhibits emission solely in the solid state (λem = 576 nm) and demonstrates a photoluminescence quantum yield of 2.5%.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"18 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135781960","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
Supramolecular Self-Assembly of the Zwitterionic Sn(IV)-Porphyrin Complex 两性离子锡-卟啉配合物的超分子自组装
Molbank Pub Date : 2023-09-12 DOI: 10.3390/m1723
Nirmal Kumar Shee, Hee-Joon Kim
{"title":"Supramolecular Self-Assembly of the Zwitterionic Sn(IV)-Porphyrin Complex","authors":"Nirmal Kumar Shee, Hee-Joon Kim","doi":"10.3390/m1723","DOIUrl":"https://doi.org/10.3390/m1723","url":null,"abstract":"[Sn(OSO3)2(TPyHP)](HSO4)2∙8H2O (1), an ionic Sn(IV)-porphyrin complex, was prepared by reacting [Sn(OH2)2TPyP] with dilute sulfuric acid. X-ray structural analysis revealed that the zwitterionic [Sn(OSO3)2TPyHP]2+ species consists of two anionic axial Sn–O–SO3 units and four peripheral pyridinium moieties, with an overall dicationic charge balanced by two hydrogen sulfate (HSO4−) counter-anions. Ionic hydrogen bonding between the oxygen atoms of axial sulfato ligands and the peripheral pyridinium groups of adjacent Sn(IV)-porphyrin cations led to the formation of a 1D channel filled with counter-anions and water molecules. The supramolecular self-assembly of 1 was further characterized using various spectroscopic techniques, including 1H NMR spectroscopy, elemental analysis, ESI-mass spectrometry, UV-vis spectroscopy, fluorescence spectroscopy, FT-IR spectroscopy, thermogravimetric analysis (TGA), and powder X-ray diffractometry. The zwitterionic [Sn(OSO3)2TPyHP]2+ complex is a structurally well-defined complementary scaffold involved in supramolecular self-assembly. This novel class of ion-assembled metalloporphyrin is a potential functional porphyrin material used in ion exchange applications.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"11 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135830101","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
Cocrystal of Codeine and Cyclopentobarbital 可待因与环戊巴比妥共晶
Molbank Pub Date : 2023-09-11 DOI: 10.3390/m1722
Thomas Gelbrich, Jascha Schinke, Ulrich J. Griesser
{"title":"Cocrystal of Codeine and Cyclopentobarbital","authors":"Thomas Gelbrich, Jascha Schinke, Ulrich J. Griesser","doi":"10.3390/m1722","DOIUrl":"https://doi.org/10.3390/m1722","url":null,"abstract":"The two-component compound formed by codeine and cyclopentobarbital was produced using grinding techniques and through evaporation from alcoholic solutions. The cocrystal nature of this phase was established unequivocally through single crystal X-ray structure determination. The asymmetric unit contains one formula unit. In the cyclopentobarbital molecule, the cyclopentenyl ring is disordered over two positions related by a rotation of approximately 180° about its C—C bond to the pyrimidine ring. The two NH groups of the cyclopentobarbital molecule form N—H⋯N and N—H⋯O bonds to piperidine and hydroxyl groups, respectively, belonging to different codeine molecules. In addition, the hydroxyl and methoxy groups of neighboring codeine molecules are linked by O—H⋯O interactions, resulting in a H-bonded framework structure of codeine and cyclopentobarbital molecules. The cocrystal was also characterized using thermal analysis, X-ray powder diffraction and IR spectroscopy.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"43 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135980032","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
4a’-Hydroxy-3′,3′,5,6′,6′,7-hexamethyl-3′,4′,4a’,6′,7′,9a′-hexahydrospiro[indole-3,9′-xanthene]-1′,2,8′(1H,2′H,5′H)-trione 4a’-羟基-3’，3’，5,6’，6’，7-六甲基-3’，4’，4a’，6‘，7’，9a’-六氢螺环[吲哚-3,9’-黄嘌呤]-1’，2,8’（1H，2’H，5’H）-三酮
IF 0.6
Molbank Pub Date : 2023-09-08 DOI: 10.3390/m1721
Y. E. Ryzhkova, Varvara M. Kalashnikova, F. V. Ryzhkov, A. N. Fakhrutdinov, M. Elinson
