O-O-diethyl-thiophosphate
Simulation outputs:
|
Parameter | Value | |||||||||
| Field strength | 499.84(MHz) | ||||||||||
| RMSD of the fit | 0.01347 | ||||||||||
| Temperature | 298 K | ||||||||||
| pH | 7.4 | ||||||||||
| InChI | InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1 | ||||||||||
| Note 1 | None | ||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| O,O-diethyl thiophosphate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 13 | 17 | 18 | 19 | 20 | 14 | 15 | 16 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 11 | 1.262 | -14.0 | -14.0 | 7.214 | 7.214 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 1.262 | -14.0 | 7.214 | 7.214 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 1.262 | 7.214 | 7.214 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 3.972 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.972 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.972 | 0 | 7.214 | 7.214 | 7.214 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 3.972 | 7.214 | 7.214 | 7.214 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.262 | -14.0 | -14.0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.262 | -14.0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.262 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.24705 | 0.511994 | standard |
| 1.26149 | 1.0006 | standard |
| 1.27591 | 0.51168 | standard |
| 3.94217 | 0.121076 | standard |
| 3.95679 | 0.413964 | standard |
| 3.97177 | 0.585858 | standard |
| 3.98675 | 0.413693 | standard |
| 4.00135 | 0.121101 | standard |
| 1.0764 | 0.460271 | standard |
| 1.25581 | 1.0 | standard |
| 1.43486 | 0.533507 | standard |
| 3.61196 | 0.123631 | standard |
| 3.79453 | 0.402686 | standard |
| 3.98059 | 0.556628 | standard |
| 4.16541 | 0.374996 | standard |
| 4.34946 | 0.100145 | standard |
| 1.13898 | 0.4824 | standard |
| 1.2589 | 1.0 | standard |
| 1.37874 | 0.523656 | standard |
| 3.72941 | 0.131513 | standard |
| 3.8514 | 0.436585 | standard |
| 3.97586 | 0.609917 | standard |
| 4.09976 | 0.418665 | standard |
| 4.22204 | 0.11669 | standard |
| 1.17001 | 0.494586 | standard |
| 1.26003 | 1.0 | standard |
| 1.34999 | 0.518545 | standard |
| 3.78908 | 0.121771 | standard |
| 3.88059 | 0.407881 | standard |
| 3.97402 | 0.573673 | standard |
| 4.06724 | 0.399335 | standard |
| 4.15881 | 0.113534 | standard |
| 1.18031 | 0.498817 | standard |
| 1.26035 | 1.0 | standard |
| 1.34036 | 0.514983 | standard |
| 3.80913 | 0.121094 | standard |
| 3.89047 | 0.406788 | standard |
| 3.97352 | 0.575126 | standard |
| 4.05649 | 0.403047 | standard |
| 4.13786 | 0.114852 | standard |
| 1.18855 | 0.502069 | standard |
| 1.26056 | 1.0 | standard |
| 1.33256 | 0.51405 | standard |
| 3.8252 | 0.141658 | standard |
| 3.89843 | 0.479397 | standard |
| 3.9732 | 0.677369 | standard |
| 4.04789 | 0.475575 | standard |
| 4.1211 | 0.136507 | standard |
| 1.22524 | 0.510825 | standard |
| 1.2613 | 1.00009 | standard |
| 1.29732 | 0.510874 | standard |
| 3.89809 | 0.118593 | standard |
| 3.93467 | 0.405615 | standard |
| 3.97208 | 0.574268 | standard |
| 4.00949 | 0.406603 | standard |
| 4.04607 | 0.118382 | standard |
| 1.23736 | 0.511745 | standard |
