Cadaverine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01443 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 | |
| pKa | 10.05 | |
| pKa | 10.93 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Cadaverine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 8 | 9 | 10 | 11 | 14 | 15 | 12 | 13 | 16 | 17 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 1.46 | -12.4 | 5.909 | 10.257 | 0 | 0 | 7.9 | 7.9 | 0 | 0 |
| 9 | 0 | 1.46 | 10.37 | 4.348 | 0 | 0 | 7.9 | 7.9 | 0 | 0 |
| 10 | 0 | 0 | 1.71 | -12.4 | 7.6 | 7.6 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 0 | 1.71 | 7.6 | 7.6 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 3.012 | -12.4 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 3.012 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 0 | 0 | 1.71 | -12.4 | 7.6 | 7.6 |
| 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.71 | 7.6 | 7.6 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.012 | -12.4 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.012 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.42802 | 0.051047 | standard |
| 1.4436 | 0.164604 | standard |
| 1.45886 | 0.254056 | standard |
| 1.47431 | 0.217868 | standard |
| 1.48999 | 0.0807805 | standard |
| 1.67977 | 0.155129 | standard |
| 1.69509 | 0.471269 | standard |
| 1.71047 | 0.630464 | standard |
| 1.72582 | 0.417186 | standard |
| 1.74113 | 0.123478 | standard |
| 2.99696 | 0.515452 | standard |
| 3.01208 | 1.00001 | standard |
| 3.02724 | 0.514561 | standard |
| 1.60552 | 1.0 | standard |
| 1.88404 | 0.321537 | standard |
| 2.02096 | 0.0914931 | standard |
| 2.06094 | 0.0918381 | standard |
| 2.85043 | 0.5234 | standard |
| 3.01426 | 0.925392 | standard |
| 1.13463 | 0.0145231 | standard |
| 1.35205 | 0.100273 | standard |
| 1.56277 | 0.84754 | standard |
| 1.61735 | 0.746903 | standard |
| 1.70152 | 0.567322 | standard |
| 1.83152 | 0.330766 | standard |
| 1.95446 | 0.105345 | standard |
| 2.89855 | 0.572991 | standard |
| 3.01367 | 1.0 | standard |
| 3.13198 | 0.358154 | standard |
| 1.22043 | 0.0168221 | standard |
| 1.37486 | 0.101132 | standard |
| 1.38369 | 0.101 | standard |
| 1.43249 | 0.151958 | standard |
| 1.4618 | 0.194562 | standard |
| 1.56125 | 0.554194 | standard |
| 1.63247 | 0.552426 | standard |
| 1.70818 | 0.536409 | standard |
| 1.80494 | 0.318265 | standard |
| 1.89438 | 0.104924 | standard |
| 2.92472 | 0.577047 | standard |
| 3.01361 | 1.0 | standard |
| 3.10399 | 0.387109 | standard |
| 1.249 | 0.0181641 | standard |
| 1.29472 | 0.0337351 | standard |
| 1.38875 | 0.105314 | standard |
| 1.43423 | 0.158456 | standard |
| 1.45897 | 0.187593 | standard |
| 1.52556 | 0.322934 | standard |
| 1.56665 | 0.469451 | standard |
| 1.64154 | 0.510015 | standard |
| 1.71055 | 0.522718 | standard |
| 1.79571 | 0.32113 | standard |
| 1.87608 | 0.10119 | standard |
| 2.93364 | 0.580827 | standard |
| 3.01357 | 1.0 | standard |
| 3.0941 | 0.403453 | standard |
| 1.27201 | 0.0194003 | standard |
| 1.31089 | 0.0335331 | standard |
| 1.40224 | 0.107911 | standard |
| 1.43785 | 0.168716 | standard |