{"title":"4a’-Hydroxy-3′,3′,5,6′,6′,7-hexamethyl-3′,4′,4a’,6′,7′,9a′-hexahydrospiro[indole-3,9′-xanthene]-1′,2,8′(1H,2′H,5′H)-trione","authors":"Y. E. Ryzhkova, Varvara M. Kalashnikova, F. V. Ryzhkov, A. N. Fakhrutdinov, M. Elinson","doi":"10.3390/m1721","DOIUrl":"https://doi.org/10.3390/m1721","url":null,"abstract":"Pseudo-multicomponent reactions (Pseudo-MCRs) have led to a variety of compounds with interesting biological properties, especially desirable in the pharmaceutical industry. The isatin nucleus could be considered a privileged scaffold for the design of biologically active substances. Dimedone is an interesting and versatile molecule for most organic transformations, especially one-pot and multicomponent reactions. Xanthene derivatives are still an attractive research field for both academia investigations and industry. In this investigation, a simple and efficient tandem Knoevenagel–Michael protocol with subsequent cyclization for the synthesis of the previously unknown 4a’-hydroxy-3′,3′,5,6′,6′,7-hexamethyl-3′,4′,4a’,6′,7′,9a′-hexahydrospiro[indole-3,9′-xanthene]-1′,2,8′(1H,2′H,5′H)-trione was elaborated. The suggested method is based on the pseudo-MCR of 5,7-dimethylisatin and dimedone. The structure of the earlier unknown compound was proven using 1H, 13C-NMR, and IR spectroscopy, mass spectrometry, and elemental analysis. To compare the developed protocol with the existing ones, unsubstituted spiro[indole-3,9′-xanthene] was synthesized. Its structure has been proven using two-dimensional (2D) NMR spectroscopy techniques.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49347865","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-Amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one 2 - ((4-Amino-5 - ((2, 4-dichlorophenoxy)甲基)4 h, 2, 4-triazol-3-yl)含硫的)1 - (5-methyl-1 - (4-nitrophenyl)的h - 1, 2, 3-triazol-4-yl) ethan-1-one
IF 0.6
Molbank Pub Date : 2023-09-06 DOI: 10.3390/m1720
Bakr F. Abdel-Wahab, A. Mabied, James C. Fettinger, A. Farahat
{"title":"2-((4-Amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one","authors":"Bakr F. Abdel-Wahab, A. Mabied, James C. Fettinger, A. Farahat","doi":"10.3390/m1720","DOIUrl":"https://doi.org/10.3390/m1720","url":null,"abstract":"The reaction of 2-bromo-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one (1) with 4-amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazole-3-thiol (2) in absolute ethanol in the presence of triethyl amine as catalyst gave 2-((4-amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one (3) in 73% yield. The structure of the title heterocycle (3) was confirmed by X-ray single crystal diffraction and spectral analyses (NMR and IR).","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48898290","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
Mono- and Dinuclear Carbonyl Dithiolene Complexes Related to the [FeFe]-Hydrogenases 与[FeFe]-氢化酶有关的单核和双核羰基二硫烯配合物
IF 0.6
Molbank Pub Date : 2023-09-06 DOI: 10.3390/m1719
Mohamed Kdider, C. Elléouet, F. Pétillon, P. Schollhammer
{"title":"Mono- and Dinuclear Carbonyl Dithiolene Complexes Related to the [FeFe]-Hydrogenases","authors":"Mohamed Kdider, C. Elléouet, F. Pétillon, P. Schollhammer","doi":"10.3390/m1719","DOIUrl":"https://doi.org/10.3390/m1719","url":null,"abstract":"The di-iron carbonyl dithiolene bridged complex [Fe2(CO)6(µ-S2C2(CO2Me)2)] (1) reacts with 1 equivalent of phosphane PR3 (R = Ph, OMe) to give, as major products, monosubstituted derivatives [Fe2(CO)5L(µ-S2C2(CO2Me)2)] (L = PPh3 (2), P(OMe)3 (3)). In the presence of an excess (3–4 equiv.) of P(OMe)3, the cleavage of 1 arises partly and a mixture of the mononuclear species [Fe(CO)(P(OMe)3)2(κ2-S2C2(CO2Me)2)] (4) and 3 is obtained. The compounds 2–4 were analyzed by IR and 1H, 31P-{1H} NMR spectroscopies. Their structures in solid state were determined by X-ray diffraction analyses, which accord with their spectroscopic characteristics.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48150251","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 N1-(3,5-Bis(trifluoromethyl)benzyl)benzene-1,2-diamine and N,N-Bis(2-nitrophenyl)-3,5-bis(trifluoromethyl)aniline N1-（3,5-双（三氟甲基）苄基）苯-1,2-二胺和N，N-双（2-硝基苯基）-3,5-双（三氟甲基）苯胺的合成
IF 0.6
Molbank Pub Date : 2023-09-04 DOI: 10.3390/m1718
Luka Ciber, Helena Brodnik, F. Požgan, J. Svete, B. Štefane, Uroš Grošelj
{"title":"Synthesis of N1-(3,5-Bis(trifluoromethyl)benzyl)benzene-1,2-diamine and N,N-Bis(2-nitrophenyl)-3,5-bis(trifluoromethyl)aniline","authors":"Luka Ciber, Helena Brodnik, F. Požgan, J. Svete, B. Štefane, Uroš Grošelj","doi":"10.3390/m1718","DOIUrl":"https://doi.org/10.3390/m1718","url":null,"abstract":"A monosubstituted benzene-1,2-diamine building block, N1-(3,5-bis(trifluoromethyl)benzyl)benzene-1,2-diamine, was prepared in two steps from commercially available 3,5-bis(trifluoromethyl)benzylamine and 1-fluoro-2-nitrobenzene, while the use of 3,5-bis(trifluoromethyl)aniline as the starting amine gave a triarylamine, N,N-bis(2-nitrophenyl)-3,5-bis(trifluoromethyl)aniline. The structures of the newly synthesized compounds were fully characterized.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49498859","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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