研究目的
To provide a complete and detailed description of the stable conformers of heroin in a solution with their relative abundances, which is important for understanding heroin's metabolism and the development of antagonist medicines for overdose cases.
研究成果
The study successfully described the 3-D structure of heroin in chloroform solution, identifying four stable conformers with their relative abundances. Chiroptical spectroscopy combined with DFT calculations proved to be a sensitive tool for analyzing heroin's structure in solution, with VCD being particularly sensitive to the orientations of acetyl groups. This approach provides valuable insights for pharmaceutical and forensic applications.
研究不足
The study focused on heroin in chloroform solution, and the findings may not directly apply to other solvents or physiological environments. The implicit solvent model (CPCM) was used, which may not fully capture specific solvent effects.
1：Experimental Design and Method Selection:
The study employed chiroptical spectroscopy (ECD and VCD) supplemented by DFT calculations to investigate heroin's conformations in chloroform solution. The conductor-like polarizable continuum model (CPCM) was used for implicit simulation of solvent effects.
2：Sample Selection and Data Sources:
Heroin base standard (>99%) was dissolved in deuterated chloroform for spectroscopic measurements.
3：List of Experimental Equipment and Materials:
J-815 spectrometer (Jasco, Japan) for ECD and UV spectroscopy; Fourier transform spectrometer IFS 66/S equipped with PMA 37 VCD/IRRAS module (Bruker, Germany) for VCD and IR spectroscopy.
4：Experimental Procedures and Operational Workflow:
Spectra were recorded at room temperature with specific settings for each spectroscopic method. The final spectra were averaged and corrected for the baseline.
5：Data Analysis Methods:
The level of agreement between the calculations and experiment was expressed by spectrum similarity indices based on the Tanimoto coefficient.
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