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4-（噻吩-2-基）-2-甲基-5-氧代-1,4,5,6,7,8-六氢喹啉-3-羧酸乙氧羰基苯基甲酯的晶体结构与代谢活性

Crystal structure and metabolic activity of 4-(thien-2-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carb-oxy-lic acid eth-oxy-carbonyl-phenyl-methyl-ester.

作者信息

Mishnev Anatoly, Bisenieks Egils, Mandrika Ilona, Petrovska Ramona, Kalme Zenta, Bruvere Imanta, Duburs Gunars

机构信息

Latvian Institute of Organic Synthesis, Aizkraukles Str. 21, Riga, LV-1006, Latvia.

Latvian Biomedical Research and Study Centre, Ratsupites Str. 1, Riga, LV-1067, Latvia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Oct 12;74(Pt 11):1577-1579. doi: 10.1107/S2056989018014251. eCollection 2018 Nov 1.

DOI:10.1107/S2056989018014251
PMID:30443384
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6218899/
Abstract

In the title compound, CHNOS, which exhibits metabolism-regulating activity, the 1,4-di-hydro-pyridine ring adopts a flattened boat conformation while the cyclo-hexenone ring is in an envelope conformation. Mol-ecules in the crystal are assembled into (6) chains along the -axis direction N-H⋯O hydrogen bonds. The thienyl fragment is disordered over two sets of sites in a 0.7220 (19):0.2780 (19) ratio.

摘要

在具有代谢调节活性的标题化合物CHNOS中，1,4-二氢吡啶环呈扁平船式构象，而环己烯酮环呈信封式构象。晶体中的分子沿c轴方向通过N-H⋯O氢键组装成(6)链。噻吩基片段在两组位置上无序，比例为0.7220 (19):0.2780 (19)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13de/6218899/70de92b006d2/e-74-01577-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13de/6218899/f0641b4b1427/e-74-01577-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13de/6218899/1987e2f0aace/e-74-01577-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13de/6218899/70de92b006d2/e-74-01577-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13de/6218899/f0641b4b1427/e-74-01577-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13de/6218899/1987e2f0aace/e-74-01577-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13de/6218899/70de92b006d2/e-74-01577-fig3.jpg

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