Phenethylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.02645 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 | |
| Note 1 | 15,16?17,18 | |
| Note 2 | aromatics a bit broad |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Phenethylamine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 13 | 14 | 12 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|---|---|
| 10 | 7.355 | 6.624 | 0 | 0 | 9.187 | 0 | 0 | 0 | 0 |
| 11 | 0 | 7.424 | 9.169 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 7.345 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.353 | 9.169 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 7.424 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 3.005 | -12.4 | 7.645 | 7.645 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 3.005 | 7.645 | 7.645 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.278 | -12.4 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.278 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.98933 | 0.38953 | standard |
| 3.00461 | 0.855112 | standard |
| 3.01992 | 0.493838 | standard |
| 3.26352 | 0.493945 | standard |
| 3.27873 | 0.855169 | standard |
| 3.29401 | 0.389537 | standard |
| 7.33667 | 0.664882 | standard |
| 7.35097 | 1.00008 | standard |
| 7.37024 | 0.365398 | standard |
| 7.40994 | 0.626526 | standard |
| 7.42437 | 0.613002 | standard |
| 7.43947 | 0.24911 | standard |
| 2.71596 | 0.0151391 | standard |
| 2.83553 | 0.032358 | standard |
| 3.00571 | 0.197265 | standard |
| 3.11638 | 0.262204 | standard |
| 3.16696 | 0.262204 | standard |
| 3.27762 | 0.197268 | standard |
| 3.44786 | 0.0323473 | standard |
| 3.56738 | 0.0151481 | standard |
| 7.3794 | 1.0 | standard |
| 2.8276 | 0.031336 | standard |
| 2.88914 | 0.0528055 | standard |
| 2.91252 | 0.0481371 | standard |
| 3.00348 | 0.226252 | standard |
| 3.08493 | 0.208769 | standard |
| 3.10074 | 0.243765 | standard |
| 3.1827 | 0.243771 | standard |
| 3.19851 | 0.208781 | standard |
| 3.27986 | 0.226268 | standard |
| 3.37083 | 0.048142 | standard |
| 3.3942 | 0.0528098 | standard |
| 3.45573 | 0.03134 | standard |
| 7.15316 | 0.00669812 | standard |
| 7.25612 | 0.0321071 | standard |
| 7.38134 | 1.0 | standard |
| 7.49605 | 0.0299111 | standard |
| 7.54406 | 0.0150991 | standard |
| 7.62648 | 0.00584013 | standard |
| 2.87957 | 0.056096 | standard |
| 2.91544 | 0.0752351 | standard |
| 2.95516 | 0.0845151 | standard |
| 3.00414 | 0.281675 | standard |
| 3.07181 | 0.243171 | standard |
| 3.08571 | 0.276542 | standard |
| 3.19763 | 0.276543 | standard |
| 3.21153 | 0.243172 | standard |
| 3.2792 | 0.281676 | standard |
| 3.32818 | 0.0845171 | standard |
| 3.3679 | 0.0752371 | standard |
| 3.40377 | 0.056098 | standard |
| 7.21148 | 0.0125331 | standard |
| 7.21773 | 0.0126201 | standard |
| 7.28312 | 0.0615782 | standard |
| 7.31712 | 0.106522 | standard |
| 7.38422 | 1.0 | standard |
| 7.46982 | 0.053061 | standard |
| 7.5145 | 0.0231491 | standard |
| 7.54396 | 0.0111041 | standard |
| 7.56974 | 0.0136703 | standard |
| 2.89605 | 0.0712831 | standard |
| 2.92459 | 0.0902271 | standard |
| 2.96659 | 0.110051 | standard |
| 3.00431 | 0.318629 | standard |
| 3.06686 | 0.267339 | standard |
| 3.07922 | 0.298596 | standard |
| 3.20412 | 0.298596 | standard |
| 3.21648 | 0.267339 | standard |
| 3.27903 | 0.318613 | standard |
| 3.31686 | 0.109961 | standard |
| 3.35875 | 0.0902421 | standard |
| 3.38729 | 0.0712872 | standard |
| 7.22889 | 0.01599 | standard |
