Putrescine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00776 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 | |
| pKa | 10.80 | |
| pKa | 9.63 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Putrescine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|---|---|---|
| 7 | 1.761 | -12.92 | 12.016 | 4.441 | 0 | 0 | 7.184 | 6.535 |
| 8 | 0 | 1.761 | 14.087 | 2.048 | 0 | 0 | 8.2 | 7.517 |
| 9 | 0 | 0 | 1.761 | -12.922 | 7.834 | 7.985 | 0 | 0 |
| 10 | 0 | 0 | 0 | 1.761 | 3.094 | 8.277 | 0 | 0 |
| 11 | 0 | 0 | 0 | 0 | 3.045 | -12.434 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 0 | 3.044 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 0 | 0 | 3.046 | -12.431 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.044 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.7206 | 0.0150162 | standard |
| 1.74765 | 0.366825 | standard |
| 1.75435 | 0.556224 | standard |
| 1.76125 | 1.0 | standard |
| 1.76808 | 0.553608 | standard |
| 1.77488 | 0.368417 | standard |
| 1.80181 | 0.014998 | standard |
| 3.03107 | 0.392632 | standard |
| 3.04472 | 0.901668 | standard |
| 3.05834 | 0.384496 | standard |
| 1.66098 | 0.551068 | standard |
| 1.74637 | 1.0 | standard |
| 1.83127 | 0.650198 | standard |
| 1.91927 | 0.502965 | standard |
| 2.24155 | 0.0301351 | standard |
| 2.27131 | 0.0300651 | standard |
| 2.51709 | 0.0304211 | standard |
| 2.60061 | 0.0304231 | standard |
| 2.88914 | 0.534541 | standard |
| 3.04635 | 0.974439 | standard |
| 1.64658 | 0.322166 | standard |
| 1.69734 | 0.546187 | standard |
| 1.75472 | 1.0 | standard |
| 1.81156 | 0.601569 | standard |
| 1.86978 | 0.444244 | standard |
| 2.0899 | 0.0210851 | standard |
| 2.29442 | 0.00654012 | standard |
| 2.68447 | 0.018188 | standard |
| 2.74155 | 0.0210191 | standard |
| 2.93741 | 0.472211 | standard |
| 3.04616 | 0.93113 | standard |
| 1.50827 | 0.0130811 | standard |
| 1.67494 | 0.331522 | standard |
| 1.71451 | 0.545879 | standard |
| 1.75765 | 1.0 | standard |
| 1.80034 | 0.582159 | standard |
| 1.84375 | 0.420488 | standard |
| 2.01 | 0.018646 | standard |
| 2.1623 | 0.00502712 | standard |
| 2.77309 | 0.0154191 | standard |
| 2.96297 | 0.446961 | standard |
| 3.04567 | 0.918089 | standard |
| 3.13201 | 0.338412 | standard |
| 1.53475 | 0.0136131 | standard |
| 1.68459 | 0.334966 | standard |
| 1.72006 | 0.546155 | standard |
| 1.75843 | 1.0 | standard |
| 1.79639 | 0.576574 | standard |
| 1.83487 | 0.413129 | standard |
| 1.98367 | 0.0176531 | standard |
| 2.11797 | 0.00474212 | standard |
| 2.80315 | 0.0148361 | standard |
| 2.97167 | 0.439632 | standard |
| 3.0455 | 0.914094 | standard |
| 3.12234 | 0.343753 | standard |
| 1.55717 | 0.0137481 | standard |
| 1.69229 | 0.338411 | standard |
| 1.72446 | 0.547369 | standard |
| 1.75899 | 1.0 | standard |
| 1.79318 | 0.572296 | standard |
| 1.82771 | 0.407696 | standard |
| 1.9612 | 0.017496 | standard |
| 2.08157 | 0.00456012 | standard |
| 2.82745 | 0.0136461 | standard |
| 2.97868 | 0.434134 | standard |
| 3.04538 | 0.911727 | standard |
| 3.11449 | 0.34697 | standard |
| 1.65953 | 0.0143422 | standard |
| 1.727 | 0.358986 | standard |
| 1.7435 | 0.554309 | standard |
| 1.76074 | 1.0 | standard |
| 1.77787 | 0.55579 | standard |
| 1.79495 | 0.378524 | standard |
| 1.86217 | 0.0159082 | standard |
| 3.01108 | 0.406808 | standard |
| 3.04488 | 0.905807 | standard |
| 3.07921 | 0.372475 | standard |
| 1.6935 | 0.014622 | standard |
| 1.73848 | 0.365483 | standard |
| 1.74959 | 0.557252 | standard |
| 1.76108 | 1.00004 | standard |
| 1.7725 | 0.55216 | standard |
| 1.78382 | 0.37108 | standard |
| 1.82867 | 0.0154511 | standard |
| 3.02215 | 0.396569 | standard |
| 3.04479 | 0.90475 | standard |
| 3.06759 | 0.382722 | standard |
