2-[1-(1H-imidazol-1-yl)vinyl]phenol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03398 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H10N2O/c1-9(13-7-6-12-8-13)10-4-2-3-5-11(10)14/h2-8,14H,1H2 | |
| Note 1 | 19?20 | |
| Note 2 | 17?18 | |
| Note 3 | 15?16 | |
| Note 4 | 21?22?23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[1-(1H-imidazol-1-yl)vinyl]phenol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 5.628 | 0.86 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 5.245 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.408 | 8.643 | 8.73 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.052 | 0 | 8.153 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 6.982 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.377 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.322 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.088 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.775 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.24502 | 0.831277 | standard |
| 5.62852 | 0.849465 | standard |
| 6.97438 | 0.488983 | standard |
| 6.98896 | 0.522931 | standard |
| 7.03757 | 0.239516 | standard |
| 7.05155 | 0.48042 | standard |
| 7.06553 | 0.284196 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.998345 | standard |
| 7.37033 | 0.530391 | standard |
| 7.38387 | 0.496382 | standard |
| 7.39363 | 0.292515 | standard |
| 7.40812 | 0.506067 | standard |
| 7.4226 | 0.240403 | standard |
| 7.77541 | 0.996921 | standard |
| 5.24615 | 0.507301 | standard |
| 5.62733 | 0.507658 | standard |
| 6.87078 | 0.139306 | standard |
| 7.08461 | 0.95709 | standard |
| 7.17946 | 0.428471 | standard |
| 7.31823 | 1.0 | standard |
| 7.44586 | 0.188239 | standard |
| 7.48613 | 0.192362 | standard |
| 7.68073 | 0.0916061 | standard |
| 7.77536 | 0.608338 | standard |
| 5.24556 | 0.491873 | standard |
| 5.628 | 0.493081 | standard |
| 6.88814 | 0.169377 | standard |
| 6.90954 | 0.171468 | standard |
| 7.03934 | 0.492741 | standard |
| 7.08725 | 0.68384 | standard |
| 7.15645 | 0.326117 | standard |
| 7.32242 | 1.0 | standard |
| 7.39819 | 0.185734 | standard |
| 7.44923 | 0.274526 | standard |
| 7.57394 | 0.080979 | standard |
| 7.7754 | 0.585729 | standard |
| 5.2453 | 0.511625 | standard |
| 5.62822 | 0.510251 | standard |
| 6.91749 | 0.230899 | standard |
| 6.93622 | 0.184112 | standard |
| 7.03255 | 0.531948 | standard |
| 7.08784 | 0.661205 | standard |
| 7.13749 | 0.305574 | standard |
| 7.32227 | 1.00001 | standard |
| 7.43268 | 0.348467 | standard |
| 7.52892 | 0.097343 | standard |
| 7.77541 | 0.606857 | standard |
| 5.24524 | 0.529775 | standard |
| 5.62829 | 0.528141 | standard |
| 6.92619 | 0.244652 | standard |
| 6.94658 | 0.172408 | standard |
| 7.02631 | 0.476946 | standard |
| 7.08791 | 0.675904 | standard |
| 7.12991 | 0.306897 | standard |
| 7.32352 | 1.0 | standard |
| 7.42509 | 0.383486 | standard |
| 7.51442 | 0.106297 | standard |
| 7.77541 | 0.628082 | standard |
| 5.24523 | 0.616013 | standard |
| 5.62835 | 0.616083 | standard |
| 6.93268 | 0.288376 | standard |
| 6.95949 | 0.175717 | standard |
| 7.02234 | 0.499805 | standard |
