2-Amino-1-phenylethanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00807 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1 | |
| Note 1 | higher field |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Amino-1-phenylethanol | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 14 | 15 | 13 | 18 | 16 | 17 | |
|---|---|---|---|---|---|---|---|---|
| 11 | 7.428 | 7.453 | 1.378 | 1.378 | 7.453 | 0 | 0 | 0 |
| 12 | 0 | 7.477 | 7.681 | 0 | 1.783 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.456 | 1.783 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.456 | 7.681 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 7.477 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 5.018 | 9.044 | 3.873 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 3.233 | -13.025 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.315 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.20858 | 0.14425 | standard |
| 3.22648 | 0.152364 | standard |
| 3.23464 | 0.263807 | standard |
| 3.25251 | 0.263119 | standard |
| 3.30025 | 0.269363 | standard |
| 3.30822 | 0.276669 | standard |
| 3.32633 | 0.153893 | standard |
| 3.3342 | 0.145276 | standard |
| 5.00497 | 0.211601 | standard |
| 5.01296 | 0.218541 | standard |
| 5.0228 | 0.218539 | standard |
| 5.03079 | 0.211601 | standard |
| 7.41236 | 0.0795852 | standard |
| 7.41858 | 0.087906 | standard |
| 7.42537 | 0.226075 | standard |
| 7.43123 | 0.140848 | standard |
| 7.43382 | 0.135135 | standard |
| 7.43979 | 0.211266 | standard |
| 7.44306 | 0.272295 | standard |
| 7.44792 | 0.30831 | standard |
| 7.46021 | 0.921994 | standard |
| 7.46529 | 1.00007 | standard |
| 7.47961 | 0.39786 | standard |
| 7.49506 | 0.122506 | standard |
| -0.887676 | 1.125e-06 | standard |
| 3.17336 | 0.125312 | standard |
| 3.20624 | 0.129829 | standard |
| 3.35003 | 0.235985 | standard |
| 3.53068 | 0.0107661 | standard |
| 4.86558 | 0.066205 | standard |
| 5.00652 | 0.068185 | standard |
| 5.04565 | 0.0661031 | standard |
| 5.18704 | 0.048349 | standard |
| 7.45887 | 1.0 | standard |
| 2.98287 | 0.00833912 | standard |
| 3.20073 | 0.121595 | standard |
| 3.23635 | 0.12824 | standard |
| 3.32574 | 0.243115 | standard |
| 3.45262 | 0.0132121 | standard |
| 4.91423 | 0.0660125 | standard |
| 5.00466 | 0.0691811 | standard |
| 5.03839 | 0.0674781 | standard |
| 5.12893 | 0.055262 | standard |
| 7.45875 | 1.00001 | standard |
| 3.05062 | 0.0118231 | standard |
| 3.21362 | 0.120601 | standard |
| 3.25179 | 0.129854 | standard |
| 3.31307 | 0.237844 | standard |
| 3.41394 | 0.0163723 | standard |
| 4.93939 | 0.0684672 | standard |
| 5.00441 | 0.0714953 | standard |
| 5.03536 | 0.0698572 | standard |
| 5.10052 | 0.0613994 | standard |
| 7.4588 | 1.0 | standard |
| 3.07293 | 0.0138404 | standard |
| 3.2177 | 0.121265 | standard |
| 3.25711 | 0.131916 | standard |
| 3.30872 | 0.224814 | standard |
| 3.40121 | 0.018147 | standard |
| 4.94791 | 0.07024 | standard |
| 5.00454 | 0.073173 | standard |
| 5.03434 | 0.0715639 | standard |
| 5.09111 | 0.0642592 | standard |
| 7.4589 | 1.0 | standard |
| 3.09052 | 0.015982 | standard |
