Alkyl Spacer Length and Protonation Induced Changes in Crystalline Psychoactive Arylpiperazine Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies

Pindelska Edyta; Madura Izabela D.; Szeleszczuk Lukasz; Zeszko Anna; Jaskowska Jolanta; Marek Paulina H.; Kolodziejski Waclaw

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Alkyl Spacer Length and Protonation Induced Changes in Crystalline Psychoactive Arylpiperazine Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies

机译：烷基间隔物的长度和质子化诱导结晶的精神活性芳基哌嗪衍生物的变化：单晶体X射线，固态核磁共振和计算研究。

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A series of new long-chain arylpiperazine derivatives with a flexible alkyl spacer were synthesized. A controversy concerning the role of the spacer, whether it participates actively in binding to 5-HT1A and D-2 receptors or it acts as a distance arm) encouraged us to investigate how the molecular and crystal structure changes with the increased length of the alkyl linker (from four CH2 units to six). In this study both the basic active compounds as well as their hydrochlorides were-studied. Single crystal X-ray structure analysis with a combination of C-13, N-15 solid state NMR. spectroscopy supported,by gauge-including projector-augmented wave calculations of chemical shielding was :used.. These studies were aimed to examine, elucidate, and compare molecular conformations and to point out the most important intermolecular interactions leading to large supramolecular synthons formed in crystals of both bases and hydrochlorides.

机译：合成了一系列具有柔性烷基间隔基的新型长链芳基哌嗪衍生物。关于间隔子的作用的争议，无论间隔子是否积极参与与5-HT1A和D-2受体的结合，还是作为间隔臂起作用）都鼓励我们研究分子和晶体结构如何随着烷基长度的增加而变化链接器（从四个CH2单元到六个）。在这项研究中，研究了碱性活性化合物及其盐酸盐。结合C-13，N-15固态NMR进行单晶X射线结构分析。使用了光谱仪，包括测量仪（包括投影仪在内）对化学屏蔽进行了增强波计算。.这些研究旨在检查，阐明和比较分子构象，并指出最重要的分子间相互作用导致晶体中形成超分子合成子碱和盐酸盐。

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《Crystal growth & design》 |2016年第11期|共10页
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Pindelska Edyta; Madura Izabela D.; Szeleszczuk Lukasz; Zeszko Anna; Jaskowska Jolanta; Marek Paulina H.; Kolodziejski Waclaw;
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1. Alkyl Spacer Length and Protonation Induced Changes in Crystalline Psychoactive Arylpiperazine Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies [J] . Pindelska Edyta, Madura Izabela D., Szeleszczuk Lukasz, Crystal growth & design . 2016,第11期

机译：烷基间隔物的长度和质子化诱导结晶的精神活性芳基哌嗪衍生物的变化：单晶体X射线，固态核磁共振和计算研究。
2. Generation and Stability of the gem-Diol Forms in Imidazole Derivatives Containing Carbonyl Groups. Solid-State NMR and Single-Crystal X-ray Diffraction Studies [J] . Ayelén Florencia Crespi, Agustín Jesús Byrne, Daniel Vega, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2018,第2期

机译：在含羰基衍生物中的咪唑衍生物中的 gem - 二醇形式的产生和稳定性。固态NMR和单晶X射线衍射研究
3. Single-crystal, solid-state, and solution Cd-113 and Se-77 NMR and X-ray single-crystal study of a [Cd(SeR)(2)(N-donor)(2)] complex [J] . Subramanian R., Santos RA., Koch SA., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1998,第19期

机译：[Cd（SeR）（2）（N-给体）（2）]络合物的单晶，固态和溶液Cd-113和Se-77 NMR和X射线单晶研究
4. Small-Angle X-ray Scattering and Solid-State NMR Study of Semicrystalline Polyethylene and Ethylene Copolymers [C] . D. Y. Yoon, T.-Y. Cho, E. J. Shin Division of Polymeric Material: Science and Engineering American Chemical Society meeting . 2004

机译：半结晶聚乙烯和乙烯共聚物的小角X射线散射和固态NMR研究
5. Structural Modifications in the RbxCs1-xPO 4 (0 ≤ x ≤ 1) Superprotonic Conductor Series: A Single-Crystal X-ray Diffraction and Impedance Spectroscopy Study. [D] . Encerrado Manriquez, Andres Jose. 2017

机译：RbxCs1-xPO 4（0≤x≤1）超质子导体系列的结构修饰：单晶X射线衍射和阻抗谱研究。
6. Tunable nonenzymatic degradability of N-substituted polyaspartamide main chain by amine protonation and alkyl spacer length in side chains for enhanced messenger RNA transfection efficiency [O] . Mitsuru Naito, Yuta Otsu, Rimpei Kamegawa, 2019

机译：N-取代的聚天冬酰胺主链通过胺质子化和侧链上的烷基间隔长度可调节的非酶降解能力从而提高信使RNA的转染效率
7. Solid-state motion of OTeF5− compounds: detection by 19F NMR and IR spectroscopy and correlation with the X-ray structure of an orthorhombic crystalline modification of C14H19N2+OTeF5− (C14H19N2+ = protonated 1,8-bis(dimethylamino)naphthalene) [O] . Patti J. Kellett, Oren P. Anderson, Steven H. Strauss, 1989

机译：OTEF5-化合物的固态运动：通过19F NMR和IR光谱检测和与C14H19N2 + OTEF5-的正交结晶改性的X射线结构的相关性（C14H19N2 + =质子化1,8-双（二甲基氨基）萘）

Alkyl Spacer Length and Protonation Induced Changes in Crystalline Psychoactive Arylpiperazine Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies

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