4-4-DDT
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01394 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H | |
| Note 1 | Benzene - 7.16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4,4-DDT | Solute | Saturated1 |
| benzene | Solvent | 100% |
| TMS | Reference | 10mM |
Spin System Matrix
| 24 | 20 | 21 | 25 | 28 | 26 | 22 | 23 | 27 | |
|---|---|---|---|---|---|---|---|---|---|
| 24 | 7.034 | 8.8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 7.011 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 7.011 | 8.8 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 7.034 | 0 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 4.574 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 7.034 | 8.8 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.011 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.011 | 8.8 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.034 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.57427 | 0.288058 | standard |
| 6.99975 | 0.260031 | standard |
| 7.01728 | 1.00019 | standard |
| 7.02839 | 1.00024 | standard |
| 7.04592 | 0.259977 | standard |
| -0.966727 | 9.125e-06 | standard |
| 4.57427 | 0.125324 | standard |
| 7.02285 | 1.0 | standard |
| -0.926755 | 4.125e-06 | standard |
| 4.57427 | 0.125817 | standard |
| 7.02284 | 1.0 | standard |
| -0.793746 | 2.125e-06 | standard |
| 4.57427 | 0.126528 | standard |
| 7.02283 | 1.00001 | standard |
| -0.90662 | 2.125e-06 | standard |
| 4.57427 | 0.127267 | standard |
| 7.02284 | 1.0 | standard |
| -0.53487 | 1.125e-06 | standard |
| 4.57427 | 0.128062 | standard |
| 7.02283 | 1.00001 | standard |
| 4.57427 | 0.149605 | standard |
| 6.97732 | 0.0611466 | standard |
| 7.02284 | 1.00001 | standard |
| 7.06832 | 0.0609501 | standard |
| 4.57427 | 0.211903 | standard |
| 6.98998 | 0.12241 | standard |
| 7.01977 | 0.999995 | standard |
| 7.02589 | 1.00002 | standard |
| 7.05578 | 0.122167 | standard |
| 4.57427 | 0.258059 | standard |
| 6.99614 | 0.193934 | standard |
| 7.0182 | 0.999991 | standard |
| 7.02747 | 1.00003 | standard |
| 7.04952 | 0.193954 | standard |
| 4.57427 | 0.288072 | standard |
| 6.99975 | 0.259552 | standard |
| 7.01728 | 1.0002 | standard |
| 7.02839 | 1.00024 | standard |
| 7.04592 | 0.259388 | standard |
| 4.57427 | 0.308863 | standard |
| 7.002 | 0.317545 | standard |
| 7.01665 | 1.00004 | standard |
| 7.02901 | 0.999854 | standard |
| 7.04366 | 0.317366 | standard |
| 4.57427 | 0.324887 | standard |
| 7.00357 | 0.369441 | standard |
| 7.01614 | 0.999854 | standard |
| 7.02952 | 1.00001 | standard |
| 7.04209 | 0.369471 | standard |
| 4.57427 | 0.331754 | standard |
| 7.00416 | 0.391744 | standard |
| 7.01594 | 1.0 | standard |
| 7.02975 | 0.999512 | standard |
| 7.0415 | 0.392112 | standard |
| 4.57427 | 0.338074 | standard |
| 7.00475 | 0.414775 | standard |
| 7.01574 | 1.0 | standard |
| 7.02995 | 0.999413 | standard |
| 7.04093 | 0.414485 | standard |
| 4.57427 | 0.349127 | standard |
| 7.00564 | 0.455176 | standard |
| 7.01534 | 1.0 | standard |
| 7.03032 | 0.999877 | standard |
| 7.04012 | 0.454668 | standard |
| 4.57427 | 0.353939 | standard |
| 7.00594 | 0.472755 | standard |
| 7.01524 | 0.999883 | standard |
| 7.03052 | 1.0 | standard |
| 7.03972 | 0.473402 | standard |
| 4.57427 | 0.358457 | standard |
| 7.00623 | 0.489673 | standard |
| 7.01504 | 1.0 | standard |
| 7.03062 | 0.999855 | standard |
| 7.03943 | 0.490077 | standard |
| 4.57427 | 0.366954 | standard |
| 7.00683 | 0.521628 | standard |
| 7.01475 | 1.0 | standard |
| 7.03092 | 0.999813 | standard |
| 7.03886 | 0.52093 | standard |
| 4.57427 | 0.380862 | standard |
| 7.00762 | 0.574735 | standard |
| 7.01435 | 1.00001 | standard |
| 7.03131 | 0.999679 | standard |
| 7.03807 | 0.5738 | standard |