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Polymorphism of an Nα-Aroyl-N-Aryl-Phenylalanine Amide: An X-ray and Electron Diffraction Study 一种 Nα-Aroyl-N-Aryl-Phenylalanine 氨基酸的多态性：X 射线和电子衍射研究
Molbank Pub Date : 2024-07-17 DOI: 10.3390/m1851
Markus Lang, Richard Goddard, Michael Patzer, Uday S. Ganapathy, Thomas Dick, A. Richter, R. W. Seidel
{"title":"Polymorphism of an Nα-Aroyl-N-Aryl-Phenylalanine Amide: An X-ray and Electron Diffraction Study","authors":"Markus Lang, Richard Goddard, Michael Patzer, Uday S. Ganapathy, Thomas Dick, A. Richter, R. W. Seidel","doi":"10.3390/m1851","DOIUrl":"https://doi.org/10.3390/m1851","url":null,"abstract":"In view of the rise of drug-resistant tuberculosis and difficult-to-treat related diseases caused by non-tuberculous mycobacteria, there is an urgent need for antimycobacterial drug discovery. Nα-aroyl-N-aryl-phenylalanine amides (AAPs) have been identified as antimycobacterial agents and are subject to lead optimization. The aim of the present study is to evaluate the impact of N-aryl ortho cyano substitution in a lead compound on the crystal and molecular structure and its in vitro activity against Mycobacterium abscessus. The title AAP can be conveniently synthesized from N-Boc-protected d-phenylalanine in two amide coupling steps using a previously established racemization-free method. Two polymorphic forms in the solid-state are described, as discovered by X-ray and electron diffraction. The introduction of a cyano group in the ortho position of the AAP N-aryl ring, however, leads to loss of in vitro activity against M. abscessus subsp. abscessus.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":" 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141829204","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
Crystal Structure of Bis(1-butyl-1-methypyrrolidinium) Perthiodicarbonate Complex 双（1-丁基-1-甲基吡咯烷鎓）过碘碳酸盐络合物的晶体结构
Molbank Pub Date : 2024-07-15 DOI: 10.3390/m1849
Noël Pinaud, Y. Danten, Mathieu Marchivie, Marcel Besnard, Isabel Cabaço, Jean Guillon
{"title":"Crystal Structure of Bis(1-butyl-1-methypyrrolidinium) Perthiodicarbonate Complex","authors":"Noël Pinaud, Y. Danten, Mathieu Marchivie, Marcel Besnard, Isabel Cabaço, Jean Guillon","doi":"10.3390/m1849","DOIUrl":"https://doi.org/10.3390/m1849","url":null,"abstract":"Bis(1-butyl-1-methypyrrolidinium) perthiodicarbonate was obtained by the reaction of carbon disulfide with 1-butyl-1-methypyrrolidinium acetate ([BmPyrro][Ac]) in the liquid phase. Structural characterization of this original complex was achieved by single-crystal X-ray diffraction (SCXRD) analysis. The asymmetric unit of the title compound, C2S6·2C9H20N, consisted of two crystallographically 1-methyl-1-butyl pyrrolidinium cations and one perthiodicarbonate anion. The complex C2S6·2C9H20N crystallized in the monoclinic space group, C 2/c, and possessed the following cell parameters: a = 16.0970(10) Å, b = 14.7140(9) Å, c = 12.3280(8) Å, α = 90°, β = 112.3730(12)°, γ = 90°, V = 2700.11 Å3, and Z = 8, Z’ = 0.5.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"14 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141646538","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
(1R,3R,5S,Z)-2-Ethylidene-6,6-dimethyl-3-vinylbicyclo[3.1.1]-heptane (1R,3R,5S,Z)-2-亚乙基-6,6-二甲基-3-乙烯基双环[3.1.1]庚烷
Molbank Pub Date : 2024-07-15 DOI: 10.3390/m1850
Zhengjie He, William A. Donaldson