| 7.23807 | 0.0165881 | standard |
| 7.29179 | 0.0813012 | standard |
| 7.31728 | 0.1152 | standard |
| 7.38674 | 1.00001 | standard |
| 7.43111 | 0.151972 | standard |
| 7.46159 | 0.072091 | standard |
| 7.50484 | 0.028004 | standard |
| 7.55115 | 0.018048 | standard |
| 2.90886 | 0.0878043 | standard |
| 2.93208 | 0.106485 | standard |
| 2.97465 | 0.138914 | standard |
| 3.00438 | 0.358988 | standard |
| 3.06261 | 0.293679 | standard |
| 3.07338 | 0.322312 | standard |
| 3.20996 | 0.322313 | standard |
| 3.22074 | 0.29368 | standard |
| 3.27895 | 0.358987 | standard |
| 3.30869 | 0.138904 | standard |
| 3.35136 | 0.106507 | standard |
| 3.37448 | 0.0878655 | standard |
| 7.2418 | 0.021922 | standard |
| 7.25374 | 0.0220581 | standard |
| 7.29849 | 0.104257 | standard |
| 7.3185 | 0.127708 | standard |
| 7.36861 | 0.776805 | standard |
| 7.3884 | 1.0 | standard |
| 7.43124 | 0.169377 | standard |
| 7.45499 | 0.095202 | standard |
| 7.49704 | 0.0331798 | standard |
| 7.51142 | 0.0217461 | standard |
| 7.53642 | 0.0230764 | standard |
| 2.96216 | 0.225278 | standard |
| 2.96701 | 0.234251 | standard |
| 3.00434 | 0.626511 | standard |
| 3.04139 | 0.443373 | standard |
| 3.24204 | 0.443411 | standard |
| 3.279 | 0.62653 | standard |
| 3.31643 | 0.234202 | standard |
| 3.32128 | 0.225245 | standard |
| 7.30545 | 0.0854676 | standard |
| 7.32459 | 0.355496 | standard |
| 7.35606 | 1.0 | standard |
| 7.38165 | 0.471227 | standard |
| 7.39728 | 0.80271 | standard |
| 7.41612 | 0.160125 | standard |
| 7.42865 | 0.356625 | standard |
| 7.461 | 0.0938178 | standard |
| 7.47256 | 0.0861421 | standard |
| 2.97874 | 0.275732 | standard |
| 3.00414 | 0.673638 | standard |
| 3.02922 | 0.429153 | standard |
| 3.25412 | 0.429141 | standard |
| 3.27923 | 0.668242 | standard |
| 3.3046 | 0.275747 | standard |
| 7.33201 | 0.445816 | standard |
| 7.35431 | 1.00017 | standard |
| 7.37652 | 0.378912 | standard |
| 7.40276 | 0.589501 | standard |
| 7.42559 | 0.409498 | standard |
| 7.44938 | 0.120608 | standard |
| 7.4535 | 0.121275 | standard |
| 2.98532 | 0.326901 | standard |
| 3.0044 | 0.742408 | standard |
| 3.02344 | 0.437053 | standard |
| 3.25995 | 0.444798 | standard |
| 3.27895 | 0.734818 | standard |
| 3.29802 | 0.326924 | standard |
| 7.33498 | 0.522687 | standard |
| 7.35231 | 1.00013 | standard |
| 7.37286 | 0.353731 | standard |
| 7.4073 | 0.541395 | standard |
| 7.42619 | 0.418938 | standard |
| 7.44377 | 0.176896 | standard |
| 2.98933 | 0.389576 | standard |
| 3.00461 | 0.855192 | standard |
| 3.01992 | 0.49387 | standard |
| 3.26352 | 0.493977 | standard |
| 3.27873 | 0.855249 | standard |
| 3.29401 | 0.389583 | standard |
| 7.33667 | 0.66498 | standard |
| 7.35097 | 1.00008 | standard |
| 7.37024 | 0.365396 | standard |
| 7.40994 | 0.626537 | standard |
| 7.42437 | 0.613215 | standard |
| 7.43947 | 0.249155 | standard |
| 2.99205 | 0.41899 | standard |
| 3.00475 | 0.903482 | standard |
| 3.01749 | 0.511967 | standard |
| 3.2659 | 0.502618 | standard |
| 3.27862 | 0.895794 | standard |
| 3.29134 | 0.410117 | standard |
| 7.33811 | 0.741093 | standard |
| 7.34236 | 0.250287 | standard |
| 7.34998 | 1.00013 | standard |
| 7.3553 | 0.388785 | standard |
| 7.36828 | 0.350228 | standard |
| 7.4118 | 0.618529 | standard |
| 7.42397 | 0.709638 | standard |
| 7.43666 | 0.295477 | standard |
| 2.99393 | 0.429755 | standard |
| 3.00482 | 0.907956 | standard |
| 3.01575 | 0.502342 | standard |
| 3.26764 | 0.492113 | standard |
| 3.27852 | 0.907966 | standard |
