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3-O-But-2-ynoyl-28-O′-acetylbetulin 3-O-丁-2-炔基-28-O′-乙酰基桦木蛋白
IF 0.6
Molbank Pub Date : 2023-07-04 DOI: 10.3390/m1686
Elwira Chrobak, Ewa Bębenek, Monika Kadela-Tomanek
{"title":"3-O-But-2-ynoyl-28-O′-acetylbetulin","authors":"Elwira Chrobak, Ewa Bębenek, Monika Kadela-Tomanek","doi":"10.3390/m1686","DOIUrl":"https://doi.org/10.3390/m1686","url":null,"abstract":"The aim of the work was the synthesis of a new 28-acetylbetulin derivative containing an ester group with a carbon–carbon triple bond in the C3 position. To obtain the title compound, a reaction of 28-acetylbetulin with but-2-ynoic acid was carried out according to the Steglich method. The synthetized compound was fully characterized by analyzing the nuclear magnetic resonance spectra (1H-NMR, 13C-NMR), as well as the heteronuclear single quantum coherence (HSQC), and by conducting a heteronuclear multiple bond coherence (HMBC) experiment. Infrared (IR) spectroscopy and high-resolution mass spectrometry (HRMS) were also performed. Additionally, pharmacokinetic parameters and drug similarity of the studied molecule were calculated using in silico methods.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46179657","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
(2R, 4S, 5S) 1-(4-(4-(((7-Chloroquinolin-4-yl)amino)methyl)-1H-1,2,3-triazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (2R, 4S, 5S) 1-(4-(4-(7-氯喹啉-4-基)氨基)甲基)-1H-1,2,3-三唑-1-基)-5-(羟甲基)四氢呋喃-2-基)-5-甲基嘧啶-2,4(1H,3H)-二酮
IF 0.6
Molbank Pub Date : 2023-07-03 DOI: 10.3390/m1681
Houin Kuan, Yuhan Xie, Yuzhu Guo, Alessandra Gianoncelli, G. Ribaudo, P. Coghi
{"title":"(2R, 4S, 5S) 1-(4-(4-(((7-Chloroquinolin-4-yl)amino)methyl)-1H-1,2,3-triazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione","authors":"Houin Kuan, Yuhan Xie, Yuzhu Guo, Alessandra Gianoncelli, G. Ribaudo, P. Coghi","doi":"10.3390/m1681","DOIUrl":"https://doi.org/10.3390/m1681","url":null,"abstract":"1,2,3-triazole pharmacophore is a widely recognized motif used for a variety of applications, including drug discovery, chemical biology, and materials science. We herein report the synthesis of a derivative of azidothymidine (AZT), which was combined with the 7-chloro quinoline scaffold through a 1,4-disubstituted 1,2,3-triazole. The chemical structure of the new molecule was fully characterized by Fourier transform infrared (FTIR) spectroscopy, proton nuclear magnetic resonance (1H-NMR), carbon-13 nuclear magnetic resonance (13C-NMR), heteronuclear single quantum coherence (HSQC), heteronuclear multiple bond correlation (HMBC) distortionless enhancement by polarization transfer (DEPT), correlation spectroscopy (1H-1H-COSY), ultraviolet (UV) spectroscopy, and high-resolution mass spectrometry (HRMS). Computational studies were used to predict the interaction of the synthesized compound with HIV reverse transcriptase, a target of relevance for developing new therapeutics against AIDS. The drug-likeness of the compound was also investigated by computing the physico-chemical properties that are important for the pharmacokinetic profile.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47514663","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: 1
2-(2-Fluoro-[1,1′-biphenyl]-4-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide 2 - (2-Fluoro -(1,1’联苯)4-yl) - n -丙酰胺(4-methyl-2-oxo-2H-chromen-7-yl)
IF 0.6
Molbank Pub Date : 2023-07-03 DOI: 10.3390/m1682
S. Manolov, I. Ivanov, D. Bojilov, P. Nedialkov
{"title":"2-(2-Fluoro-[1,1′-biphenyl]-4-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide","authors":"S. Manolov, I. Ivanov, D. Bojilov, P. Nedialkov","doi":"10.3390/m1682","DOIUrl":"https://doi.org/10.3390/m1682","url":null,"abstract":"Herein, we report the synthesis of 2-(2-fluoro-[1,1′-biphenyl]-4-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide in the reaction between 7-amino-4-methyl-2H-chromen-2-one and (±)-flurbiprofen. The newly-obtained bio-functional hybrid compound was fully characterized via 1H, 13C NMR, UV, and mass spectral data.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42563339","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 4-Nitrophenol and 2,1,3-Benzoselenadizole 4-硝基苯酚与2,1,3-苯并硒二唑的共结晶
