Table 2.

Structure and 1H-NMR data of 3-nitroadipate

Embedded Image
ProtonChemical shift (ppm)Coupling constant2-a (Hz)
13.13J1,2 = 17.7  Hz,  J1,3 = 10.0  Hz
22.87J2,3 = 3.5  Hz
34.99J3,4 = 7.0  Hz,  J3,5 = 7.0  Hz
42.20J4,6 = 6.3  Hz,  J4,7 = 6.3  Hz
52.21J5,6 = 8.1  Hz,  J5,7 = 8.1  Hz
62.46
72.44
  • a The spectrum form indicated that H-4/H-5 and H-6/H-7 were nonequivalent. Spectral simulation and iteration using LAOCOON III allowed the shift differences shown to be estimated. As all the lower-intensity lines in the observed spectrum could not be determined accurately, only estimates (±0.3 Hz) of the couplings J3,4, J3,5, J4,6, J4,7, J5,6, and J5,7 were possible. The remaining couplings are ±0.1 Hz.