| 3.22077 | 0.12243 | standard |
| 3.26149 | 0.134924 | standard |
| 3.3042 | 0.204096 | standard |
| 3.39109 | 0.020032 | standard |
| 4.95475 | 0.072139 | standard |
| 5.00483 | 0.075044 | standard |
| 5.03358 | 0.0733683 | standard |
| 5.08368 | 0.0671621 | standard |
| 7.45901 | 1.0 | standard |
| 3.16703 | 0.0394936 | standard |
| 3.20997 | 0.0370191 | standard |
| 3.23218 | 0.140101 | standard |
| 3.27549 | 0.191704 | standard |
| 3.28223 | 0.18705 | standard |
| 3.305 | 0.157467 | standard |
| 3.34812 | 0.0430161 | standard |
| 3.37004 | 0.0315181 | standard |
| 4.98596 | 0.0928554 | standard |
| 5.00793 | 0.0965704 | standard |
| 5.02842 | 0.0959736 | standard |
| 5.05039 | 0.0921213 | standard |
| 7.39096 | 0.024119 | standard |
| 7.41283 | 0.0567464 | standard |
| 7.46058 | 1.0 | standard |
| 7.53084 | 0.0176911 | standard |
| 3.19083 | 0.0658486 | standard |
| 3.22011 | 0.0666599 | standard |
| 3.23415 | 0.165677 | standard |
| 3.26342 | 0.173362 | standard |
| 3.29203 | 0.172327 | standard |
| 3.30583 | 0.179166 | standard |
| 3.33545 | 0.0704605 | standard |
| 3.34915 | 0.0609133 | standard |
| 4.99646 | 0.11979 | standard |
| 5.01028 | 0.124197 | standard |
| 5.02567 | 0.124268 | standard |
| 5.0394 | 0.119888 | standard |
| 7.39421 | 0.0197221 | standard |
| 7.40274 | 0.0355674 | standard |
| 7.4067 | 0.0347502 | standard |
| 7.42131 | 0.098968 | standard |
| 7.44789 | 0.305436 | standard |
| 7.46228 | 1.0 | standard |
| 7.47865 | 0.212751 | standard |
| 7.50984 | 0.0396205 | standard |
| 3.20203 | 0.0988307 | standard |
| 3.22432 | 0.103098 | standard |
| 3.23465 | 0.204772 | standard |
| 3.25677 | 0.207608 | standard |
| 3.29709 | 0.21056 | standard |
| 3.30703 | 0.217661 | standard |
| 3.3296 | 0.105446 | standard |
| 3.33965 | 0.0968209 | standard |
| 5.0018 | 0.157465 | standard |
| 5.01187 | 0.16276 | standard |
| 5.02399 | 0.162756 | standard |
| 5.03405 | 0.157465 | standard |
| 7.40348 | 0.0312073 | standard |
| 7.40856 | 0.0518116 | standard |
| 7.41572 | 0.0625367 | standard |
| 7.42403 | 0.151053 | standard |
| 7.43237 | 0.126295 | standard |
| 7.44559 | 0.329842 | standard |
| 7.46376 | 1.0 | standard |
| 7.47879 | 0.270609 | standard |
| 7.50019 | 0.0745039 | standard |
| 3.20858 | 0.143934 | standard |
| 3.22648 | 0.152023 | standard |
| 3.23464 | 0.263182 | standard |
| 3.25251 | 0.262497 | standard |
| 3.30025 | 0.268722 | standard |
| 3.30822 | 0.276007 | standard |
| 3.32633 | 0.15355 | standard |
| 3.3342 | 0.144957 | standard |
| 5.00497 | 0.211108 | standard |
| 5.01296 | 0.218029 | standard |
| 5.0228 | 0.218026 | standard |
| 5.03079 | 0.211109 | standard |
| 7.41236 | 0.0794052 | standard |
| 7.41858 | 0.0876926 | standard |
| 7.42537 | 0.225557 | standard |
| 7.43123 | 0.140491 | standard |
| 7.43382 | 0.134795 | standard |
| 7.43978 | 0.210709 | standard |
| 7.44306 | 0.271621 | standard |
| 7.44792 | 0.30753 | standard |
| 7.46021 | 0.918653 | standard |
| 7.46529 | 1.00005 | standard |
| 7.47955 | 0.396864 | standard |
| 7.49506 | 0.122227 | standard |
| 3.21284 | 0.189101 | standard |
| 3.22786 | 0.201288 | standard |