| 1.71046 | 0.014929 | standard |
| 1.74422 | 0.366489 | standard |
| 1.75259 | 0.556426 | standard |
| 1.7612 | 1.0002 | standard |
| 1.76977 | 0.551674 | standard |
| 1.77825 | 0.369068 | standard |
| 1.81178 | 0.0150816 | standard |
| 3.02771 | 0.393339 | standard |
| 3.04475 | 0.903048 | standard |
| 3.0618 | 0.384548 | standard |
| 1.72069 | 0.0150271 | standard |
| 1.74766 | 0.366301 | standard |
| 1.75435 | 0.555835 | standard |
| 1.76125 | 1.0 | standard |
| 1.76808 | 0.553079 | standard |
| 1.77486 | 0.368769 | standard |
| 1.80171 | 0.015005 | standard |
| 3.03107 | 0.392527 | standard |
| 3.04472 | 0.901526 | standard |
| 3.05834 | 0.38434 | standard |
| 1.72739 | 0.0150117 | standard |
| 1.74996 | 0.367382 | standard |
| 1.75552 | 0.555186 | standard |
| 1.76127 | 1.00009 | standard |
| 1.76697 | 0.551852 | standard |
| 1.77263 | 0.367616 | standard |
| 1.79498 | 0.0150051 | standard |
| 3.03331 | 0.393255 | standard |
| 3.04471 | 0.900262 | standard |
| 3.05604 | 0.383522 | standard |
| 1.73232 | 0.0150341 | standard |
| 1.75159 | 0.36717 | standard |
| 1.75639 | 0.554096 | standard |
| 1.7613 | 1.0005 | standard |
| 1.76618 | 0.55294 | standard |
| 1.77102 | 0.36773 | standard |
| 1.79027 | 0.0149992 | standard |
| 3.03491 | 0.39165 | standard |
| 3.0447 | 0.89795 | standard |
| 3.05439 | 0.384371 | standard |
| 1.73423 | 0.0149875 | standard |
| 1.75224 | 0.367729 | standard |
| 1.75675 | 0.553817 | standard |
| 1.7613 | 1.00054 | standard |
| 1.76589 | 0.551663 | standard |
| 1.77035 | 0.36913 | standard |
| 1.7883 | 0.0150496 | standard |
| 3.03559 | 0.393305 | standard |
| 3.0447 | 0.898947 | standard |
| 3.0537 | 0.382783 | standard |
| 1.73598 | 0.0150422 | standard |
| 1.75282 | 0.367508 | standard |
| 1.75701 | 0.555647 | standard |
| 1.7613 | 1.00056 | standard |
| 1.7656 | 0.552618 | standard |
| 1.76982 | 0.368192 | standard |
| 1.78662 | 0.0150434 | standard |
| 3.03611 | 0.391624 | standard |
| 3.0447 | 0.895687 | standard |
| 3.05314 | 0.383533 | standard |
| 1.73874 | 0.0150001 | standard |
| 1.75377 | 0.368463 | standard |
| 1.75751 | 0.556184 | standard |
| 1.76131 | 1.00046 | standard |
| 1.76511 | 0.552711 | standard |
| 1.76887 | 0.369136 | standard |
| 1.78386 | 0.015025 | standard |
| 3.03705 | 0.39104 | standard |
| 3.0447 | 0.894877 | standard |
| 3.05223 | 0.381599 | standard |
| 1.73992 | 0.015017 | standard |
| 1.75416 | 0.36682 | standard |
| 1.7577 | 0.553064 | standard |
| 1.76131 | 1.0004 | standard |
| 1.76491 | 0.552123 | standard |
| 1.76848 | 0.368473 | standard |
| 1.78265 | 0.0149723 | standard |
| 3.03746 | 0.391867 | standard |
| 3.0447 | 0.894605 | standard |
| 3.0518 | 0.382148 | standard |
| 1.74102 | 0.0149954 | standard |
| 1.75454 | 0.367553 | standard |
| 1.75789 | 0.554808 | standard |
| 1.76131 | 1.00044 | standard |
| 1.76475 | 0.553278 | standard |
| 1.76812 | 0.369501 | standard |
| 1.78157 | 0.0150271 | standard |
| 3.03782 | 0.390474 | standard |
| 3.04469 | 0.892957 | standard |
| 3.05145 | 0.381409 | standard |
| 1.74289 | 0.015034 | standard |
| 1.75513 | 0.367419 | standard |
| 1.75819 | 0.554444 | standard |
| 1.76132 | 1.00038 | standard |
| 1.76443 | 0.55158 | standard |
| 1.7675 | 0.370315 | standard |
| 1.77972 | 0.0150737 | standard |
| 3.03843 | 0.390758 | standard |
| 3.04469 | 0.889546 | standard |
| 3.0508 | 0.377352 | standard |
| 1.74576 | 0.0150002 | standard |
| 1.75609 | 0.369569 | standard |
| 1.75867 | 0.553378 | standard |
| 1.76132 | 1.00036 | standard |
| 1.76396 | 0.553103 | standard |
| 1.76656 | 0.367777 | standard |
| 1.77693 | 0.0150189 | standard |
| 3.03938 | 0.392192 | standard |
| 3.04469 | 0.883498 | standard |
| 3.04984 | 0.380835 | standard |