Abstract
The molecular structure was of great significance on the unique physical and chemical properties that closely related to pharmacological applications, especially the cage-like hydrocarbons. The 3,9-diazatetraasterane derivatives were cage-like hydrocarbons and had been extensively studied because of the HIV-1 inhibitor activity and anti-tumor activity. C2-3,9-Diazatetraasterane was a self-dimer of 1,4-dihydropyridines, and non-C2-3,9-diazatetraasterane was the cross-dimer of different 1,4-dihydropyridines. In order to discuss the spatial effects on the NMR of the two types of 3,9-diazatetraasteranes, the 1D-NMR and 2D-NMR analysis were conducted in detail by the shifts and assignments of signals. The single-crystal X-ray diffraction (XRD) further elucidated the effects of non-C2-symmetry on the geometry of the central cage of 3,9-diazatetraasterane. Frontier molecular orbitals (FMOs), electrostatic potential (ESP) and excited state geometry analysis were carried out to gain insights into the molecular characteristics of cage-like structures.
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This work was financially supported by the 2019 Beijing Natural Science Foundation (No. 2192004).
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RS and YW performed the experiments. CG supervised the study. SW and XS analyzed the NMR data. RS, YW and HY interpreted the results and wrote the paper. All authors have read and agreed to the published version of the manuscript.
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Sun, R., Wang, Y., Ge, C. et al. Molecular structure, spectroscopic and DFT computational studies on 3,9-diazatetraasteranes. Chem. Pap. 77, 2557–2569 (2023). https://doi.org/10.1007/s11696-022-02645-8
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DOI: https://doi.org/10.1007/s11696-022-02645-8