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首页> 外文会议>Turkish Physical Society International Physics Congress >Experimental and molecular modeling investigation of isopropyl 4-(biphenyl-4-Yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
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Experimental and molecular modeling investigation of isopropyl 4-(biphenyl-4-Yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

机译：异丙基实验和分子建模4-（联苯-4-基）-2,6,6-三甲基-5-氧代1,4,5,6,7,8-六碳喹啉-3-羧酸盐

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摘要

The most important effect of 1,4-dihydropyridine (1,4-DHP) derivatives with various biological activities is to reduce the influx of extracellular Ca2+ ions. Because of this feature, many 1,4-DHP derivatives have been identified as potent calcium channel blockers and have been included in the treatment as antihypertensive agents. On the other hand, the biphenyl group is an important group in the molecule of biologically active compounds. The active compounds are obtained by introducing the biphenyl group into the structure of various compounds. In this study, the biphenyl group was introduced into the 1,4-DHP ring to reach to hexahydroquinoline (HHQ) derivative as an active calcium channel blocker compound. The structure of the compound was proved by IR, 1H-NMR, Mass spectroscopy, X-ray crystallography and elemental analysis. The cytotoxic properties of the compound has been determined, and biological activity assays continue. The crystal structure of C_(28)H_(31)NO_3 was determined by single crystal X-ray diffraction: monoclinic, space group C c, a = 11.9713(3) A, b = 18.7893(5) A, c = 10.7358(3) A, β = 102.411(4)°, Z = 4. The title molecule is twisted with the dihedral angle between two phenyl rings being 50.86(10)°. The optimized geometries of the title compound have been obtained employing DFT method. The calculated geometrical parameters were found to be in agreement with the experimental data.
机译：1,4-二氢吡啶（1,4-DHP）衍生物具有各种生物活性的最重要作用是减少细胞外Ca2 +离子的膨胀。由于该特征，许多1,4-DHP衍生物已被鉴定为有效的钙通道阻滞剂，并且已包含在治疗中作为抗高血压剂。另一方面，联苯基是生物活性化合物分子中的重要组。通过将联苯基引入各种化合物的结构来获得活性化合物。在该研究中，将联苯基引入1,4-DHP环中，以达到六羟基喹啉（HHQ）衍生物，为活性钙通道阻滞剂化合物。通过IR，1H-NMR，质谱，X射线晶体学和元素分析证明了化合物的结构。已经确定了化合物的细胞毒性特性，并且生物活性测定继续。通过单晶X射线衍射测定C_（28）H_（31）NO_3的晶体结构：单斜晶，空间组C C，A = 11.9713（3）A，B = 18.7893（5）A，C = 10.7358（ 3）A，β= 102.411（4）°，Z = 4.标题分子在两个苯环之间扭曲，在两个苯环之间为50.86（10）°。已经获得了具有DFT方法的标题化合物的优化几何形状。发现计算的几何参数与实验数据一致。

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