2-Phenylethanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01282 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | |
| Note 1 | 15,16?17,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-phenylethanol | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 13 | 14 | 12 | 17 | 18 | 15 | 16 | |
|---|---|---|---|---|---|---|---|---|---|
| 10 | 7.29 | 7.504 | 1.988 | 1.299 | 7.504 | 0 | 0 | 0 | 0 |
| 11 | 0 | 7.375 | 7.537 | 0 | 1.903 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 7.311 | 1.679 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.311 | 7.537 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 7.375 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 2.855 | -12.4 | 6.672 | 6.672 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 2.855 | 6.672 | 6.672 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.832 | -12.4 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.832 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.8412 | 0.51307 | standard |
| 2.8545 | 0.999572 | standard |
| 2.86785 | 0.512915 | standard |
| 3.81828 | 0.512991 | standard |
| 3.83161 | 1.00059 | standard |
| 3.84494 | 0.512993 | standard |
| 7.27085 | 0.0770841 | standard |
| 7.27397 | 0.132616 | standard |
| 7.27736 | 0.107586 | standard |
| 7.28864 | 0.321983 | standard |
| 7.30162 | 0.632841 | standard |
| 7.30393 | 0.729133 | standard |
| 7.31629 | 0.876818 | standard |
| 7.3619 | 0.660174 | standard |
| 7.37689 | 0.822811 | standard |
| 7.39152 | 0.291259 | standard |
| 2.68596 | 0.057682 | standard |
| 2.84788 | 0.156231 | standard |
| 3.00534 | 0.121709 | standard |
| 3.68085 | 0.121719 | standard |
| 3.83826 | 0.156247 | standard |
| 4.00023 | 0.0577681 | standard |
| 7.33213 | 1.0 | standard |
| 2.73853 | 0.081974 | standard |
| 2.84924 | 0.197372 | standard |
| 2.95874 | 0.131813 | standard |
| 3.7274 | 0.131819 | standard |
| 3.83688 | 0.197379 | standard |
| 3.94761 | 0.081984 | standard |
| 7.33211 | 1.0 | standard |
| 7.57113 | 0.00662613 | standard |
| 2.76819 | 0.106276 | standard |
| 2.85123 | 0.242685 | standard |
| 2.93405 | 0.150079 | standard |
| 3.75208 | 0.150083 | standard |
| 3.83491 | 0.24269 | standard |
| 3.91794 | 0.106282 | standard |
| 7.16655 | 0.0121771 | standard |
| 7.33168 | 1.00001 | standard |
| 7.4781 | 0.0146071 | standard |
| 7.51678 | 0.00912812 | standard |
| 2.77808 | 0.120594 | standard |
| 2.8519 | 0.270269 | standard |
| 2.92563 | 0.162922 | standard |
| 3.76051 | 0.162925 | standard |
| 3.83424 | 0.270273 | standard |
| 3.90805 | 0.120599 | standard |
| 7.16437 | 0.00987513 | standard |
| 7.1848 | 0.0150881 | standard |
| 7.19998 | 0.0149301 | standard |
| 7.33121 | 1.00001 | standard |
| 7.46897 | 0.0210231 | standard |
| 7.49992 | 0.0133501 | standard |
| 2.78588 | 0.137168 | standard |
| 2.85237 | 0.302889 | standard |
| 2.91884 | 0.179147 | standard |
| 3.7673 | 0.179151 | standard |
| 3.83376 | 0.302898 | standard |
| 3.90021 | 0.136893 | standard |
| 7.17766 | 0.0114431 | standard |
| 7.19953 | 0.019252 | standard |
| 7.33045 | 1.0 | standard |
| 7.45833 | 0.028238 | standard |
| 7.4852 | 0.017074 | standard |
| 2.82074 | 0.317226 | standard |
| 2.85403 | 0.657805 | standard |
| 2.88732 | 0.360966 | standard |
| 3.79881 | 0.360968 | standard |
| 3.8321 | 0.657807 | standard |
| 3.86539 | 0.317228 | standard |
| 7.238 | 0.0333961 | standard |
| 7.24845 | 0.0612078 | standard |
| 7.26069 | 0.0765382 | standard |
| 7.2809 | 0.288312 | standard |
| 7.29275 | 0.34513 | standard |
| 7.29722 | 0.33143 | standard |
| 7.32332 | 1.0 | standard |
| 7.34762 | 0.65952 | standard |
| 7.36289 | 0.184653 | standard |
| 7.37426 | 0.312544 | standard |
| 7.38458 | 0.259033 | standard |