{"title":"(1R,3R,5S,Z)-2-Ethylidene-6,6-dimethyl-3-vinylbicyclo[3.1.1]-heptane","authors":"Zhengjie He, William A. Donaldson","doi":"10.3390/m1850","DOIUrl":"https://doi.org/10.3390/m1850","url":null,"abstract":"(1R,3R,5S,Z)-2-ethylidene-6,6-dimethyl-3-vinylbicyclo[3.1.1]heptane was prepared by hydrovinylation of nopadiene catalyzed by a cationic Ru complex. The structure was fully characterized by 1H- and 13C-NMR spectroscopy, including 2D-COSY and 2D-NOESY spectra, optical rotation, and combustion analysis. In contrast to the previously reported 1,2-hydrovinylation of 1-vinylcycloalkenes by this catalyst, the reaction with nopadiene proceeds by 1,4-addition of ethylene.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"47 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141648648","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
(S,Z)-1,4-Bis(benzyloxy)hexa-3,5-dien-2-ol (S,Z)-1,4-双(苄氧基)己-3,5-二烯-2-醇
Molbank Pub Date : 2024-07-10 DOI: 10.3390/m1848
Akihiro Iyoshi, Yoshinori Miyazaki, Masakazu Tanaka, Atsushi Ueda
{"title":"(S,Z)-1,4-Bis(benzyloxy)hexa-3,5-dien-2-ol","authors":"Akihiro Iyoshi, Yoshinori Miyazaki, Masakazu Tanaka, Atsushi Ueda","doi":"10.3390/m1848","DOIUrl":"https://doi.org/10.3390/m1848","url":null,"abstract":"Naturally occurring carbohydrates serve as useful building blocks, and various derivatives have been employed in natural product syntheses. For instance, some aldoses can be converted to 1,3-dienes via the Wittig reaction at the anomeric carbon, accompanied by the E2 elimination of the C3-alkoxy group. However, there are few examples of terminal 1,3-diene synthesis. We report the synthesis of (S,Z)-1,4-bis(benzyloxy)hexa-3,5-dien-2-ol, featuring a terminal 1,3-diene and chiral secondary alcohol, derived from 2,3,5-tri-O-benzyl-d-arabinofuranose with methyltriphenylphosphonium bromide and potassium tert-butoxide in a single step. The synthesized terminal 1,3-diene demonstrated effective reactivity in a cross-metathesis reaction with cis-1,4-diacetoxy-2-butene.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"48 17","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141659968","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
Methyl and Benzyl (Ethyl 3,4-di-O-benzyl-2-O-benzoyl-1-thio-β-d-glucopyranosyl)uronate 3,4-二-O-苄基-2-O-苯甲酰基-1-硫代-β-d-吡喃葡萄糖基）脲酸甲酯和苄酯
Molbank Pub Date : 2024-07-09 DOI: 10.3390/m1847
Hannah S. Wootton, Gavin J. Miller
{"title":"Methyl and Benzyl (Ethyl 3,4-di-O-benzyl-2-O-benzoyl-1-thio-β-d-glucopyranosyl)uronate","authors":"Hannah S. Wootton, Gavin J. Miller","doi":"10.3390/m1847","DOIUrl":"https://doi.org/10.3390/m1847","url":null,"abstract":"Methyl and benzyl (ethyl 3,4-di-O-benzyl-2-O-benzoyl-1-thio-β-D-glucopyranosyl)uronate were synthesised from a protected thioglycoside in three steps. A regioselective ring opening of the benzylidene acetal with BH3.THF generated C6-OH material, which was subsequently oxidised using biphasic TEMPO/BAIB conditions. The resultant uronic acid was esterified with either a methyl or benzyl moiety. The products were obtained on a multigram scale and fully characterised by 1H, 13C and 2D NMR, alongside MS and IR analysis.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"101 49","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141666465","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
A (2-(Pyrrolidin-1-yl)ethan-1-olate)(1-oxo-3-phenyl-1,4-dihydronaphthalen-2-olate) μ-Oxo-Bridged Dicopper(II) Dimeric Complex 一种(2-(吡咯烷-1-基)乙烷-1-醇)(1-氧代-3-苯基-1,4-二氢萘-2-醇)μ-氧桥双铜(II)二聚体络合物
