TABLE 2.
Structure and 1H-NMR data of 3-nitroadipate
 |
| Proton | Chemical shift (ppm) | Coupling constanta (Hz) |
|---|---|---|
| 1 | 3.13 | J1,2 = 17.7 Hz, J1,3 = 10.0 Hz |
| 2 | 2.87 | J2,3 = 3.5 Hz |
| 3 | 4.99 | J3,4 = 7.0 Hz, J3,5 = 7.0 Hz |
| 4 | 2.20 | J4,6 = 6.3 Hz, J4,7 = 6.3 Hz |
| 5 | 2.21 | J5,6 = 8.1 Hz, J5,7 = 8.1 Hz |
| 6 | 2.46 | |
| 7 | 2.44 |
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.