4-Chlorobenzaldehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.02743 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H | |
| Note 1 | 35Cl/37Cl isotope effects 12,13 - poor fit |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-chlorobenzaldehyde | Solute | 100mM |
| benzene | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 12 | 10 | 11 | 13 | 14 | |
|---|---|---|---|---|---|
| 12 | 7.163 | 7.659 | 0 | 1.95 | 0 |
| 10 | 0 | 6.9 | 1.95 | 0 | 0 |
| 11 | 0 | 0 | 6.9 | 7.659 | 0 |
| 13 | 0 | 0 | 0 | 7.163 | 0 |
| 14 | 0 | 0 | 0 | 0 | 9.422 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.627708 | 1.125e-06 | standard |
| 6.89026 | 0.777184 | standard |
| 6.90923 | 0.893144 | standard |
| 7.1536 | 0.893083 | standard |
| 7.17256 | 0.779008 | standard |
| 9.4222 | 1.0 | standard |
| -0.994003 | 5.9125e-05 | standard |
| 6.77131 | 0.255273 | standard |
| 6.96699 | 0.999996 | standard |
| 7.09584 | 1.0 | standard |
| 7.29151 | 0.255366 | standard |
| 9.4222 | 0.72034 | standard |
| -0.979026 | 3.0125e-05 | standard |
| 6.82113 | 0.40119 | standard |
| 6.94988 | 1.0 | standard |
| 7.113 | 0.999494 | standard |
| 7.24177 | 0.401311 | standard |
| 9.4222 | 0.832775 | standard |
| -0.960974 | 1.8125e-05 | standard |
| 6.84373 | 0.504243 | standard |
| 6.93968 | 1.0 | standard |
| 7.12322 | 0.999906 | standard |
| 7.21912 | 0.503988 | standard |
| 9.4222 | 0.898628 | standard |
| -0.976844 | 1.5125e-05 | standard |
| 6.85084 | 0.544182 | standard |
| 6.93594 | 0.999891 | standard |
| 7.12688 | 1.00002 | standard |
| 7.21198 | 0.54419 | standard |
| 9.4222 | 0.923397 | standard |
| -0.94322 | 1.2125e-05 | standard |
| 6.85645 | 0.575447 | standard |
| 6.93291 | 0.999999 | standard |
| 7.12992 | 1.0 | standard |
| 7.20637 | 0.575452 | standard |
| 9.4222 | 0.944187 | standard |
| -0.791663 | 3.125e-06 | standard |
| 6.87971 | 0.721141 | standard |
| 6.91772 | 0.947305 | standard |
| 7.1451 | 0.947304 | standard |
| 7.18311 | 0.721029 | standard |
| 9.4222 | 1.0 | standard |
| -0.246436 | 1.125e-06 | standard |
| 6.88682 | 0.759116 | standard |
| 6.91218 | 0.910921 | standard |
| 7.15071 | 0.911837 | standard |
| 7.176 | 0.759187 | standard |
| 9.4222 | 1.0 | standard |
| -0.627212 | 1.125e-06 | standard |
| 6.89026 | 0.777208 | standard |
| 6.90923 | 0.893207 | standard |
| 7.1536 | 0.893146 | standard |
| 7.17256 | 0.779032 | standard |
| 9.4222 | 1.0 | standard |
| -0.963553 | 1.125e-06 | standard |
| 6.89232 | 0.788279 | standard |
| 6.90746 | 0.880655 | standard |
| 7.15536 | 0.880535 | standard |
| 7.17053 | 0.789658 | standard |
| 9.4222 | 1.0 | standard |
| 6.8936 | 0.796284 | standard |
| 6.90628 | 0.874054 | standard |
| 7.15654 | 0.874495 | standard |
| 7.16922 | 0.796293 | standard |
| 9.4222 | 1.0 | standard |
| 6.89459 | 0.803289 | standard |
| 6.90539 | 0.870418 | standard |
| 7.15743 | 0.870418 | standard |
| 7.16823 | 0.803289 | standard |
| 9.4222 | 1.0 | standard |
| 6.89498 | 0.803739 | standard |
| 6.9051 | 0.866789 | standard |
| 7.15772 | 0.866684 | standard |
| 7.16784 | 0.807792 | standard |
| 9.4222 | 1.0 | standard |
| 6.89527 | 0.804997 | standard |
| 6.90481 | 0.863609 | standard |
| 7.15812 | 0.868003 | standard |
| 7.16755 | 0.804759 | standard |
| 9.4222 | 1.0 | standard |
| 6.89587 | 0.812789 | standard |
| 6.90421 | 0.86513 | standard |
| 7.15861 | 0.864833 | standard |
| 7.16706 | 0.80753 | standard |
| 9.4222 | 1.0 | standard |
| 6.89606 | 0.809498 | standard |
| 6.90402 | 0.858798 | standard |
| 7.1588 | 0.858662 | standard |
| 7.16676 | 0.814661 | standard |
| 9.4222 | 1.0 | standard |
| 6.89626 | 0.812163 | standard |
| 6.90382 | 0.858425 | standard |
| 7.159 | 0.859124 | standard |
| 7.16657 | 0.812177 | standard |
| 9.4222 | 1.0 | standard |
| 6.89665 | 0.832348 | standard |
| 6.90353 | 0.840402 | standard |
| 7.15929 | 0.840039 | standard |
| 7.16627 | 0.825737 | standard |
| 9.4222 | 1.0 | standard |
| 6.89714 | 0.825612 | standard |
| 6.90304 | 0.838621 | standard |
| 7.15989 | 0.845181 | standard |
| 7.16568 | 0.833135 | standard |
| 9.4222 | 1.0 | standard |