The titanium amidate compound bis(N-tert-butylacetamido)(dimethylamido)(chloro)titanium was synthesized by the protonolysis of tris(dimethylamido)(chloro)titanium and structurally characterized by 1H and 13C NMR spectroscopy as well as X-ray diffraction. The compound does not appear to react cleanly nor readily with routine alkylating agents such as sec-butyllithium, benzyl potassium, or trimethylsilyl methyllithium.
通过质子分解三(二甲基氨基)(氯)钛合成了双(N-叔丁基乙酰氨基)(二甲基氨基)(氯)钛酰胺化合物，并通过 1H 和 13C NMR 光谱以及 X 射线衍射进行了结构表征。该化合物与常规的烷化剂（如仲丁基锂、苄基钾或三甲基硅甲基锂）似乎并不发生纯净的反应，也不容易发生反应。
{"title":"Bis(N-tert-butylacetamido)(dimethylamido)(chloro)titanium","authors":"D. M. Seth, Rory Waterman","doi":"10.3390/m1786","DOIUrl":"https://doi.org/10.3390/m1786","url":null,"abstract":"The titanium amidate compound bis(N-tert-butylacetamido)(dimethylamido)(chloro)titanium was synthesized by the protonolysis of tris(dimethylamido)(chloro)titanium and structurally characterized by 1H and 13C NMR spectroscopy as well as X-ray diffraction. The compound does not appear to react cleanly nor readily with routine alkylating agents such as sec-butyllithium, benzyl potassium, or trimethylsilyl methyllithium.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"142 37","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140078277","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}
O.-M. V. Fedusevych, A. Lozynskyi, M. Sulyma, Roman Lesyk
In this work, the title compound was synthesized via the Claisen–Schmidt condensation of a 2-((5-acetyl-4-methylthiazol-2-yl)amino)isoindoline-1,3-dione with 2-fluorobenzaldehyde. The structure of the synthesized compound (yield 62%) was confirmed by 1H, 13C NMR, and LC–MS spectra. According to US NCI protocols, the compound displayed a high level of antimitotic activity against tested human tumor cells, with mean GI50/TGI values of 15.72/50.68 μM. The drug-like properties of the synthesized compound were evaluated using SwissAdme, revealing satisfactory drug-like parameters, and it presents interest for the design of new synthetic agents with biological activity.
{"title":"2-((5-(3-(2-Fluorophenyl)acryloyl)-4-methylthiazol-2-yl)amino)isoindoline-1,3-dione","authors":"O.-M. V. Fedusevych, A. Lozynskyi, M. Sulyma, Roman Lesyk","doi":"10.3390/m1785","DOIUrl":"https://doi.org/10.3390/m1785","url":null,"abstract":"In this work, the title compound was synthesized via the Claisen–Schmidt condensation of a 2-((5-acetyl-4-methylthiazol-2-yl)amino)isoindoline-1,3-dione with 2-fluorobenzaldehyde. The structure of the synthesized compound (yield 62%) was confirmed by 1H, 13C NMR, and LC–MS spectra. According to US NCI protocols, the compound displayed a high level of antimitotic activity against tested human tumor cells, with mean GI50/TGI values of 15.72/50.68 μM. The drug-like properties of the synthesized compound were evaluated using SwissAdme, revealing satisfactory drug-like parameters, and it presents interest for the design of new synthetic agents with biological activity.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"132 42","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140078727","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}
A novel oxylipin, okeanoate (1), was isolated from the Okinawan cyanobacterium Okeania hirsuta. The structure of 1 was elucidated based on spectroscopic data including 1D and 2D NMR, as well as high-resolution mass spectrometry. This is the first oxylipin with a dimethylsulfonium moiety in the middle of the hydrocarbon chain.
{"title":"(10E,15Z)-12-(Dimethylsulfonio)-9,13-dihydroxyoctadeca-10,15-dienoate","authors":"Haruka Nishino, Bo-Tao Zhang, Hajime Uchida, Michiya Kamio, Hiroshi Nagai, Masayuki Satake","doi":"10.3390/m1784","DOIUrl":"https://doi.org/10.3390/m1784","url":null,"abstract":"A novel oxylipin, okeanoate (1), was isolated from the Okinawan cyanobacterium Okeania hirsuta. The structure of 1 was elucidated based on spectroscopic data including 1D and 2D NMR, as well as high-resolution mass spectrometry. This is the first oxylipin with a dimethylsulfonium moiety in the middle of the hydrocarbon chain.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"21 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140081316","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}
Bastien Moreno, I. Jourdain, M. Knorr, Sarra Boudriga, Carsten Strohmann, Tobias Schrimpf
To extend the existing library of arylidenerhodanines which display a potential biological activity, 3-N-allylrhodanine 1 was condensed under Knoevenagel conditions with p-nitrobenzaldehyde in acetic acid to afford the π-conjugated heterocyclic compound 3-allyl-5-(4-nitrobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one 2. Compound 2 was characterized by IR and NMR spectroscopy, and its UV-vis spectrum was compared with that of compound 3-allyl-5-(4-methoxybenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one 3. The molecular structure is ascertained by a single-crystal X-ray diffraction study performed at 100 K.