Molbank Pub Date : 2024-07-05 DOI: 10.3390/m1846
Rylan Artis, Clifford W. Padgett, Kennedy Musso, Nathaniel Shank, Allison Marks, Brandon P. Quillian
{"title":"A (2-(Pyrrolidin-1-yl)ethan-1-olate)(1-oxo-3-phenyl-1,4-dihydronaphthalen-2-olate) μ-Oxo-Bridged Dicopper(II) Dimeric Complex","authors":"Rylan Artis, Clifford W. Padgett, Kennedy Musso, Nathaniel Shank, Allison Marks, Brandon P. Quillian","doi":"10.3390/m1846","DOIUrl":"https://doi.org/10.3390/m1846","url":null,"abstract":"The reaction of 2-(1H-pyrrol-1-yl)ethanol with 3-hydroxyflavone in the presence of copper(II) bromide yielded a dimeric copper(II) complex, [μ-O-(κ2-O,O-flav)(κ2-N,O-2PEO)Cu]2 (1) (flav = 3-hydroxyflavonolate; 2PEO = 2-(1H-pyrrol-1-yl)ethanolate) with both the flav and 2PEO ligands bound to the copper(II) atom in a κ2-bonding mode. The dimer is held electrostatically by bridging oxygen atoms between two copper atoms. Complex 1 was characterized by single-crystal X-ray diffraction, infrared, and UV-Vis spectroscopy, elemental analysis, and melting point determination. The complex crystallizes in the monoclinic space group P21/n (14) with cell values of a = 11.85340(10) Å, b = 8.51480(10) Å, c = 23.8453(2) Å; β = 99.3920(10)°.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":" 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141675061","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-catena-Poly[[(bis-(µ-N,N′-bis[(pyridin-3-yl)methyl]ethanediamide))-diaqua-cadmium(II)] bis(nitrate) tetrahydrate)] 反式-卡泰纳-多[[(双(µ-N,N′-双[(吡啶-3-基)甲基]乙二酰胺))-二夸父镉(II)]双（硝酸）四水合物]]
Molbank Pub Date : 2024-07-03 DOI: 10.3390/m1845
Anna Caria, E. Podda, M. Aragoni, Riccardo Lai, Anna Pintus, M. Arca
{"title":"trans-catena-Poly[[(bis-(µ-N,N′-bis[(pyridin-3-yl)methyl]ethanediamide))-diaqua-cadmium(II)] bis(nitrate) tetrahydrate)]","authors":"Anna Caria, E. Podda, M. Aragoni, Riccardo Lai, Anna Pintus, M. Arca","doi":"10.3390/m1845","DOIUrl":"https://doi.org/10.3390/m1845","url":null,"abstract":"The reaction between cadmium nitrate tetrahydrate and N,N′-bis(pyridin-3-ylmethyl)oxalamide (L) in a 1:3 molar ratio in a water/acetonitrile (1:6 v/v) mixture afforded single crystals of compound 1 suitable for X-ray diffraction analysis. Compound 1 consists of the coordination polymer (CP) [[Cd(L)2(OH2)2](NO3)2·4H2O]∞, in which CdII ions are bridged by neutral L antiperiplanar N-ligands in a wavy ribbon fashion developed along the c-axis. Two trans-disposed water molecules complete the pseudo-octahedral coordination geometry of the metal ion. The crystal packing of 1 revealed the interplay between π–π stacking interactions and an intricate hydrogen-bonded network involving oxalamides, nitrates, and water molecules. The donor properties of L and the intermolecular interactions in compound 1 are interpreted based on hybrid-DFT calculations.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"104 s410","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141682809","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
Introducing Bis(5-(Trifluoromethyl)pyridin-2-yl)amine Chelating Unit via Pd-Catalyzed Amination 通过钯催化胺化引入双(5-(三氟甲基)吡啶-2-基)胺螯合单元
Molbank Pub Date : 2024-06-04 DOI: 10.3390/m1831
Nikolay A. Korinskiy, A. Abel, Violetta A. Ionova, S. Bezzubov, A. Averin, Irina P. Beletskaya