| 7.41636 | 0.0980423 | standard |
| 2.83213 | 0.442263 | standard |
| 2.85435 | 0.899436 | standard |
| 2.87652 | 0.482164 | standard |
| 3.80951 | 0.481985 | standard |
| 3.83178 | 0.899348 | standard |
| 3.854 | 0.442252 | standard |
| 7.25679 | 0.0576752 | standard |
| 7.2627 | 0.0998733 | standard |
| 7.26972 | 0.0890517 | standard |
| 7.27573 | 0.0979671 | standard |
| 7.29866 | 0.510798 | standard |
| 7.31346 | 0.64521 | standard |
| 7.31972 | 1.00002 | standard |
| 7.35487 | 0.681931 | standard |
| 7.38 | 0.547152 | standard |
| 7.40283 | 0.181648 | standard |
| 7.40468 | 0.180913 | standard |
| 2.83778 | 0.504939 | standard |
| 2.85445 | 1.00009 | standard |
| 2.87112 | 0.522507 | standard |
| 3.81497 | 0.5214 | standard |
| 3.83168 | 1.00003 | standard |
| 3.84835 | 0.504931 | standard |
| 7.26562 | 0.0705874 | standard |
| 7.26982 | 0.123306 | standard |
| 7.27432 | 0.100961 | standard |
| 7.28804 | 0.327962 | standard |
| 7.29877 | 0.518585 | standard |
| 7.30226 | 0.633642 | standard |
| 7.30916 | 0.435335 | standard |
| 7.31761 | 0.960657 | standard |
| 7.35912 | 0.693668 | standard |
| 7.37795 | 0.750238 | standard |
| 7.3959 | 0.249821 | standard |
| 2.8412 | 0.513066 | standard |
| 2.8545 | 0.999572 | standard |
| 2.86785 | 0.512911 | standard |
| 3.81828 | 0.512987 | standard |
| 3.83161 | 1.0006 | standard |
| 3.84494 | 0.512988 | standard |
| 7.27085 | 0.077072 | standard |
| 7.27397 | 0.132613 | standard |
| 7.27736 | 0.107571 | standard |
| 7.28864 | 0.32194 | standard |
| 7.30162 | 0.632739 | standard |
| 7.30393 | 0.729033 | standard |
| 7.31629 | 0.876604 | standard |
| 7.36195 | 0.654698 | standard |
| 7.37689 | 0.822838 | standard |
| 7.39152 | 0.291286 | standard |
| 2.84343 | 0.514017 | standard |
| 2.85453 | 1.00085 | standard |
| 2.86562 | 0.514016 | standard |
| 3.82046 | 0.512523 | standard |
| 3.83161 | 1.00076 | standard |
| 3.84271 | 0.514005 | standard |
| 7.27434 | 0.0825451 | standard |
| 7.27673 | 0.139331 | standard |
| 7.27955 | 0.109953 | standard |
| 7.28906 | 0.322125 | standard |
| 7.30289 | 0.677802 | standard |
| 7.30497 | 0.667233 | standard |
| 7.31548 | 0.83299 | standard |
| 7.31767 | 0.633253 | standard |
| 7.36394 | 0.630894 | standard |
| 7.37634 | 0.860431 | standard |
| 7.38868 | 0.31924 | standard |
| 2.84501 | 0.513639 | standard |
| 2.85453 | 1.00009 | standard |
| 2.86409 | 0.514016 | standard |
| 3.822 | 0.513297 | standard |
| 3.83159 | 1.00029 | standard |
| 3.84112 | 0.513516 | standard |
| 7.27659 | 0.0850972 | standard |
| 7.27871 | 0.144063 | standard |
| 7.28103 | 0.112174 | standard |
| 7.28931 | 0.32432 | standard |
| 7.29995 | 0.299747 | standard |
| 7.3039 | 0.581077 | standard |
| 7.30611 | 0.595211 | standard |
| 7.31485 | 0.811337 | standard |
| 7.31688 | 0.635412 | standard |
| 7.3654 | 0.614725 | standard |
| 7.37604 | 0.887502 | standard |
| 7.38666 | 0.342886 | standard |
| 2.84571 | 0.512878 | standard |
| 2.85458 | 1.0 | standard |
| 2.86344 | 0.512877 | standard |
| 3.82269 | 0.512877 | standard |
| 3.83156 | 1.0 | standard |
| 3.84043 | 0.512878 | standard |
| 7.27762 | 0.0870878 | standard |
| 7.2795 | 0.146249 | standard |
| 7.28163 | 0.113283 | standard |
| 7.28936 | 0.324511 | standard |
| 7.29921 | 0.254202 | standard |
| 7.30141 | 0.285712 | standard |
| 7.30446 | 0.554 | standard |
| 7.30644 | 0.593403 | standard |
| 7.3146 | 0.799694 | standard |
| 7.31651 | 0.630144 | standard |
| 7.36596 | 0.606521 | standard |
| 7.37593 | 0.898495 | standard |
| 7.38585 | 0.352622 | standard |
| 2.84625 | 0.513532 | standard |
| 2.85458 | 1.0 | standard |
| 2.8629 | 0.513532 | standard |
| 3.82319 | 0.512488 | standard |
| 3.83156 | 0.999877 | standard |
| 3.83988 | 0.513517 | standard |