为了扩充现有的具有潜在生物活性的芳基亚甲基罗丹宁化合物库，3-N-烯丙基罗丹宁 1 在克诺文纳格尔条件下与对硝基苯甲醛在乙酸中缩合，得到了 π 键合杂环化合物 3-烯丙基-5-(4-硝基亚苄基)-2-亚硫基-1,3-噻唑烷-4-酮 2。通过红外光谱和核磁共振光谱对化合物 2 进行了表征，并将其紫外可见光谱与化合物 3-烯丙基-5-（4-甲氧基亚苄基）-2-亚硫酰-1,3-噻唑烷-4-酮 3 的紫外可见光谱进行了比较。在 100 K 温度下进行的单晶 X 射线衍射研究确定了其分子结构。
{"title":"Synthesis of (Z)-3-Allyl-5-(4-nitrobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one and Determination of Its Crystal Structure","authors":"Bastien Moreno, I. Jourdain, M. Knorr, Sarra Boudriga, Carsten Strohmann, Tobias Schrimpf","doi":"10.3390/m1783","DOIUrl":"https://doi.org/10.3390/m1783","url":null,"abstract":"To extend the existing library of arylidenerhodanines which display a potential biological activity, 3-N-allylrhodanine 1 was condensed under Knoevenagel conditions with p-nitrobenzaldehyde in acetic acid to afford the π-conjugated heterocyclic compound 3-allyl-5-(4-nitrobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one 2. Compound 2 was characterized by IR and NMR spectroscopy, and its UV-vis spectrum was compared with that of compound 3-allyl-5-(4-methoxybenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one 3. The molecular structure is ascertained by a single-crystal X-ray diffraction study performed at 100 K.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":" 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140090855","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}
Gabrielė Varvuolytė, Aurimas Bieliauskas, N. Kleizienė, A. Žukauskaitė, Algirdas Šačkus
Herein, we describe the synthesis of 3-(2-chloroethoxy)-1-(4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde via the Vilsmeier-Haack reaction. The structure of this previously unreported compound is thoroughly elucidated through NMR, FT-IR spectroscopy and HRMS spectrometry.
{"title":"3-(2-Chloroethoxy)-1-(4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde","authors":"Gabrielė Varvuolytė, Aurimas Bieliauskas, N. Kleizienė, A. Žukauskaitė, Algirdas Šačkus","doi":"10.3390/m1782","DOIUrl":"https://doi.org/10.3390/m1782","url":null,"abstract":"Herein, we describe the synthesis of 3-(2-chloroethoxy)-1-(4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde via the Vilsmeier-Haack reaction. The structure of this previously unreported compound is thoroughly elucidated through NMR, FT-IR spectroscopy and HRMS spectrometry.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"86 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140086971","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}
Laura Giraldo-Arroyave, Andrés F. Yepes, Wilson Cardona-Galeano
A series of 5-fluorouracil/coumarin and 5-fluorouracil/chromone hybrids were synthesized with good yields using click chemistry as the key step. The structures of these compounds and all intermediates were elucidated by spectroscopic analysis. Furthermore, pharmacokinetic and drug-like computations taken together indicated that the novel hybrids have a strong possibility to advance to further biological studies.
{"title":"5-Fluorouracil/Coumarin and 5-Fluorouracil/Chromone Hybrids: Synthesis and Drug-Likeness Modeling","authors":"Laura Giraldo-Arroyave, Andrés F. Yepes, Wilson Cardona-Galeano","doi":"10.3390/m1779","DOIUrl":"https://doi.org/10.3390/m1779","url":null,"abstract":"A series of 5-fluorouracil/coumarin and 5-fluorouracil/chromone hybrids were synthesized with good yields using click chemistry as the key step. The structures of these compounds and all intermediates were elucidated by spectroscopic analysis. Furthermore, pharmacokinetic and drug-like computations taken together indicated that the novel hybrids have a strong possibility to advance to further biological studies.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"47 20","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140419141","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}
The title complex [{PhS(tBuN)2}(Cl)Ge:→RhCl(cod)] (2) was synthesized by the reaction of three-coordinated chlorogermylene, [PhS(tBuN)2]GeCl (1), supported by a diimidosulfinate ligand with a half equivalent of [RhCl(cod)]2 in benzene. The molecular structure of 2 was determined by 1H and 13C NMR spectroscopies and single-crystal X-ray diffraction (SCXRD) analysis. The electronic property of germylene 1 was assessed by determining the Tolman electronic parameter of the corresponding cis-dicarbonyl Rh(I) complex, [{PhS(tBuN)2}(Cl)Ge:→RhCl(CO)2] (3), that was prepared by the treatment of 2 with carbon monoxide.
