通过核磁共振和量子化学研究对两种Zr-p-NOBn-DOTA异构体进行研究。
Investigation of Two Zr-p-NOBn-DOTA Isomers via NMR and Quantum Chemical Studies.
作者信息
Lee Yong Sok, O'Connor Robert D, Vasalatiy Olga
机构信息
Bioinformatics and Computational Biosciences Branch, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, USA.
出版信息
Eur J Inorg Chem. 2023 Nov 14;26(32). doi: 10.1002/ejic.202300439. Epub 2023 Sep 14.
A combination of NMR studies and quantum chemical calculations were employed to investigate the structure and energetics of Zr chelates of pNOBn-DOTA. We have demonstrated that two discrete regioisomeric chelates are generated during the complex formation. The nitrobenzyl substituent can adopt either an equatorial corner or side position on the macrocyclic ring. These regioisomers are incapable of interconversion and were isolated by HPLC. The corner isomer is more stable than the side, and the SAP conformer of both regioisomers is energetically more favorable than the corresponding TSAP conformer.
采用核磁共振（NMR）研究和量子化学计算相结合的方法来研究对硝基苄基二氧四氮杂环十二烷（pNOBn-DOTA）的锆螯合物的结构和能量。我们已经证明，在络合物形成过程中会生成两种离散的区域异构体螯合物。硝基苄基取代基可以采取大环上的赤道角或侧位。这些区域异构体不能相互转化，并通过高效液相色谱（HPLC）分离。角异构体比侧位异构体更稳定，并且两种区域异构体的单酰胺丙基膦酸（SAP）构象在能量上比相应的反式单酰胺丙基膦酸（TSAP）构象更有利。
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