| 3.23454 | 0.317364 | standard |
| 3.24953 | 0.312931 | standard |
| 3.30253 | 0.323256 | standard |
| 3.30902 | 0.330338 | standard |
| 3.32424 | 0.201678 | standard |
| 3.33074 | 0.193335 | standard |
| 5.00715 | 0.262962 | standard |
| 5.01365 | 0.271186 | standard |
| 5.022 | 0.270787 | standard |
| 5.02861 | 0.262477 | standard |
| 7.41497 | 0.105605 | standard |
| 7.41879 | 0.093532 | standard |
| 7.42612 | 0.295358 | standard |
| 7.43764 | 0.234329 | standard |
| 7.44043 | 0.217396 | standard |
| 7.44954 | 0.367687 | standard |
| 7.4598 | 1.0 | standard |
| 7.46725 | 0.875384 | standard |
| 7.47928 | 0.551275 | standard |
| 7.49173 | 0.177661 | standard |
| 3.21582 | 0.211434 | standard |
| 3.22874 | 0.22572 | standard |
| 3.23445 | 0.333059 | standard |
| 3.24725 | 0.325928 | standard |
| 3.30421 | 0.338479 | standard |
| 3.30972 | 0.344729 | standard |
| 3.32275 | 0.225192 | standard |
| 3.32836 | 0.217771 | standard |
| 5.00863 | 0.28215 | standard |
| 5.01425 | 0.290814 | standard |
| 5.02151 | 0.291325 | standard |
| 5.02703 | 0.28277 | standard |
| 7.41679 | 0.121155 | standard |
| 7.4196 | 0.0998358 | standard |
| 7.4266 | 0.329298 | standard |
| 7.43659 | 0.246424 | standard |
| 7.43859 | 0.206589 | standard |
| 7.45055 | 0.41352 | standard |
| 7.45953 | 1.00013 | standard |
| 7.46839 | 0.819957 | standard |
| 7.47876 | 0.64628 | standard |
| 7.48943 | 0.214067 | standard |
| 3.21701 | 0.221579 | standard |
| 3.22903 | 0.236778 | standard |
| 3.23435 | 0.340275 | standard |
| 3.24636 | 0.331936 | standard |
| 3.30491 | 0.345561 | standard |
| 3.31002 | 0.351436 | standard |
| 3.32226 | 0.236436 | standard |
| 3.32737 | 0.229505 | standard |
| 5.00922 | 0.291164 | standard |
| 5.01445 | 0.300103 | standard |
| 5.02121 | 0.300102 | standard |
| 5.02643 | 0.291164 | standard |
| 7.41753 | 0.128797 | standard |
| 7.41989 | 0.104088 | standard |
| 7.42674 | 0.340557 | standard |
| 7.43615 | 0.252493 | standard |
| 7.45096 | 0.440593 | standard |
| 7.45935 | 1.00047 | standard |
| 7.46885 | 0.808867 | standard |
| 7.47856 | 0.685516 | standard |
| 7.48851 | 0.230951 | standard |
| 3.218 | 0.227016 | standard |
| 3.22933 | 0.243089 | standard |
| 3.23425 | 0.341115 | standard |
| 3.24557 | 0.331696 | standard |
| 3.3055 | 0.345541 | standard |
| 3.31032 | 0.351132 | standard |
| 3.32176 | 0.24209 | standard |
| 3.32658 | 0.235512 | standard |
| 5.00982 | 0.294708 | standard |
| 5.01465 | 0.303594 | standard |
| 5.02101 | 0.302985 | standard |
| 5.02594 | 0.293972 | standard |
| 7.41817 | 0.132746 | standard |
| 7.42038 | 0.106737 | standard |
| 7.42693 | 0.347834 | standard |
| 7.43568 | 0.252646 | standard |
| 7.45132 | 0.456853 | standard |
| 7.45925 | 1.00066 | standard |
| 7.46927 | 0.780038 | standard |
| 7.4784 | 0.715286 | standard |
| 7.48774 | 0.246389 | standard |
| 3.21968 | 0.241963 | standard |
| 3.22972 | 0.25862 | standard |
| 3.23415 | 0.349567 | standard |
| 3.24418 | 0.338891 | standard |
| 3.30649 | 0.353314 | standard |
| 3.31082 | 0.358485 | standard |
| 3.32096 | 0.257625 | standard |
| 3.32529 | 0.251549 | standard |
| 5.01071 | 0.30648 | standard |
