Great progress has been made in the detection of fractions from oxidized lignite, but no molecular structures are reported. A molecular structure model of oxidized Shengli lignite was constructed using ultimate analysis, C nuclear magnetic resonance spectrum (NMR), and Fourier transform infrared spectroscopy (FTIR). Parameters are derived from PeakFit4.12 and MestReNova software. Gaussian09 software was used to optimize the model and calculate the FTIR, and the calculated spectrogram is consistent with the experimental one. The molecular formula of the structure model was CHON, and aromatic rings were mainly linked by oxygen containing functional groups. The electrostatic potential of the structure model was analyzed to explain the great solubility and a good deal of carboxyl acids.

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