含氟药物阿瑞吡坦分子结构的中红外-近红外光谱组学研究

Study on the Molecular Structure of Fluorine-containing Drug Aprepitant by Middle Infrared-Near Infrared Spectroscopy

采用中红外(MIR)光谱开展了阿瑞吡坦分子结构的研究。试验发现:阿瑞吡坦分子结构的MIR吸收模式主要包括三唑酮杂环结构中N—H官能团伸缩振动模式(νN-H-三唑酮杂环-阿瑞吡坦-MIR)、苯环结构中C—H官能团伸缩振动模式(νC-H-苯环-阿瑞吡坦-MIR)、CH3官能团不对称伸缩振动模式(νasCH3-阿瑞吡坦-MIR)、吗啉杂环结构中CH2官能团不对称伸缩振动模式(νasCH2-吗啉杂环-阿瑞吡坦-MIR)、C—H官能团伸缩振动模式(νC-H-阿瑞吡坦-MIR)、苯环结构中C=C官能团伸缩振动模式(νC=C-苯环-阿瑞吡坦-MIR)、三唑酮杂环结构中C=O官能团伸缩振动模式(νC=O-三唑酮杂环-阿瑞吡坦-MIR)、苯环结构中CF3官能团结构不对称伸缩振动模式(νasCF3-苯环-阿瑞吡坦-MIR)、苯环结构中C—F官能团结构伸缩振动模式(νC-F-苯环-阿瑞吡坦-MIR)、吗啉杂环结构中C—N官能团结构伸缩振动模式(νC-N-吗啉杂环-阿瑞吡坦-MIR)、C—O官能团伸缩振动模式(νC-O-阿瑞吡坦-MIR)和吗啉杂环结构中CH2官能团面内摇摆振动模式(ρCH2-吗啉杂环-阿瑞吡坦-MIR)。采用近红外(NIR)光谱进一步开展了阿瑞吡坦分子结构的研究。试验发现:阿瑞吡坦分子结构的NIR吸收模式主要包括三唑酮杂环结构中N—H官能团伸缩振动倍频模式(ν1-阿瑞吡坦-NIR)、CH3官能团伸缩振动倍频模式(ν2-阿瑞吡坦-NIR)、吗啉杂环结构中CH2官能团伸缩振动倍频模式(ν3-阿瑞吡坦-NIR)、C—H官能团伸缩振动倍频模式(ν4-阿瑞吡坦-NIR)、CH3官能团不对称伸缩振动和三唑酮杂环结构中C=O官能团伸缩振动的合频模式(ν5-阿瑞吡坦-NIR)。MIR-NIR光谱联用技术可以有效开展阿瑞吡坦分子结构的研究。

The molecular structure of aprepitant was studied using mid infrared(MIR)spectroscopy.The experiment is found that the infrared absorption mode of aprepitant molecular structure mainly includes triazoloneheterocycle structure N—H functional group stretching vibration mode(ν_(N-H-triazolone heterocycle-aprepitant-MIR)),benzene ring structure C—H group stretching vibration mode(ν_(C-H-benzene ring-aprepitant-MIR)),CH_3 group asymmetric stretching vibration mode(ν_(asCH_3-aprepitant-MIR)),morpholine heterocycle structure CH_2 group asymmetric stretching vibration mode(ν_(asCH_2-morpholine heterocycle-aprepitant-MIR)),C—H group stretching vibration mode(ν_(C-H-aprepitant-MIR)),benzene ring structure C=C group stretching vibration mode(ν_(C=C-benzene ring-aprepitant-MIR)),triazolone heterocycle structure C=O group stretching vibration mode(ν_(C=O-triazolone heterocycle-aprepitant-MIR)),benzene ring structure CF_3 group asymmetric stretching vibration mode(ν_(asCF_3-benzene ring-aprepitant-MIR)),benzene ring structure C—F group stretching vibration mode(ν_(C-F-benzene ring-aprepitant-MIR)),morpholine heterocycle structure C—N group stretching vibration mode(ν_(C-N-aprepitant-MIR)),C—O group stretching vibration mode(ν_(C-O-aprepitant-MIR))and morpholine heterocycle structure CH_2 group rocking vibration mode(ρ_(CH_2-morpholine heterocycle-aprepitant-MIR)).The molecular structure of aprepitant was further studied using near infrared(NIR)spectroscopy also.It is found that the NIR absorption mode of the molecular structure of aprepitant mainly includes triazolone heterocycle structure N—H groups stretching vibration frequency doubling mode(ν_(1-aprepitant-NIR)),CH_3 asymmetric stretching vibration frequency doubling mode(ν_(2-aprepitant-NIR)),morpholine heterocycle structure CH_2 asymmetric stretching vibration frequency doubling mode(ν_(3-aprepitant-NIR)),C—H stretching vibration frequency doubling mode(ν_(4-aprepitant-NIR)),the combined frequency mode of CH_3 group asymmetric stretching vibration and triazolone heterocycle structure C=O group stretching vibration(ν_(5-aprepitant-NIR)).The MIR-NIR spectroscopic coupling technology can effectively carry out the study of the molecular structure of aprepitant.