| 5.01504 | 0.315813 | standard |
| 5.02071 | 0.316549 | standard |
| 5.02495 | 0.307369 | standard |
| 7.41926 | 0.14541 | standard |
| 7.42097 | 0.115164 | standard |
| 7.42713 | 0.369339 | standard |
| 7.43502 | 0.258944 | standard |
| 7.45194 | 0.499685 | standard |
| 7.45906 | 1.00055 | standard |
| 7.46999 | 0.772249 | standard |
| 7.47812 | 0.782462 | standard |
| 7.48642 | 0.274275 | standard |
| 3.22048 | 0.245385 | standard |
| 3.22992 | 0.261876 | standard |
| 3.23415 | 0.348306 | standard |
| 3.24358 | 0.33739 | standard |
| 3.30688 | 0.351601 | standard |
| 3.31101 | 0.356572 | standard |
| 3.32067 | 0.261591 | standard |
| 3.3247 | 0.255843 | standard |
| 5.01111 | 0.308223 | standard |
| 5.01514 | 0.317445 | standard |
| 5.02051 | 0.316679 | standard |
| 5.02465 | 0.307298 | standard |
| 7.41977 | 0.148733 | standard |
| 7.42719 | 0.374642 | standard |
| 7.43471 | 0.255383 | standard |
| 7.45215 | 0.51046 | standard |
| 7.45892 | 1.00007 | standard |
| 7.47029 | 0.750992 | standard |
| 7.47805 | 0.797995 | standard |
| 7.48589 | 0.281631 | standard |
| 3.22107 | 0.252903 | standard |
| 3.23012 | 0.270822 | standard |
| 3.23405 | 0.35445 | standard |
| 3.24309 | 0.342144 | standard |
| 3.30728 | 0.356896 | standard |
| 3.31121 | 0.361649 | standard |
| 3.32037 | 0.269601 | standard |
| 3.3242 | 0.264085 | standard |
| 5.0114 | 0.314896 | standard |
| 5.01524 | 0.324106 | standard |
| 5.02042 | 0.324105 | standard |
| 5.02426 | 0.314896 | standard |
| 7.42016 | 0.153535 | standard |
| 7.42727 | 0.382292 | standard |
| 7.43447 | 0.260348 | standard |
| 7.45242 | 0.527512 | standard |
| 7.45882 | 1.00006 | standard |
| 7.47053 | 0.753682 | standard |
| 7.47793 | 0.820072 | standard |
| 7.4854 | 0.294129 | standard |
| 3.22216 | 0.259752 | standard |
| 3.23041 | 0.278363 | standard |
| 3.23395 | 0.354669 | standard |
| 3.24219 | 0.341287 | standard |
| 3.30797 | 0.356767 | standard |
| 3.31151 | 0.361256 | standard |
| 3.31987 | 0.277219 | standard |
| 3.32331 | 0.272074 | standard |
| 5.01199 | 0.317748 | standard |
| 5.01554 | 0.327262 | standard |
| 5.02022 | 0.328204 | standard |
| 5.02366 | 0.318882 | standard |
| 7.42084 | 0.160599 | standard |
| 7.42739 | 0.390618 | standard |
| 7.43391 | 0.261133 | standard |
| 7.45278 | 0.553964 | standard |
| 7.45868 | 1.00021 | standard |
| 7.47107 | 0.738335 | standard |
| 7.47779 | 0.851594 | standard |
| 7.48463 | 0.312115 | standard |
| 3.22385 | 0.278733 | standard |
| 3.2308 | 0.297879 | standard |
| 3.23385 | 0.3658 | standard |
| 3.24081 | 0.351114 | standard |
| 3.30906 | 0.368427 | standard |
| 3.31201 | 0.37245 | standard |
| 3.31908 | 0.296947 | standard |
| 3.32203 | 0.292275 | standard |
| 5.01288 | 0.334005 | standard |
| 5.01584 | 0.343782 | standard |
| 5.01982 | 0.343782 | standard |
| 5.02277 | 0.334005 | standard |
| 7.42193 | 0.174737 | standard |
| 7.42752 | 0.410917 | standard |
| 7.43312 | 0.264566 | standard |
| 7.45335 | 0.605711 | standard |
| 7.45836 | 1.0018 | standard |
| 7.47187 | 0.737534 | standard |
| 7.47759 | 0.922755 | standard |
| 7.48332 | 0.352477 | standard |