六苄基六氮杂异伍兹烷的波谱特征与结构确证

Spectral Characterization and Structural Identification of Hexabenzylhexaazaisowurtzitane

采用多种近代分析方法对六苄基六氮杂异伍兹烷(HBIW)进行结构确证。用核磁共振法对其1 H-NMR及13C-NMR谱图作了归属;讨论了红外光谱峰所对应的官能团的振动形式;分析了HBIW质谱图中主要碎片离子的裂解途径;采用高分辨电喷雾电离-质谱法确定HBIW的相对分子质量和分子式。以上研究结果确证了HBIW的分子结构及其成分式(C48H48N6)。

Molecular structure of hexabenzylhexaazaisowurtzitane （HBIW） was confirmed by various modern analytical methods. Attribution of the 1H-NMR and 13C-NMR spectrograms of HBIW was performed by NMR. Modes of vibration of the functional groups corresponding to the absorption peaks in the IR spectrograms were discussed. The pathways of fragmentation of the main fragment-ions in the mass spectrogram of HBIW were analyzed in deteil. High resolution mass spectrometry with electrospray ionization was used to confirm the relative molecular mass and empirical formula. As a result concluded by the above studies, the molecular structure of HBIW was identified with its empirical formula of C48H48N6.