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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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-07-04 DOI: 10.3390/m1686
Elwira Chrobak, Ewa Bębenek, Monika Kadela-Tomanek
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.
这项工作的目的是合成一种新的28乙酰基槟榔衍生物,该衍生物含有一个在C3位置具有碳-碳三键的酯基。为了获得标题化合物,根据Steglich方法进行28乙酰基桦木醇与丁-2-炔酸的反应。通过分析核磁共振波谱(1H-NMR、13C-NMR)以及杂核单量子相干(HSQC),并通过进行杂核多键相干(HMBC)实验,对合成的化合物进行了充分表征。还进行了红外光谱和高分辨率质谱分析。此外,使用计算机方法计算了所研究分子的药代动力学参数和药物相似性。
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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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-07-03 DOI: 10.3390/m1681
Houin Kuan, Yuhan Xie, Yuzhu Guo, Alessandra Gianoncelli, G. Ribaudo, P. Coghi
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.
1,2,3-三唑药效团是一种被广泛认可的基序,用于各种应用,包括药物发现、化学生物学和材料科学。本文报道了叠氮噻嗪(AZT)衍生物的合成,该衍生物通过1,4-二取代的1,2,3-三唑与7-氯喹啉支架结合。通过傅里叶变换红外光谱(FTIR)、质子核磁共振(1H-NMR)、碳-13核磁共振(13C-NMR)、异核单量子相干(HSQC)、偏振转移无畸变增强(DEPT)对新分子的化学结构进行了全面表征,相关光谱(1H-1H-COSY)、紫外线(UV)光谱和高分辨率质谱(HRMS)。计算研究被用来预测合成的化合物与HIV逆转录酶的相互作用,HIV逆转录酶是开发新的艾滋病治疗方法的相关靶点。还通过计算对药代动力学特征很重要的物理化学性质来研究该化合物的药物相似性。
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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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-07-03 DOI: 10.3390/m1682
S. Manolov, I. Ivanov, D. Bojilov, P. Nedialkov
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.
本文报道了在7-氨基-4-甲基-2H-色烯-2-酮和(±)-氟比洛芬的反应中合成2-(2-氟-[1,1′-联苯]-4-基)-N-(4-甲基-2-氧代-2H-色酮-7-基)丙酰胺。通过1H、13C NMR、UV和质谱数据对新获得的生物功能杂化化合物进行了充分表征。
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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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-07-03 DOI: 10.3390/m1685
H. Lan, S. Miao, Weizhou Wang
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.
成功合成了4-硝基苯酚(NP)与2,1,3-苯并并硒二唑(BSA)的1:1共晶。x射线单晶衍射分析表明,该结构含有一个[Se-N]2环超分子合子。合成子通过O - h··N氢键和N - se··O氢键连接成一维带状结构。此外,相邻的条带被两个2,1,3-苯并硒二唑分子之间的π···π堆叠相互作用稳定,从而形成二维网络。
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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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-07-03 DOI: 10.3390/m1684
M. Kouno, N. Yoshinari, Tatsuhiro Kojima, T. Konno
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.
具有硫代配体的镉(II)配合物由于其有趣的结构特征和与金属蛋白的相关性而受到相当大的关注。本研究以fac-[Rh(apt)3]与溴化镉反应,合成了一种新的镉(II)-铑(III)三核配合物[Cd{Rh(apt)3}2]Br2·4H2O(1,apt=3-氨基丙硫醇)。利用元素分析、X射线荧光光谱、红外光谱和粉末X射线衍射研究对化合物1进行了表征。单晶X射线分析表明,1中的镉(II)中心被来自两个fac-[Rh(apt)3]单元的六个硫原子包围。
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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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-07-03 DOI: 10.3390/m1683
T. Chmovzh, Timofey A. Kudryashev, Karim S. Gaisin, O. Rakitin
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.
吸电子杂环单元存在于大多数有机光电子材料中。苯并[1,2-d:4,5-d′]双([1,2,3]噻二唑)是一种有趣的新杂环体系,其化学性质比其他稠合噻二唑研究得少。接受电子杂环的氰基衍生物是已知的光致发光材料的潜在成分。在该通信中,通过4-溴苯并[1,2-d:4,5-d′]双([1,2,3]噻二唑)与氰化铜(I)在DMF中的氰化反应,成功地获得了苯并[1,2-d:4,5-d']双([1,2,3]噻二唑])-4-碳腈。通过元素分析、高分辨率质谱、1H和13C NMR以及IR光谱确定了新合成的化合物的结构。
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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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-07-01 DOI: 10.3390/m1680
Gagan Preet, Rishi Vachaspathy Astakala, J. E. Rajakulendran, E. Oluwabusola, R. Ebel, M. Jaspars
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.
阿塔卡马沙漠是一个未经探索的栖息地,由于微生物在极端盐度和高紫外线辐射下的适应能力,它具有天然产物化学的有趣可能性。在几年的时间里,在沙漠中分离出微生物的地方采集了一些土壤样本。本文报道了从阿塔卡马沙漠分离的一种真菌中分离出的一种新的二酮哌嗪的LC-MS、1D和2D NMR的分离和结构表征。
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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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-06-30 DOI: 10.3390/m1679
S. Manolov, D. Bojilov, I. Ivanov, P. Nedialkov
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.
以1,2-二(3,4-二甲氧基苯基)乙烷-1-胺和(±)-氟比洛芬为原料,一步合成了标题化合物(±)-N-(1,2-双(3,5-二甲氧苯基)乙基)-2-(2-氟-[1,1′-联苯基]-4-基)丙酰胺。利用1H、13C-NMR、UV和质谱数据对新合成的生物功能杂化化合物进行了充分表征。
{"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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-06-30 DOI: 10.3390/m1678
Ayoub El mahmoudi, K. Chkirate, Loubna Mokhi, J. Mague, K. Bougrin
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.
本文在超声作用下,通过串联一锅反应合成了一种新的化合物2-(N-烯丙基氨基磺酰基)-N-丙基苯甲酰胺。标题分子C13H18N2O3S中烯丙基氨基磺酰基和酰胺基的旋转取向部分由分子内N-H··O氢键决定。在晶体中,N-H··O和C-H···O氢键加上C-H·π(环)相互作用产生了层结构。Hirschfeld表面分析表明,对晶体堆积最重要的贡献来自H··H(59.2%)、H··O/O··H和H··C/C·H(14.6%)的相互作用。使用密度泛函理论在B3LYP/6–311 G(d,p)水平上计算的优化结构与实验确定的固态结构进行了比较。计算出的最高被占据分子轨道(HOMO)和最低未被占用分子轨道(LUMO)能隙为5.3828eV。
{"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 Q4 CHEMISTRY, ORGANIC Pub Date : 2023-06-29 DOI: 10.3390/m1677
E. Podda, Eleanor Dodd, M. Arca, M. Aragoni, V. Lippolis, Simon J. Coles, Anna Pintus
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.
N、 用草酸二乙酯和正丁胺在乙醇中反应制备了N′-二丁基恶酰胺(1),并用微量分析技术、红外光谱和核磁共振波谱对其进行了表征。从1的乙腈溶液中获得适用于单晶X射线衍射(SC-XRD)的晶体,并且结构表征显示存在分子间氢键相互作用。
{"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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Molbank
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