Diethanolamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01098 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 | |
| Note 1 | 10,11?14,15 | |
| Note 2 | 8,9?12,13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| diethanolamine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 14 | 15 | 10 | 11 | 12 | 13 | 8 | 9 | |
|---|---|---|---|---|---|---|---|---|
| 14 | 3.232 | -12.4 | 3.552 | 5.075 | 0 | 0 | 0 | 0 |
| 15 | 0 | 3.232 | 8.779 | 3.552 | 0 | 0 | 0 | 0 |
| 10 | 0 | 0 | 3.866 | -12.4 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 0 | 3.866 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 3.232 | -12.4 | 3.552 | 5.075 |
| 13 | 0 | 0 | 0 | 0 | 0 | 3.232 | 8.779 | 3.552 |
| 8 | 0 | 0 | 0 | 0 | 0 | 0 | 3.866 | -12.4 |
| 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.866 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.22173 | 0.739277 | standard |
| 3.23213 | 1.00055 | standard |
| 3.24276 | 0.77998 | standard |
| 3.85532 | 0.777621 | standard |
| 3.86591 | 0.997016 | standard |
| 3.8763 | 0.743485 | standard |
| 3.0785 | 0.385896 | standard |
| 3.10285 | 0.423801 | standard |
| 3.20458 | 0.994842 | standard |
| 3.25721 | 0.690489 | standard |
| 3.35135 | 0.945102 | standard |
| 3.55498 | 0.0486381 | standard |
| 3.74451 | 0.927247 | standard |
| 3.84091 | 0.684184 | standard |
| 3.8935 | 1.0 | standard |
| 3.99571 | 0.4263 | standard |
| 4.01883 | 0.390472 | standard |
| 3.14208 | 0.469874 | standard |
| 3.21756 | 0.995275 | standard |
| 3.24849 | 0.601526 | standard |
| 3.31191 | 0.905843 | standard |
| 3.46328 | 0.027499 | standard |
| 3.63448 | 0.027494 | standard |
| 3.78619 | 0.895183 | standard |
| 3.84964 | 0.599977 | standard |
| 3.88029 | 1.0 | standard |
| 3.95656 | 0.476942 | standard |
| 3.16388 | 0.538976 | standard |
| 3.22391 | 0.996799 | standard |
| 3.2439 | 0.611065 | standard |
| 3.29383 | 0.86205 | standard |
| 3.80424 | 0.854981 | standard |
| 3.8542 | 0.609257 | standard |
| 3.87403 | 1.0 | standard |
| 3.93428 | 0.546798 | standard |
| 3.17164 | 0.564867 | standard |
| 3.22569 | 0.996282 | standard |
| 3.24234 | 0.618237 | standard |
| 3.28748 | 0.85412 | standard |
| 3.81063 | 0.845436 | standard |
| 3.85585 | 0.615136 | standard |
| 3.87228 | 1.00001 | standard |
| 3.92646 | 0.571611 | standard |
| 3.17787 | 0.586193 | standard |
| 3.22702 | 0.996249 | standard |
| 3.24074 | 0.627671 | standard |
| 3.28229 | 0.847135 | standard |
| 3.8158 | 0.840144 | standard |
| 3.87104 | 1.0 | standard |
| 3.92024 | 0.592041 | standard |
| 3.20554 | 0.681757 | standard |
| 3.23103 | 1.00007 | standard |
| 3.25798 | 0.814057 | standard |
| 3.8401 | 0.811091 | standard |
| 3.86703 | 0.999853 | standard |
| 3.89254 | 0.687776 | standard |
| 3.2146 | 0.713825 | standard |
| 3.23177 | 0.999343 | standard |
| 3.2496 | 0.797113 | standard |
| 3.84847 | 0.795112 | standard |
| 3.8663 | 1.00005 | standard |
| 3.88345 | 0.718253 | standard |
| 3.21909 | 0.731168 | standard |
| 3.23201 | 0.999883 | standard |
| 3.2453 | 0.790392 | standard |
| 3.85273 | 0.78924 | standard |
| 3.86606 | 1.00006 | standard |
| 3.87899 | 0.73331 | standard |
| 3.22173 | 0.739389 | standard |
| 3.23213 | 1.00055 | standard |
| 3.24276 | 0.776259 | standard |
| 3.85532 | 0.77421 | standard |
| 3.86591 | 0.997022 | standard |
| 3.8763 | 0.743601 | standard |
| 3.22354 | 0.752303 | standard |
| 3.23219 | 0.999908 | standard |
| 3.24103 | 0.76656 | standard |
| 3.85704 | 0.766536 | standard |
| 3.86587 | 1.00001 | standard |
| 3.87453 | 0.753176 | standard |
| 3.22482 | 0.758282 | standard |
| 3.23225 | 0.999742 | standard |
| 3.2398 | 0.764574 | standard |
| 3.85828 | 0.764269 | standard |
| 3.86584 | 1.0008 | standard |
| 3.87328 | 0.763346 | standard |
| 3.22533 | 0.75801 | standard |
| 3.23229 | 0.999858 | standard |
| 3.23931 | 0.763014 | standard |
| 3.85877 | 0.762557 | standard |
| 3.86582 | 1.00082 | standard |
| 3.87279 | 0.761363 | standard |
| 3.22576 | 0.761786 | standard |
| 3.23229 | 1.00015 | standard |
| 3.23889 | 0.763158 | standard |
| 3.85918 | 0.761715 | standard |
| 3.86578 | 0.997712 | standard |
| 3.87231 | 0.761762 | standard |
| 3.22648 | 0.76161 | standard |
| 3.23229 | 0.998694 | standard |
| 3.23816 | 0.761234 | standard |
| 3.85992 | 0.75875 | standard |
| 3.86578 | 1.0 | standard |
| 3.8716 | 0.760859 | standard |
| 3.22678 | 0.762596 | standard |
| 3.23229 | 0.99954 | standard |
| 3.23782 | 0.765379 | standard |
| 3.86022 | 0.759297 | standard |
| 3.86578 | 1.00001 | standard |
| 3.87126 | 0.761927 | standard |
| 3.22708 | 0.759148 | standard |
| 3.23231 | 1.00077 | standard |
| 3.2376 | 0.759342 | standard |
| 3.86048 | 0.753451 | standard |
| 3.86578 | 0.992698 | standard |
| 3.87101 | 0.758557 | standard |
| 3.22756 | 0.76011 | standard |
| 3.23231 | 1.00091 | standard |
| 3.23711 | 0.760358 | standard |
| 3.86095 | 0.76056 | standard |
| 3.86578 | 0.991645 | standard |
| 3.87051 | 0.759075 | standard |
| 3.2283 | 0.765485 | standard |
| 3.2323 | 1.00112 | standard |
| 3.23637 | 0.762122 | standard |
| 3.86167 | 0.752177 | standard |
| 3.86576 | 0.996694 | standard |
| 3.86977 | 0.765292 | standard |