TABLE 2

Comparison of experimental and calculated (HF/SVP) maximal complexation-induced chemical shifts, Δδmax, for the guest protons in host-guest complexes of MTs with Lys or Arg derivatives

Δδmaxa (ppm) at position
HostGuestMethodΓδε
CLR01Ac-Lys-OMeExperimental3.91
Calculated4.625.513.62
CLR01KAAExperimental2.283.225.92
Calculated2.555.085.71
CLR02Ac-Lys-OMeExperimental1.57, 1.45b> 4
Calculated1.723.42, 3.213.46
CLR04Ac-Lys-OMeExperimental2.644.413.75
Calculated1.103.194.39
CLR05Ac-Lys-OMeExperimental0.400.540.94
Ac-Lys-OMe inCalculated1.693.055.44
Ac-Lys-OMe outCalculated0.410.720.03
CLR01Ac-Arg-OMeExperimental2.543.75
Calculated2.465.46
CLR02Ts-Arg-OMeExperimental4.09, 3.29b3.90
Calculated2.51, 1.67b4.30
CLR04Ac-Arg-OMeExperimental2.513.86
Calculated0.633.86
CLR05Ac-Arg-OMeExperimental0.62, 0.48b0.96
Ac-Arg-OMe inCalculated1.39, 1.04b3.36
Ac-Arg-OMe outCalculated0.38, 0.36b0.26
  • aΔδmax = δ0-δC; δ0 and δC are the 1H-NMR chemical shifts of the free and complexed guest molecule, respectively. bdiastereotopic H atoms.