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Match factor, RMS of assignment, structure purity, reliability, R2 of possible isomers related to experimental 1H NMR data
| Experimental 1H-NMR | Isomer A | Isomer B | Isomer C |
|---|---|---|---|
| Match factor | 0.94 | 0.44 | 0.19 |
| RMS of assignment (ppm) | 0.62 | 0.87 | 0.77 |
| Structure purity (%) | 99.0 | 87.0 | 86.8 |
| Reliability (%) | 87.0 | 74.7 | 68.5 |
| R2 | 0.97 | 0.88 | 0.89 |