IF 0.6
Molbank Pub Date : 2023-07-03 DOI: 10.3390/m1685
H. Lan, S. Miao, Weizhou Wang
{"title":"Cocrystal of 4-Nitrophenol and 2,1,3-Benzoselenadizole","authors":"H. Lan, S. Miao, Weizhou Wang","doi":"10.3390/m1685","DOIUrl":"https://doi.org/10.3390/m1685","url":null,"abstract":"The 1:1 cocrystal of 4-nitrophenol (NP) and 2,1,3-benzoselenadiazole (BSA) was successfully synthesized. The X-ray single-crystal diffraction analysis revealed that the structure contained a [Se–N]2 cyclic supramolecular synthon. The synthons were connected into a one-dimensional ribbon by O–H···N hydrogen bonds and N–Se···O chalcogen bonds. Furthermore, adjacent ribbons were stabilized by the π···π stacking interactions between two 2,1,3-benzoselenadiazole molecules, leading to the formation of a two-dimensional network.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45286322","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
Hexakis(μ-3-aminopropanethiolato-1κ6N,S:2κ3S;3κ6N,S:2κ3S)cadmium(II)dirhodium(III) Dibromide Tetrahydrate 六(μ-3-氨基丙烷-1 - κ 6n,S:2 - κ 3s;3 - κ 6n,S:2 - κ 3s)镉(II)二溴化四水合物dihodium (III)
IF 0.6
Molbank Pub Date : 2023-07-03 DOI: 10.3390/m1684
M. Kouno, N. Yoshinari, Tatsuhiro Kojima, T. Konno
{"title":"Hexakis(μ-3-aminopropanethiolato-1κ6N,S:2κ3S;3κ6N,S:2κ3S)cadmium(II)dirhodium(III) Dibromide Tetrahydrate","authors":"M. Kouno, N. Yoshinari, Tatsuhiro Kojima, T. Konno","doi":"10.3390/m1684","DOIUrl":"https://doi.org/10.3390/m1684","url":null,"abstract":"Cadmium(II) complexes with thiolate ligands have received considerable attention because of their intriguing structural features and relevance to metalloproteins. In this study, a new cadmium(II)–rhodium(III) trinuclear complex, [Cd{Rh(apt)3}2]Br2·4H2O (1, apt = 3-aminopropanethiolate), was synthesized by the reaction of fac-[Rh(apt)3] with cadmium bromide. Compound 1 was characterized using elemental analysis, X-ray fluorescence and IR spectroscopies, and powder X-ray diffraction study. Single-crystal X-ray analysis revealed that the cadmium(II) center in 1 was surrounded by six thiolato S atoms from two fac-[Rh(apt)3] units.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42571025","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
Benzo[1,2-d:4,5-d′]bis([1,2,3]thiadiazole)-4-carbonitrile 苯并[1，2-d:4,5-d′]双（[1，2，3]噻二唑）-4-碳腈
IF 0.6
Molbank Pub Date : 2023-07-03 DOI: 10.3390/m1683
T. Chmovzh, Timofey A. Kudryashev, Karim S. Gaisin, O. Rakitin
{"title":"Benzo[1,2-d:4,5-d′]bis([1,2,3]thiadiazole)-4-carbonitrile","authors":"T. Chmovzh, Timofey A. Kudryashev, Karim S. Gaisin, O. Rakitin","doi":"10.3390/m1683","DOIUrl":"https://doi.org/10.3390/m1683","url":null,"abstract":"Electron-withdrawing heterocyclic units are found in most organic optoelectronic materials. Benzo[1,2-d:4,5-d′]bis([1,2,3]thiadiazole) is an interesting new heterocyclic system, the chemical properties of which are much less studied than other fused thiadiazoles. Cyano derivatives of electron-accepting heterocycles are known as potential components of photoluminescent materials. In this communication, benzo[1,2-d:4,5-d′]bis([1,2,3]thiadiazole)-4-carbonitrile was successfully obtained via the cyanation of 4-bromobenzo[1,2-d:4,5-d′]bis([1,2,3]thiadiazole) with copper(I) cyanide in DMF. The structure of the newly synthesized compound was established by means of elemental analysis, high-resolution mass spectrometry, 1H and 13C NMR, and IR spectroscopy.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45707813","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
(E)-N-(3-(5-(3-Acetamidopropyl)-3,6-dioxopiperazin-2-yl)propyl)-5-hydroxy-3-methylpent-2-enamide （E） -N-（3-（5-（3-乙酰氨基丙基）-3,6-二氧哌嗪-2-基）丙基）-5-羟基-3-甲基戊-2-烯酰胺
IF 0.6
Molbank Pub Date : 2023-07-01 DOI: 10.3390/m1680
Gagan Preet, Rishi Vachaspathy Astakala, J. E. Rajakulendran, E. Oluwabusola, R. Ebel, M. Jaspars
