Data from: Intramolecular hydrogen bonds in 1,4-dihydropyridine derivatives

1,4- dihydropyridine (1,4-DHP) derivatives have been synthesized and characterized by 1H, 13C, 15N NMR spectroscopy, secondary H/D 13C isotope shifts, variable temperature 1H NMR experiments and quantum-chemical calculation. The intramolecular hydrogen-bonds NH•••O=C and CH•••O=C in these compounds were established by NMR and quantum-chemical studies. The downfield shift of the NH proton, accompanied by the upfield shift of the 15N NMR signals, the shift to the higher wave numbers of the NH stretching vibration in the IR spectra and the increase of the 1J(15N,1H) values may indicate the shortening of the N-H bond length upon intramolecular NH•••O=C hydrogen bond formation.1,4-二氢吡啶(1,4-DHP)衍生物已被合成，并通过1H、13C、15N核磁共振(NMR)光谱、二级H/D 13C同位素位移、变温1H核磁共振实验以及量子化学计算完成表征。本研究通过核磁共振与量子化学分析，确证了此类化合物中存在NH•••O=C与CH•••O=C型分子内氢键。NH质子的低场位移、伴随的15N核磁共振信号高场位移、红外光谱中NH伸缩振动波数的升高，以及1J(15N,1H)耦合常数的增大，均表明在分子内NH•••O=C氢键形成时，N-H键键长会发生缩短。