Liquefaction residue (LRSFSBC) from Shenmu-Fugu subbituminous coal was ultrasonically extracted with petroleum ether, methanol, cyclohexane, ethyl acetate, acetone, carbon disulfide (CDS) and isometric CDS/acetone mixture (IMCDSAM), respectively. A number of alkanes, arenes, arenols, alkanols, alkenones, esters, and nitrogen-containing organic compounds were identified according to the analyses with Fourier transform infrared spectrometer, gas chromatograph/mass spectrometer, direct analysis in real-time ionization source coupled with ion trap mass spectrometer, and solid-state C-13 nuclear magnetic resonance (SS C-13 NMR). The tetra- and penta-substituted anthracene or phenanthrene unit could be the average structures in LRSFSBC by SS C-13 NMR analysis. The main intermolecular interactions among the organic species in LRSFSBC are pi-hydrogen bonds and pi-pi interactions. These interactions are also the cause for "capsule" formation. Stronger interactions between LRSFSBC and solvents, especially CDS and IMCDSAM, destroyed the interactions and thereby led to high extract yields.