| 7.27831 | 0.0872484 | standard |
| 7.2802 | 0.148291 | standard |
| 7.28212 | 0.114875 | standard |
| 7.28946 | 0.322575 | standard |
| 7.2987 | 0.24097 | standard |
| 7.30073 | 0.234504 | standard |
| 7.30487 | 0.548058 | standard |
| 7.30672 | 0.595602 | standard |
| 7.3144 | 0.786932 | standard |
| 7.31615 | 0.638159 | standard |
| 7.36656 | 0.596592 | standard |
| 7.37584 | 0.895743 | standard |
| 7.38515 | 0.357915 | standard |
| 2.84719 | 0.512655 | standard |
| 2.85458 | 1.0 | standard |
| 2.86201 | 0.513362 | standard |
| 3.82413 | 0.513362 | standard |
| 3.83156 | 1.0 | standard |
| 3.83894 | 0.512655 | standard |
| 7.27963 | 0.0913244 | standard |
| 7.28134 | 0.151405 | standard |
| 7.28301 | 0.116427 | standard |
| 7.28961 | 0.327752 | standard |
| 7.2961 | 0.140066 | standard |
| 7.29782 | 0.225348 | standard |
| 7.29949 | 0.188912 | standard |
| 7.30564 | 0.557064 | standard |
| 7.30722 | 0.603037 | standard |
| 7.314 | 0.769667 | standard |
| 7.31559 | 0.633056 | standard |
| 7.36742 | 0.583488 | standard |
| 7.3757 | 0.911098 | standard |
| 7.38399 | 0.375587 | standard |
| 2.84759 | 0.512573 | standard |
| 2.85458 | 1.0 | standard |
| 2.86161 | 0.513378 | standard |
| 3.82453 | 0.513378 | standard |
| 3.83156 | 1.0 | standard |
| 3.83855 | 0.512573 | standard |
| 7.28025 | 0.0935249 | standard |
| 7.28178 | 0.152781 | standard |
| 7.28343 | 0.115842 | standard |
| 7.28962 | 0.324904 | standard |
| 7.29741 | 0.221185 | standard |
| 7.29899 | 0.17981 | standard |
| 7.30589 | 0.554856 | standard |
| 7.30743 | 0.603273 | standard |
| 7.31384 | 0.768155 | standard |
| 7.31537 | 0.631514 | standard |
| 7.36779 | 0.57793 | standard |
| 7.37567 | 0.916749 | standard |
| 7.38349 | 0.378691 | standard |
| 2.84794 | 0.513669 | standard |
| 2.85458 | 1.0 | standard |
| 2.86126 | 0.51213 | standard |
| 3.82487 | 0.512131 | standard |
| 3.83156 | 1.0 | standard |
| 3.8382 | 0.51367 | standard |
| 7.2807 | 0.093325 | standard |
| 7.28223 | 0.153934 | standard |
| 7.28372 | 0.117525 | standard |
| 7.2897 | 0.326429 | standard |
| 7.29559 | 0.138709 | standard |
| 7.29705 | 0.218599 | standard |
| 7.2986 | 0.171512 | standard |
| 7.30613 | 0.556679 | standard |
| 7.30763 | 0.604049 | standard |
| 7.31372 | 0.76311 | standard |
| 7.31517 | 0.63169 | standard |
| 7.36814 | 0.576201 | standard |
| 7.37562 | 0.928332 | standard |
| 7.38309 | 0.382704 | standard |
| 2.84853 | 0.513636 | standard |
| 2.85458 | 1.0 | standard |
| 2.86067 | 0.511805 | standard |
| 3.82547 | 0.511805 | standard |
| 3.83156 | 1.0 | standard |
| 3.8376 | 0.513636 | standard |
| 7.28156 | 0.0945688 | standard |
| 7.28297 | 0.156508 | standard |
| 7.28432 | 0.118444 | standard |
| 7.28972 | 0.329878 | standard |
| 7.29645 | 0.214399 | standard |
| 7.29779 | 0.164371 | standard |
| 7.3066 | 0.564486 | standard |
| 7.30793 | 0.609916 | standard |
| 7.31344 | 0.748166 | standard |
| 7.31477 | 0.634947 | standard |
| 7.36878 | 0.578467 | standard |
| 7.37555 | 0.931533 | standard |
| 7.38235 | 0.395761 | standard |
| 2.84947 | 0.511613 | standard |
| 2.85458 | 1.0 | standard |
| 2.85973 | 0.513298 | standard |
| 3.82641 | 0.513299 | standard |
| 3.83156 | 1.0 | standard |
| 3.83666 | 0.511613 | standard |
| 7.28296 | 0.0993247 | standard |
| 7.28405 | 0.159914 | standard |
| 7.28523 | 0.118684 | standard |
| 7.28982 | 0.32287 | standard |
| 7.29448 | 0.136617 | standard |
| 7.2955 | 0.207486 | standard |
| 7.29673 | 0.149486 | standard |
| 7.30729 | 0.571306 | standard |
| 7.30836 | 0.624078 | standard |
| 7.3131 | 0.746896 | standard |
| 7.31417 | 0.635143 | standard |
| 7.36976 | 0.55847 | standard |
| 7.37544 | 0.934793 | standard |
| 7.3812 | 0.407204 | standard |