| 1.45674 | 0.184527 | standard |
| 1.51972 | 0.275589 | standard |
| 1.57258 | 0.377627 | standard |
| 1.64809 | 0.476739 | standard |
| 1.71282 | 0.522893 | standard |
| 1.78723 | 0.328002 | standard |
| 1.86082 | 0.100452 | standard |
| 2.941 | 0.582804 | standard |
| 3.01339 | 1.0 | standard |
| 3.08628 | 0.41973 | standard |
| 1.3728 | 0.0294283 | standard |
| 1.38247 | 0.0348923 | standard |
| 1.41756 | 0.116632 | standard |
| 1.45356 | 0.215771 | standard |
| 1.47151 | 0.125886 | standard |
| 1.49138 | 0.211804 | standard |
| 1.52569 | 0.101928 | standard |
| 1.57839 | 0.0137301 | standard |
| 1.63789 | 0.181188 | standard |
| 1.67495 | 0.476297 | standard |
| 1.71236 | 0.574093 | standard |
| 1.75001 | 0.349545 | standard |
| 1.78797 | 0.106574 | standard |
| 2.97513 | 0.536747 | standard |
| 3.01251 | 1.00002 | standard |
| 3.04976 | 0.494324 | standard |
| 1.40754 | 0.0404891 | standard |
| 1.43213 | 0.139638 | standard |
| 1.45701 | 0.239007 | standard |
| 1.48237 | 0.216696 | standard |
| 1.50758 | 0.0855433 | standard |
| 1.56292 | 0.00384612 | standard |
| 1.66046 | 0.166506 | standard |
| 1.68579 | 0.475073 | standard |
| 1.71119 | 0.604951 | standard |
| 1.73664 | 0.382818 | standard |
| 1.76203 | 0.113935 | standard |
| 2.98714 | 0.519116 | standard |
| 3.01223 | 1.00013 | standard |
| 3.03734 | 0.511524 | standard |
| 1.42012 | 0.0463728 | standard |
| 1.43931 | 0.154709 | standard |
| 1.45827 | 0.249016 | standard |
| 1.47749 | 0.218182 | standard |
| 1.49697 | 0.0824204 | standard |
| 1.67243 | 0.159208 | standard |
| 1.69155 | 0.473596 | standard |
| 1.71072 | 0.622183 | standard |
| 1.72986 | 0.404214 | standard |
| 1.74896 | 0.119671 | standard |
| 2.99326 | 0.517067 | standard |
| 3.01212 | 1.00016 | standard |
| 3.03104 | 0.513518 | standard |
| 1.42802 | 0.051039 | standard |
| 1.4436 | 0.164647 | standard |
| 1.45886 | 0.254073 | standard |
| 1.47431 | 0.217784 | standard |
| 1.48998 | 0.0806889 | standard |
| 1.67978 | 0.155064 | standard |
| 1.69509 | 0.471044 | standard |
| 1.71047 | 0.63045 | standard |
| 1.72582 | 0.416875 | standard |
| 1.7411 | 0.123171 | standard |
| 2.99696 | 0.515447 | standard |
| 3.01208 | 1.00001 | standard |
| 3.02724 | 0.514441 | standard |
| 1.43345 | 0.0542524 | standard |
| 1.44643 | 0.171656 | standard |
| 1.4592 | 0.258121 | standard |
| 1.4721 | 0.215665 | standard |
| 1.48517 | 0.079834 | standard |
| 1.68472 | 0.151846 | standard |
| 1.69751 | 0.468196 | standard |
| 1.71033 | 0.632702 | standard |
| 1.72314 | 0.425603 | standard |
| 1.73591 | 0.126125 | standard |
| 2.99946 | 0.515377 | standard |
| 3.01206 | 1.00011 | standard |
| 3.0247 | 0.514632 | standard |
| 1.43728 | 0.0567546 | standard |
| 1.44844 | 0.177407 | standard |
| 1.4594 | 0.260437 | standard |
| 1.47048 | 0.213846 | standard |
| 1.48171 | 0.0782416 | standard |
| 1.68828 | 0.149653 | standard |
| 1.69924 | 0.465119 | standard |
| 1.71025 | 0.634466 | standard |
| 1.72123 | 0.431641 | standard |
| 1.73216 | 0.127803 | standard |
| 3.00124 | 0.514739 | standard |
| 3.01204 | 1.00063 | standard |
| 3.02289 | 0.513869 | standard |
