Triethanolamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00685 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 | |
| Note 1 | 3-symmetric (edited XML) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| triethanolamine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 17 | 18 | 13 | 14 | 19 | 20 | 15 | 16 | 21 | 22 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 11 | 3.397 | -12.4 | 3.295 | 6.472 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 3.397 | 6.429 | 5.22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.923 | -12.4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 3.923 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 3.397 | -12.4 | 3.295 | 6.472 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 3.397 | 6.429 | 5.22 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 3.923 | -12.4 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.923 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.397 | -12.4 | 3.295 | 6.472 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.397 | 6.429 | 5.22 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.923 | -12.4 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.923 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.3861 | 0.684282 | standard |
| 3.39661 | 0.996716 | standard |
| 3.40746 | 0.733642 | standard |
| 3.91218 | 0.733358 | standard |
| 3.92303 | 1.00003 | standard |
| 3.93354 | 0.684257 | standard |
| 3.26688 | 0.363529 | standard |
| 3.3738 | 0.84821 | standard |
| 3.41685 | 0.65477 | standard |
| 3.50991 | 0.9994 | standard |
| 3.80981 | 1.0 | standard |
| 3.90283 | 0.655871 | standard |
| 3.94581 | 0.848448 | standard |
| 4.05272 | 0.363375 | standard |
| 3.30481 | 0.448529 | standard |
| 3.38102 | 1.0 | standard |
| 3.47426 | 0.929173 | standard |
| 3.84538 | 0.929086 | standard |
| 3.93865 | 0.999927 | standard |
| 4.01479 | 0.447652 | standard |
| 3.32695 | 0.497837 | standard |
| 3.38712 | 0.999831 | standard |
| 3.45831 | 0.847289 | standard |
| 3.62005 | 0.0201011 | standard |
| 3.69959 | 0.0200961 | standard |
| 3.86138 | 0.848554 | standard |
| 3.93256 | 1.0 | standard |
| 3.99268 | 0.497843 | standard |
| 3.3348 | 0.520269 | standard |
| 3.38896 | 1.00001 | standard |
| 3.45213 | 0.829473 | standard |
| 3.86751 | 0.829326 | standard |
| 3.93069 | 0.999596 | standard |
| 3.98483 | 0.520243 | standard |
| 3.34119 | 0.538021 | standard |
| 3.39037 | 0.999703 | standard |
| 3.44703 | 0.814478 | standard |
| 3.87266 | 0.815866 | standard |
| 3.92932 | 1.00001 | standard |
| 3.97845 | 0.538022 | standard |
| 3.36955 | 0.627408 | standard |
| 3.39513 | 0.998917 | standard |
| 3.42284 | 0.766915 | standard |
| 3.8968 | 0.766746 | standard |
| 3.9245 | 1.0 | standard |
| 3.95009 | 0.627354 | standard |
| 3.37883 | 0.658208 | standard |
| 3.39609 | 0.999967 | standard |
| 3.41438 | 0.747803 | standard |
| 3.9053 | 0.749363 | standard |
| 3.92355 | 1.00007 | standard |
| 3.94086 | 0.659844 | standard |
| 3.38338 | 0.67401 | standard |
| 3.39647 | 1.00011 | standard |
| 3.41008 | 0.738372 | standard |
| 3.90956 | 0.737879 | standard |
| 3.92321 | 0.995936 | standard |
| 3.93626 | 0.67444 | standard |
| 3.3861 | 0.6844 | standard |
| 3.39661 | 0.999906 | standard |
| 3.40746 | 0.733499 | standard |
| 3.91218 | 0.733413 | standard |
| 3.92303 | 1.00003 | standard |
| 3.93354 | 0.684318 | standard |
| 3.38793 | 0.697515 | standard |
| 3.39673 | 1.0 | standard |
| 3.40573 | 0.729739 | standard |
| 3.91396 | 0.729093 | standard |
| 3.92296 | 0.998502 | standard |
| 3.93171 | 0.698004 | standard |
| 3.38921 | 0.701676 | standard |
| 3.39674 | 1.00002 | standard |
| 3.40449 | 0.714182 | standard |
| 3.9152 | 0.715465 | standard |
| 3.92289 | 0.994793 | standard |
| 3.93043 | 0.701915 | standard |
| 3.38976 | 0.701898 | standard |
| 3.39674 | 0.995159 | standard |
| 3.404 | 0.710669 | standard |
| 3.91569 | 0.711859 | standard |
| 3.92289 | 1.00008 | standard |
| 3.92993 | 0.698586 | standard |
| 3.3902 | 0.705518 | standard |
| 3.3968 | 1.00019 | standard |
| 3.40355 | 0.709401 | standard |
| 3.91614 | 0.708602 | standard |
| 3.92289 | 0.99407 | standard |
| 3.92949 | 0.708402 | standard |
| 3.39094 | 0.710209 | standard |
| 3.39687 | 1.0007 | standard |
| 3.40281 | 0.710684 | standard |
| 3.91688 | 0.712322 | standard |
| 3.92283 | 0.996074 | standard |
| 3.9287 | 0.71088 | standard |
| 3.39124 | 0.706064 | standard |
| 3.39687 | 0.991341 | standard |
| 3.40246 | 0.708908 | standard |
| 3.91717 | 0.708057 | standard |
| 3.92283 | 1.00012 | standard |
| 3.9284 | 0.706472 | standard |
| 3.39154 | 0.706887 | standard |
| 3.39686 | 0.997569 | standard |
| 3.40222 | 0.70791 | standard |
| 3.91747 | 0.709516 | standard |
| 3.92283 | 1.00013 | standard |
| 3.9281 | 0.70776 | standard |
| 3.39203 | 0.706324 | standard |
| 3.39686 | 0.996716 | standard |
| 3.40177 | 0.708434 | standard |
| 3.91797 | 0.709465 | standard |
| 3.92283 | 1.00016 | standard |
| 3.92761 | 0.707347 | standard |
| 3.39277 | 0.709823 | standard |
| 3.39686 | 0.997962 | standard |
| 3.40098 | 0.711136 | standard |
| 3.91866 | 0.709858 | standard |
| 3.92283 | 1.00023 | standard |
| 3.92687 | 0.710886 | standard |