| 3.28945 | 0.420904 | standard |
| 7.3391 | 0.768579 | standard |
| 7.34452 | 0.246067 | standard |
| 7.34924 | 1.00083 | standard |
| 7.35565 | 0.379191 | standard |
| 7.3668 | 0.332094 | standard |
| 7.41326 | 0.594109 | standard |
| 7.42374 | 0.727156 | standard |
| 7.43462 | 0.318351 | standard |
| 2.99463 | 0.430994 | standard |
| 3.00484 | 0.916025 | standard |
| 3.01506 | 0.498663 | standard |
| 3.26833 | 0.50816 | standard |
| 3.2785 | 0.916064 | standard |
| 3.28871 | 0.430999 | standard |
| 7.33945 | 0.78593 | standard |
| 7.34537 | 0.265409 | standard |
| 7.34894 | 1.00092 | standard |
| 7.35575 | 0.383136 | standard |
| 7.36616 | 0.328489 | standard |
| 7.41383 | 0.591803 | standard |
| 7.42365 | 0.732756 | standard |
| 7.43383 | 0.327124 | standard |
| 2.99532 | 0.42555 | standard |
| 3.00487 | 0.909526 | standard |
| 3.01441 | 0.498332 | standard |
| 3.26893 | 0.498332 | standard |
| 3.27847 | 0.909526 | standard |
| 3.28802 | 0.42555 | standard |
| 7.33982 | 0.78591 | standard |
| 7.34627 | 0.304137 | standard |
| 7.34871 | 1.0 | standard |
| 7.35585 | 0.382547 | standard |
| 7.36566 | 0.318448 | standard |
| 7.41439 | 0.579619 | standard |
| 7.42361 | 0.726101 | standard |
| 7.43313 | 0.337675 | standard |
| 2.99641 | 0.419575 | standard |
| 3.00492 | 0.872295 | standard |
| 3.01342 | 0.464681 | standard |
| 3.26997 | 0.473893 | standard |
| 3.27845 | 0.864438 | standard |
| 3.28698 | 0.411438 | standard |
| 7.34034 | 0.765168 | standard |
| 7.34822 | 1.00012 | standard |
| 7.35595 | 0.373894 | standard |
| 7.36472 | 0.292445 | standard |
| 7.4153 | 0.53882 | standard |
| 7.42356 | 0.690491 | standard |
| 7.43197 | 0.330204 | standard |
| 2.99691 | 0.390897 | standard |
| 3.00492 | 0.809067 | standard |
| 3.01297 | 0.43855 | standard |
| 3.27042 | 0.429219 | standard |
| 3.27842 | 0.809076 | standard |
| 3.28648 | 0.382442 | standard |
| 7.34058 | 0.717379 | standard |
| 7.34805 | 1.00129 | standard |
| 7.35606 | 0.348085 | standard |
| 7.36433 | 0.2688 | standard |
| 7.41566 | 0.503827 | standard |
| 7.42346 | 0.649907 | standard |
| 7.43148 | 0.322008 | standard |
| 2.99731 | 0.387141 | standard |
| 3.00494 | 0.808658 | standard |
| 3.01258 | 0.431932 | standard |
| 3.27076 | 0.431891 | standard |
| 3.27842 | 0.798175 | standard |
| 3.28603 | 0.387187 | standard |
| 7.34079 | 0.715449 | standard |
| 7.34796 | 1.00325 | standard |
| 7.35605 | 0.346928 | standard |
| 7.36396 | 0.26309 | standard |
| 7.41603 | 0.490399 | standard |
| 7.42346 | 0.642516 | standard |
| 7.43104 | 0.321239 | standard |
| 2.998 | 0.440706 | standard |
| 3.00494 | 0.91606 | standard |
| 3.01188 | 0.486827 | standard |
| 3.27146 | 0.486827 | standard |
| 3.2784 | 0.91606 | standard |
| 3.28534 | 0.440706 | standard |
| 7.34113 | 0.829743 | standard |
| 7.34762 | 1.00011 | standard |
| 7.35615 | 0.408578 | standard |
| 7.36334 | 0.28988 | standard |
| 7.4166 | 0.554329 | standard |
| 7.42342 | 0.735919 | standard |
| 7.43029 | 0.367116 | standard |
| 2.99909 | 0.454938 | standard |
| 3.00499 | 0.96164 | standard |
| 3.01084 | 0.507049 | standard |
| 3.2725 | 0.506976 | standard |
| 3.27837 | 0.948383 | standard |
| 3.2843 | 0.465875 | standard |
| 7.34168 | 0.883187 | standard |
| 7.34717 | 1.00553 | standard |
| 7.35018 | 0.239687 | standard |
| 7.35625 | 0.436108 | standard |
| 7.36237 | 0.290395 | standard |
| 7.41756 | 0.552277 | standard |
| 7.42332 | 0.765802 | standard |
| 7.42917 | 0.403162 | standard |