| 1.43882 | 0.0582777 | standard |
| 1.44924 | 0.180626 | standard |
| 1.45947 | 0.261399 | standard |
| 1.46983 | 0.212861 | standard |
| 1.48031 | 0.0777532 | standard |
| 1.6897 | 0.148917 | standard |
| 1.69995 | 0.464233 | standard |
| 1.71021 | 0.636989 | standard |
| 1.72048 | 0.435368 | standard |
| 1.73069 | 0.128992 | standard |
| 3.00193 | 0.515093 | standard |
| 3.01204 | 1.00076 | standard |
| 3.02214 | 0.514241 | standard |
| 1.44017 | 0.0595381 | standard |
| 1.44993 | 0.183519 | standard |
| 1.45955 | 0.261893 | standard |
| 1.46924 | 0.212343 | standard |
| 1.47907 | 0.07739 | standard |
| 1.69095 | 0.14836 | standard |
| 1.70056 | 0.462295 | standard |
| 1.71019 | 0.636101 | standard |
| 1.71981 | 0.437679 | standard |
| 1.72941 | 0.130288 | standard |
| 3.00257 | 0.515536 | standard |
| 3.01204 | 1.00091 | standard |
| 3.02154 | 0.514189 | standard |
| 1.44241 | 0.0608504 | standard |
| 1.45106 | 0.187488 | standard |
| 1.45964 | 0.263036 | standard |
| 1.46827 | 0.209048 | standard |
| 1.47699 | 0.0763328 | standard |
| 1.69304 | 0.146849 | standard |
| 1.70159 | 0.46004 | standard |
| 1.71015 | 0.638345 | standard |
| 1.71871 | 0.442275 | standard |
| 1.72722 | 0.131301 | standard |
| 3.00361 | 0.514937 | standard |
| 3.01204 | 1.00118 | standard |
| 3.02045 | 0.514566 | standard |
| 1.44334 | 0.0618857 | standard |
| 1.45155 | 0.188643 | standard |
| 1.45967 | 0.263425 | standard |
| 1.46784 | 0.209317 | standard |
| 1.4761 | 0.0756485 | standard |
| 1.69393 | 0.145986 | standard |
| 1.70203 | 0.459108 | standard |
| 1.71013 | 0.638911 | standard |
| 1.71825 | 0.443742 | standard |
| 1.7263 | 0.132089 | standard |
| 3.00406 | 0.515912 | standard |
| 3.01204 | 1.00132 | standard |
| 3.02001 | 0.51563 | standard |
| 1.44417 | 0.0625603 | standard |
| 1.45201 | 0.190233 | standard |
| 1.4597 | 0.264537 | standard |
| 1.46746 | 0.208311 | standard |
| 1.47533 | 0.0751645 | standard |
| 1.69473 | 0.145369 | standard |
| 1.70242 | 0.458015 | standard |
| 1.71012 | 0.638644 | standard |
| 1.71783 | 0.445755 | standard |
| 1.7255 | 0.13237 | standard |
| 3.00445 | 0.5159 | standard |
| 3.01203 | 1.00159 | standard |
| 3.01961 | 0.515427 | standard |
| 1.44567 | 0.0644434 | standard |
| 1.45274 | 0.193114 | standard |
| 1.45974 | 0.265457 | standard |
| 1.46683 | 0.205595 | standard |
| 1.47398 | 0.0744588 | standard |
| 1.6961 | 0.144055 | standard |
| 1.7031 | 0.457301 | standard |
| 1.7101 | 0.638174 | standard |
| 1.71711 | 0.4485 | standard |
| 1.72407 | 0.133896 | standard |
| 3.00515 | 0.516071 | standard |
| 3.01202 | 1.00116 | standard |
| 3.01892 | 0.515701 | standard |
| 1.44789 | 0.0655159 | standard |
| 1.45389 | 0.196537 | standard |
| 1.45982 | 0.265265 | standard |
| 1.46579 | 0.204271 | standard |
| 1.47185 | 0.0719765 | standard |
| 1.69824 | 0.14164 | standard |
| 1.70415 | 0.453976 | standard |
| 1.71008 | 0.641608 | standard |
| 1.71601 | 0.450308 | standard |
| 1.7219 | 0.134981 | standard |
| 3.00619 | 0.514706 | standard |
| 3.01202 | 1.00161 | standard |
| 3.01783 | 0.515928 | standard |