{"title":"(E)-N-(3-(5-(3-Acetamidopropyl)-3,6-dioxopiperazin-2-yl)propyl)-5-hydroxy-3-methylpent-2-enamide","authors":"Gagan Preet, Rishi Vachaspathy Astakala, J. E. Rajakulendran, E. Oluwabusola, R. Ebel, M. Jaspars","doi":"10.3390/m1680","DOIUrl":"https://doi.org/10.3390/m1680","url":null,"abstract":"The Atacama Desert is an unexplored habitat with interesting possibilities for natural product chemistry due to the adaptations employed by microorganisms to survive the extreme salinity and high UV radiation present. Several soil samples were collected over the course of a few years in locations across the desert from which microorganisms were isolated. This paper reports on the isolation and structural characterisation, using LC-MS, and 1D and 2D NMR, of a new diketopiperazine that came from one of the fungi isolated from the Atacama Desert.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41433104","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
(±)-N-(1,2-Bis(3,4-dimethoxyphenyl)ethyl)-2-(2-fluoro-[1,1′-biphenyl]-4-yl)propanamide （±）-N-（1,2-双（3,4-二甲氧基苯基）乙基）-2-（2-氟-[1，1'-联苯]-4-基）丙酰胺
IF 0.6
Molbank Pub Date : 2023-06-30 DOI: 10.3390/m1679
S. Manolov, D. Bojilov, I. Ivanov, P. Nedialkov
{"title":"(±)-N-(1,2-Bis(3,4-dimethoxyphenyl)ethyl)-2-(2-fluoro-[1,1′-biphenyl]-4-yl)propanamide","authors":"S. Manolov, D. Bojilov, I. Ivanov, P. Nedialkov","doi":"10.3390/m1679","DOIUrl":"https://doi.org/10.3390/m1679","url":null,"abstract":"The title compound, (±)-N-(1,2-bis(3,4-dimethoxyphenyl)ethyl)-2-(2-fluoro-[1,1′-biphenyl]-4-yl)propanamide, was obtained for the first time from 1,2-bis(3,4-dimethoxyphenyl) ethan-1-amine and (±)-flurbiprofen in one step. The newly synthesized bio-functional hybrid compound was fully characterized using 1H, 13C-NMR, UV, and mass spectral data.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46206607","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-(N-allylsulfamoyl)-N-propylbenzamide 2 - (N-allylsulfamoyl) -N-propylbenzamide
IF 0.6
Molbank Pub Date : 2023-06-30 DOI: 10.3390/m1678
Ayoub El mahmoudi, K. Chkirate, Loubna Mokhi, J. Mague, K. Bougrin
{"title":"2-(N-allylsulfamoyl)-N-propylbenzamide","authors":"Ayoub El mahmoudi, K. Chkirate, Loubna Mokhi, J. Mague, K. Bougrin","doi":"10.3390/m1678","DOIUrl":"https://doi.org/10.3390/m1678","url":null,"abstract":"In this work, a new compound, 2-(N-allylsulfamoyl)-N-propylbenzamide, has been synthesized via a tandem one-pot reaction under sonication. The rotational orientations of the allylsulfamoyl and the amide groups in the title molecule, C13H18N2O3S, are partly determined by an intramolecular N—H···O hydrogen bond. In the crystal, a layer structure is generated by N—H···O and C—H···O hydrogen bonds plus C—H···π (ring) interactions. A Hirshfeld surface analysis indicates that the most important contributions to crystal packing are from H···H (59.2%), H···O/O···H (23.5%), and H···C/C···H (14.6%) interactions. The optimized structure calculated using density functional theory at the B3LYP/6–311 G (d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 5.3828 eV.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47772456","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
N,N′-Dibutyloxamide N, N′-Dibutyloxamide
IF 0.6
Molbank Pub Date : 2023-06-29 DOI: 10.3390/m1677
E. Podda, Eleanor Dodd, M. Arca, M. Aragoni, V. Lippolis, Simon J. Coles, Anna Pintus
{"title":"N,N′-Dibutyloxamide","authors":"E. Podda, Eleanor Dodd, M. Arca, M. Aragoni, V. Lippolis, Simon J. Coles, Anna Pintus","doi":"10.3390/m1677","DOIUrl":"https://doi.org/10.3390/m1677","url":null,"abstract":"N,N′-dibutyloxamide (1) was prepared by reacting diethyloxalate with n-butylamine in ethyl alcohol and characterized by microanalytical techniques, FT-IR, and NMR spectroscopy. Crystals suitable for single crystal X-ray diffraction (SC-XRD) were obtained from an acetonitrile solution of 1, and the structural characterization showed the presence of intermolecular hydrogen bonding interactions.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44905110","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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