In　order　to　track　the　source　of　duplicated　peaks　in　the　H-1-NMR　spectrum　of　Ticagrelor,　variable-temperature　NMR　(VT-NMR)　experiment　was　carried　out　with　temperature　increasing　from　300　to　343K.　The　result　showed　that　the　phenomenon　was　brought　forth　by　coexistence　of　conformational　isomers.　Subsequently,　conformational　search　was　carried　out　by　molecular　mechanics　(MM)　stimulations　associating　with　quantum　mechanics　(QM)　calculations.　The　results　revealed　that　the　isomers　resulting　in　duplicated　proton　peaks　were　introduced　by　the　rotation　of　2,4-diflurophenyl　group　on　C(3＇)position　of　cyclopropyl.　Finally,　noncovalent　interaction　(NCI)　topological　analysis　of　the　conformers　exhibited　that　CH-　interactions　and　H-bonds　play　important　roles　in　controlling　the　population　of　conformers　of　ticagrelor.