| 1.26141 | 1.00012 | standard |
| 1.28543 | 0.511627 | standard |
| 3.92253 | 0.117299 | standard |
| 3.94693 | 0.402695 | standard |
| 3.97187 | 0.567411 | standard |
| 3.9968 | 0.403226 | standard |
| 4.02124 | 0.117429 | standard |
| 1.24341 | 0.511839 | standard |
| 1.26144 | 1.0 | standard |
| 1.27948 | 0.511981 | standard |
| 3.93478 | 0.120909 | standard |
| 3.95311 | 0.415516 | standard |
| 3.97182 | 0.585864 | standard |
| 3.99053 | 0.415049 | standard |
| 4.00884 | 0.120967 | standard |
| 1.24707 | 0.511727 | standard |
| 1.26149 | 1.0006 | standard |
| 1.27589 | 0.512168 | standard |
| 3.94217 | 0.121062 | standard |
| 3.95681 | 0.414551 | standard |
| 3.97177 | 0.584388 | standard |
| 3.98674 | 0.413545 | standard |
| 4.00135 | 0.121059 | standard |
| 1.24948 | 0.511996 | standard |
| 1.26149 | 1.00086 | standard |
| 1.27351 | 0.512138 | standard |
| 3.94707 | 0.113265 | standard |
| 3.95928 | 0.388453 | standard |
| 3.97176 | 0.549728 | standard |
| 3.98424 | 0.388821 | standard |
| 3.99645 | 0.113289 | standard |
| 1.25121 | 0.512548 | standard |
| 1.26149 | 1.00116 | standard |
| 1.27178 | 0.512539 | standard |
| 3.9506 | 0.121162 | standard |
| 3.96104 | 0.414874 | standard |
| 3.97174 | 0.58793 | standard |
| 3.98244 | 0.416474 | standard |
| 3.99292 | 0.121116 | standard |
| 1.25186 | 0.5122 | standard |
| 1.26149 | 1.00133 | standard |
| 1.27108 | 0.512697 | standard |
| 3.95202 | 0.118012 | standard |
| 3.96178 | 0.404541 | standard |
| 3.97176 | 0.571599 | standard |
| 3.98174 | 0.404526 | standard |
| 3.9915 | 0.118016 | standard |
| 1.2525 | 0.512478 | standard |
| 1.26149 | 1.00151 | standard |
| 1.27049 | 0.512747 | standard |
| 3.95324 | 0.137095 | standard |
| 3.9624 | 0.470452 | standard |
| 3.97176 | 0.665115 | standard |
| 3.98112 | 0.467191 | standard |
| 3.99023 | 0.137033 | standard |
| 1.25349 | 0.512924 | standard |
| 1.26149 | 1.0019 | standard |
| 1.2695 | 0.512929 | standard |
| 3.95529 | 0.114649 | standard |
| 3.96343 | 0.39411 | standard |
| 3.97175 | 0.552438 | standard |
| 3.98005 | 0.392426 | standard |
| 3.98819 | 0.11447 | standard |
| 1.25391 | 0.513957 | standard |
| 1.26149 | 1.00211 | standard |
| 1.26908 | 0.514081 | standard |
| 3.95616 | 0.11752 | standard |
| 3.96386 | 0.403149 | standard |
| 3.97173 | 0.565592 | standard |
| 3.97959 | 0.403396 | standard |
| 3.98731 | 0.117732 | standard |
| 1.25431 | 0.514128 | standard |
| 1.26149 | 1.00233 | standard |
| 1.26868 | 0.514192 | standard |
| 3.95692 | 0.120887 | standard |
| 3.96426 | 0.41622 | standard |
| 3.97175 | 0.583799 | standard |
| 3.97923 | 0.410963 | standard |
| 3.9865 | 0.121036 | standard |
| 1.25493 | 0.513487 | standard |
| 1.26149 | 1.0028 | standard |
| 1.26806 | 0.513805 | standard |
| 3.95827 | 0.121705 | standard |
| 3.96491 | 0.416177 | standard |
| 3.97171 | 0.586595 | standard |
| 3.97851 | 0.416163 | standard |
| 3.98515 | 0.121719 | standard |
| 1.25597 | 0.510218 | standard |
| 1.26154 | 1.0 | standard |
| 1.26707 | 0.510396 | standard |
| 3.96032 | 0.124805 | standard |
| 3.96595 | 0.42818 | standard |
| 3.97171 | 0.605369 | standard |
| 3.97747 | 0.428058 | standard |
| 3.98311 | 0.124831 | standard |