Putrescine (1,4 diaminobutane)
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.13(MHz) | |
| RMSD of the fit | 0.00871 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 | |
| Note 1 | RMSD low, but not perfect | |
| Note 2 | Oscar Li |
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 | -26.25 | 6.715 | 6.715 | 5.281 | 6.629 | 0 | 0 |
| 8 | 0 | 1.761 | 6.715 | 6.715 | 11.369 | 5.484 | 0 | 0 |
| 9 | 0 | 0 | 1.761 | -26.25 | 0 | 0 | 4.802 | 6.871 |
| 10 | 0 | 0 | 0 | 1.761 | 0 | 0 | 8.524 | 5.476 |
| 11 | 0 | 0 | 0 | 0 | 3.043 | -13.611 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 0 | 3.041 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 0 | 0 | 3.048 | -12.431 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.039 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.7499 | 0.441097 | standard |
| 1.75653 | 0.563758 | standard |
| 1.76094 | 1.0 | standard |
| 1.77191 | 0.428098 | standard |
| 3.04268 | 0.913101 | standard |
| 3.05354 | 0.424782 | standard |
| 1.59054 | 0.320227 | standard |
| 1.75099 | 0.899123 | standard |
| 1.91104 | 0.512268 | standard |
| 2.89244 | 0.535864 | standard |
| 3.0446 | 1.0 | standard |
| 1.64745 | 0.36296 | standard |
| 1.75625 | 0.96283 | standard |
| 1.80087 | 0.575949 | standard |
| 1.86599 | 0.494558 | standard |
| 2.9398 | 0.493419 | standard |
| 3.04439 | 1.0 | standard |
| 3.15174 | 0.370089 | standard |
| 1.67623 | 0.378905 | standard |
| 1.75829 | 0.972966 | standard |
| 1.79194 | 0.566556 | standard |
| 1.84088 | 0.474401 | standard |
| 2.9648 | 0.472868 | standard |
| 3.04396 | 1.0 | standard |
| 3.12535 | 0.384866 | standard |
| 1.68579 | 0.38487 | standard |
| 1.75884 | 0.974262 | standard |
| 1.7887 | 0.563558 | standard |
| 1.83234 | 0.466869 | standard |
| 2.97336 | 0.466009 | standard |
| 3.04382 | 1.0 | standard |
| 3.11631 | 0.389926 | standard |
| 1.69342 | 0.389208 | standard |
| 1.75924 | 0.975572 | standard |
| 1.78612 | 0.560961 | standard |
| 1.82543 | 0.461248 | standard |
| 2.98025 | 0.460093 | standard |
| 3.04368 | 1.00001 | standard |
| 3.10903 | 0.394551 | standard |
| 1.7275 | 0.419345 | standard |
| 1.74707 | 0.551926 | standard |
| 1.76054 | 0.987186 | standard |
| 1.79365 | 0.435416 | standard |
| 3.01196 | 0.429018 | standard |
| 3.0432 | 1.00001 | standard |
| 3.07616 | 0.424659 | standard |
| 1.73871 | 0.433546 | standard |
| 1.75177 | 0.560708 | standard |
| 1.76079 | 1.00007 | standard |
| 1.78284 | 0.431495 | standard |
| 3.02273 | 0.419416 | standard |
| 3.04308 | 0.996702 | standard |
| 3.0651 | 0.437665 | standard |
| 1.74431 | 0.436995 | standard |
| 1.75422 | 0.561599 | standard |
| 1.76087 | 1.00003 | standard |
| 1.7774 | 0.427763 | standard |
| 3.02815 | 0.410976 | standard |
| 3.04301 | 0.972839 | standard |
| 3.05949 | 0.436606 | standard |
| 1.74767 | 0.439323 | standard |
| 1.75567 | 0.563666 | standard |
| 1.76092 | 1.00007 | standard |
| 1.77412 | 0.428934 | standard |
| 3.03154 | 0.409086 | standard |
| 3.04288 | 0.942943 | standard |
| 3.05599 | 0.42936 | standard |
| 1.7499 | 0.441108 | standard |
| 1.75653 | 0.563827 | standard |
| 1.76094 | 1.0 | standard |
| 1.77191 | 0.427798 | standard |
| 3.04268 | 0.913025 | standard |
| 3.05354 | 0.4245 | standard |
| 1.75149 | 0.443169 | standard |
| 1.75715 | 0.563137 | standard |
| 1.76096 | 1.00003 | standard |
| 1.77036 | 0.427375 | standard |
| 3.04251 | 0.888258 | standard |
| 3.05179 | 0.42087 | standard |
| 1.75214 | 0.443381 | standard |
| 1.75748 | 0.565183 | standard |
| 1.76096 | 1.00003 | standard |
| 1.76976 | 0.423855 | standard |
| 3.04245 | 0.879221 | standard |
| 3.05104 | 0.420333 | standard |
| 1.75268 | 0.443245 | standard |
| 1.76097 | 1.0001 | standard |
| 1.76917 | 0.424161 | standard |
| 3.04239 | 0.871441 | standard |
| 3.05038 | 0.420113 | standard |
| 1.75361 | 0.44589 | standard |
| 1.76096 | 1.0001 | standard |
| 1.76824 | 0.426191 | standard |
| 3.03552 | 0.347941 | standard |
| 3.04231 | 0.863164 | standard |
| 3.04937 | 0.422936 | standard |
| 1.754 | 0.446524 | standard |
| 1.75814 | 0.565511 | standard |
| 1.76096 | 1.00004 | standard |
| 1.76786 | 0.426131 | standard |
| 3.0356 | 0.347848 | standard |
| 3.04229 | 0.856007 | standard |
| 3.04462 | 0.628259 | standard |
| 3.04895 | 0.425522 | standard |
| 1.75434 | 0.445494 | standard |
| 1.76097 | 1.00013 | standard |
| 1.76752 | 0.423374 | standard |
| 3.03583 | 0.350282 | standard |
| 3.04226 | 0.854155 | standard |
| 3.04477 | 0.613735 | standard |
| 3.04856 | 0.426411 | standard |
| 1.75497 | 0.449146 | standard |
| 1.76098 | 1.00038 | standard |
| 1.76692 | 0.422034 | standard |
| 3.03635 | 0.344928 | standard |
| 3.04222 | 0.842928 | standard |
| 3.04487 | 0.585403 | standard |
| 3.04766 | 0.426878 | standard |
| 3.05621 | 0.0598381 | standard |
| 1.75589 | 0.450508 | standard |
| 1.76097 | 1.00024 | standard |
| 1.76594 | 0.42263 | standard |
| 3.03696 | 0.351375 | standard |
| 3.04212 | 0.825822 | standard |
| 3.04527 | 0.528283 | standard |
| 3.05488 | 0.064876 | standard |