{"title":"Introducing Bis(5-(Trifluoromethyl)pyridin-2-yl)amine Chelating Unit via Pd-Catalyzed Amination","authors":"Nikolay A. Korinskiy, A. Abel, Violetta A. Ionova, S. Bezzubov, A. Averin, Irina P. Beletskaya","doi":"10.3390/m1831","DOIUrl":"https://doi.org/10.3390/m1831","url":null,"abstract":"We report a one-step synthesis of trifluoromethyl-substituted di(pyridin-2-yl)amine-based ligands. N-(hetero)aryl-substituted bis(5-(trifluoromethyl)pyridin-2-yl)amines were obtained from 2-bromo-5-(trifluoromethyl)pyridine and corresponding aromatic amines via Pd-catalyzed amination reaction in the presence of a Pd(dba)2/BINAP catalytic system. Four new ligands were prepared in good to high yields and characterized by NMR, IR spectroscopies and mass spectrometry. The structure of one of the products was additionally supported by X-ray analysis.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"17 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141266405","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
(±)-R,S-2-Chloro-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-phenylacetamide (±)-R,S-2-Chloro-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-phenylacetamide
Molbank Pub Date : 2024-06-03 DOI: 10.3390/m1830
D. Dimitrova, S. Manolov, D. Bojilov, I. Ivanov, P. Nedialkov
{"title":"(±)-R,S-2-Chloro-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-phenylacetamide","authors":"D. Dimitrova, S. Manolov, D. Bojilov, I. Ivanov, P. Nedialkov","doi":"10.3390/m1830","DOIUrl":"https://doi.org/10.3390/m1830","url":null,"abstract":"In this study, we report the synthesis of (±)-2-chloro-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-phenylacetamide through the reaction of 7-amino-4-methyl-2H-chromen-2-one with (±)-2-chloro-2-phenylacetyl chloride. The in vitro anti-inflammatory activity of the new compound was evaluated, and the results indicated that it exhibited superior activity compared to the standard, ibuprofen. The bio-functional hybrid compound underwent thorough detailed characterization utilizing 1H and 13C NMR, UV, and mass spectral analysis.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"33 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141273019","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
2S-(1RS-benzyloxy-hex-5-enyl)-2,3-dihydro-1,4-benzodioxine 2S-(1RS-苄氧基-己-5-烯基)-2,3-二氢-1,4-苯并二恶烷
Molbank Pub Date : 2024-04-24 DOI: 10.3390/m1812
Angelica Artasensi, L. Fumagalli
{"title":"2S-(1RS-benzyloxy-hex-5-enyl)-2,3-dihydro-1,4-benzodioxine","authors":"Angelica Artasensi, L. Fumagalli","doi":"10.3390/m1812","DOIUrl":"https://doi.org/10.3390/m1812","url":null,"abstract":"In medicinal chemistry, the precise configuration of molecules is a crucial determinant of their pharmacological properties. Hence, the introduction of a new chiral center during the synthetic pathway involves the assignment of configuration. Herein we assign, by means of molecular modeling 1H and 2D Nuclear Overhauser Effect NMR techniques, the configuration of the two diastereomers 2S-(1R-benzyloxy-hex-5-enyl)-2,3-dihydro-1,4-benzodioxine and 2S-(1S-benzyloxy-hex-5-enyl)-2,3-dihydro-1,4-benzodioxine, which are useful to synthetize analogs of the potent and highly selective dipeptidyl peptidase IV and carbonic anhydrase inhibitor recently published.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"26 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140661849","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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