{"title":"(N,N′-Di-tert-butyl-S-phenylsulfinimidamidato-κN,κN′)-chlorogermanium-κGe-chloro(η2,η2-cycloocta-1,5-diene)rhodium","authors":"Narimi Hosoda, Akihiko Ishii, N. Nakata","doi":"10.3390/m1781","DOIUrl":"https://doi.org/10.3390/m1781","url":null,"abstract":"The title complex [{PhS(tBuN)2}(Cl)Ge:→RhCl(cod)] (2) was synthesized by the reaction of three-coordinated chlorogermylene, [PhS(tBuN)2]GeCl (1), supported by a diimidosulfinate ligand with a half equivalent of [RhCl(cod)]2 in benzene. The molecular structure of 2 was determined by 1H and 13C NMR spectroscopies and single-crystal X-ray diffraction (SCXRD) analysis. The electronic property of germylene 1 was assessed by determining the Tolman electronic parameter of the corresponding cis-dicarbonyl Rh(I) complex, [{PhS(tBuN)2}(Cl)Ge:→RhCl(CO)2] (3), that was prepared by the treatment of 2 with carbon monoxide.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"21 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140419908","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}
N. Li-Zhulanov, A. Rogachev, Yu. V. Gatilov, K. Volcho, N. Salakhutdinov
The reaction of (−)-nopol mesylate with piperazine in acetonitrile under reflux, afforded symmetric 1,4-bis(2-((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl)piperazine in a good yield. The compound was fully characterized and its structure was confirmed using X-ray diffraction analysis.
在回流条件下，(-)-甲磺酸诺波尔酯与哌嗪在乙腈中发生反应，得到了对称的 1,4-双(2-((1R,5S)-6,6-二甲基双环[3.1.1]庚-2-烯-2-基)乙基)哌嗪，收率良好。利用 X 射线衍射分析对该化合物进行了全面表征并确认了其结构。
{"title":"1,4-Bis(2-((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl)piperazine","authors":"N. Li-Zhulanov, A. Rogachev, Yu. V. Gatilov, K. Volcho, N. Salakhutdinov","doi":"10.3390/m1780","DOIUrl":"https://doi.org/10.3390/m1780","url":null,"abstract":"The reaction of (−)-nopol mesylate with piperazine in acetonitrile under reflux, afforded symmetric 1,4-bis(2-((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl)piperazine in a good yield. The compound was fully characterized and its structure was confirmed using X-ray diffraction analysis.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"95 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140421868","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}
2-Methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid phenylamide was obtained as a single product in an experiment on the cyclization modes of a glycine-derived enamino amide. High yield and operational simplicity are the main features of the presented synthetic procedure. Additionally, this result extends our previous observations on the cyclization reactions of similarly functionalized enamines, by revealing the preferred cyclization pathway under Boc-deprotection conditions.
{"title":"2-Methyl-4-Oxo-4,5-Dihydro-1H-Pyrrole-3-Carboxylic Acid Phenylamide","authors":"P. Angelov, Pavel Yanev","doi":"10.3390/m1778","DOIUrl":"https://doi.org/10.3390/m1778","url":null,"abstract":"2-Methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid phenylamide was obtained as a single product in an experiment on the cyclization modes of a glycine-derived enamino amide. High yield and operational simplicity are the main features of the presented synthetic procedure. Additionally, this result extends our previous observations on the cyclization reactions of similarly functionalized enamines, by revealing the preferred cyclization pathway under Boc-deprotection conditions.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"24 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140421507","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}
Chadron M. Friesen, Nathan J. Weeks, Scott T. Iacono
The title compound was synthesized at a near-quantitative yield using the nucleophilic aromatic substitution of 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) with perfluoropyridine (PFP). The purity and structure were determined by NMR (1H, 13C, 19F), GC-EIMS, and single-crystal X-ray crystallography.
利用全氟吡啶（PFP）对 1,8-二氮杂双环[5.4.0]十一-7-烯（DBU）的亲核芳香取代作用，合成了标题化合物，产量接近定量。该化合物的纯度和结构是通过核磁共振（1H、13C、19F）、气相色谱-质谱和单晶 X 射线晶体学测定的。
{"title":"2,3,5,6-Tetrafluoro-[N-(3-aminopropyl)-ε-caprolactam]-4-pyridine","authors":"Chadron M. Friesen, Nathan J. Weeks, Scott T. Iacono","doi":"10.3390/m1777","DOIUrl":"https://doi.org/10.3390/m1777","url":null,"abstract":"The title compound was synthesized at a near-quantitative yield using the nucleophilic aromatic substitution of 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) with perfluoropyridine (PFP). The purity and structure were determined by NMR (1H, 13C, 19F), GC-EIMS, and single-crystal X-ray crystallography.","PeriodicalId":509184,"journal":{"name":"Molbank","volume":"14 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140438736","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}
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