Thiram
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01783 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 | |
| Note 1 | 16,17,18 and 19,20,21 ? 13,14,15 and 22,23,24 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| thiram | Solute | 100mM |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 22 | 23 | 24 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 13 | 3.644 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.644 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.644 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 3.609 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.609 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.609 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 3.644 | -12.5 | -12.5 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.644 | -12.5 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.644 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.609 | -12.5 | -12.5 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.609 | -12.5 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.609 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.6086 | 0.999384 | standard |
| 3.64439 | 1.0 | standard |
| 3.62649 | 1.0 | standard |
| 3.62659 | 1.0 | standard |
| 3.61639 | 0.99994 | standard |
| 3.63659 | 1.0 | standard |
| 3.61346 | 1.0 | standard |
| 3.6395 | 0.999341 | standard |
| 3.61189 | 1.0 | standard |
| 3.64108 | 0.99884 | standard |
| 3.60886 | 1.00001 | standard |
| 3.64413 | 0.999687 | standard |
| 3.60865 | 1.00003 | standard |
| 3.64434 | 0.998627 | standard |
| 3.60861 | 1.00001 | standard |
| 3.64438 | 0.999589 | standard |
| 3.6086 | 0.999978 | standard |
| 3.64439 | 1.0 | standard |
| 3.60859 | 0.999567 | standard |
| 3.64439 | 1.0 | standard |
| 3.60859 | 0.99896 | standard |
| 3.64439 | 1.0 | standard |
| 3.60859 | 0.998978 | standard |
| 3.64439 | 1.0 | standard |
| 3.60859 | 1.0 | standard |
| 3.64439 | 0.999089 | standard |
| 3.60859 | 0.997141 | standard |
| 3.6444 | 1.0 | standard |
| 3.60859 | 0.998625 | standard |
| 3.6444 | 1.0 | standard |
| 3.60859 | 0.999825 | standard |
| 3.6444 | 1.0 | standard |
| 3.60859 | 1.0 | standard |
| 3.6444 | 0.999585 | standard |
| 3.60859 | 0.998001 | standard |
| 3.6444 | 1.0 | standard |