Exploring the structure of a DNA hairpin with the help of NMR spin-spin coupling constants: an experimental and quantum chemical investigation

The nuclear magnetic resonance (NMR) spectroscopy was used to investigate the (super 13)C, (super 15)N-labeled DNA hairpin molecule of the sequence d(GCGAAGC) = d(G1C2G3A4A5G6C7), and to determine the one-bond and two-bond NMR spin-spin coupling constants. The result shows that one-bond and two-bond coupling constants are very sensitive to the position of the C and N nucleus in the pyrimidine or purine rings.