| 7.04017 | 0.378268 | standard |
| 7.08795 | 0.78163 | standard |
| 7.12351 | 0.348853 | standard |
| 7.32399 | 1.0 | standard |
| 7.4201 | 0.496014 | standard |
| 7.50293 | 0.129258 | standard |
| 7.77541 | 0.731663 | standard |
| 5.24502 | 0.676547 | standard |
| 5.62852 | 0.671703 | standard |
| 6.95896 | 0.367839 | standard |
| 7.00281 | 0.528422 | standard |
| 7.04931 | 0.386483 | standard |
| 7.08846 | 1.00001 | standard |
| 7.32214 | 0.81502 | standard |
| 7.3581 | 0.532933 | standard |
| 7.36587 | 0.382013 | standard |
| 7.39872 | 0.42679 | standard |
| 7.4101 | 0.455641 | standard |
| 7.45347 | 0.170732 | standard |
| 7.77541 | 0.799901 | standard |
| 5.24502 | 0.811019 | standard |
| 5.62847 | 0.811028 | standard |
| 6.96677 | 0.455691 | standard |
| 6.9958 | 0.526859 | standard |
| 7.02278 | 0.221363 | standard |
| 7.05071 | 0.467305 | standard |
| 7.07916 | 0.406458 | standard |
| 7.08791 | 1.00012 | standard |
| 7.32213 | 0.968496 | standard |
| 7.36395 | 0.548959 | standard |
| 7.38008 | 0.34695 | standard |
| 7.39102 | 0.491111 | standard |
| 7.4089 | 0.501456 | standard |
| 7.43781 | 0.218212 | standard |
| 7.77541 | 0.962147 | standard |
| 5.24502 | 0.843346 | standard |
| 5.62852 | 0.831365 | standard |
| 6.97061 | 0.478144 | standard |
| 6.99243 | 0.529512 | standard |
| 7.03023 | 0.231594 | standard |
| 7.0512 | 0.478733 | standard |
| 7.0722 | 0.312474 | standard |
| 7.08794 | 1.0 | standard |
| 7.32213 | 0.993168 | standard |
| 7.36706 | 0.542759 | standard |
| 7.38719 | 0.744066 | standard |
| 7.40844 | 0.507349 | standard |
| 7.43013 | 0.231586 | standard |
| 7.77541 | 0.989787 | standard |
| 5.24502 | 0.844803 | standard |
| 5.62852 | 0.829646 | standard |
| 6.97289 | 0.485073 | standard |
| 6.99035 | 0.525939 | standard |
| 7.03469 | 0.236278 | standard |
| 7.05145 | 0.47811 | standard |
| 7.06821 | 0.292867 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.997067 | standard |
| 7.369 | 0.535026 | standard |
| 7.38535 | 0.517495 | standard |
| 7.39073 | 0.339885 | standard |
| 7.40822 | 0.507121 | standard |
| 7.42557 | 0.237055 | standard |
| 7.77541 | 0.994975 | standard |
| 5.24502 | 0.831281 | standard |
| 5.62852 | 0.849469 | standard |
| 6.97438 | 0.488983 | standard |
| 6.98896 | 0.522931 | standard |
| 7.03757 | 0.239516 | standard |
| 7.05155 | 0.480421 | standard |
| 7.06553 | 0.284197 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.998345 | standard |
| 7.37033 | 0.530392 | standard |
| 7.38387 | 0.496383 | standard |
| 7.39363 | 0.292516 | standard |
| 7.40812 | 0.506068 | standard |
| 7.4226 | 0.240403 | standard |
| 7.77541 | 0.996921 | standard |
| 5.24502 | 0.82902 | standard |
| 5.62852 | 0.850301 | standard |
| 6.97547 | 0.491632 | standard |
| 6.98797 | 0.520675 | standard |
| 7.03965 | 0.241965 | standard |
| 7.0516 | 0.47935 | standard |
| 7.06364 | 0.279128 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.998922 | standard |
| 7.37123 | 0.526862 | standard |
| 7.38283 | 0.49479 | standard |
| 7.39562 | 0.281321 | standard |
| 7.40802 | 0.505114 | standard |
| 7.42041 | 0.242777 | standard |
| 7.77541 | 0.997887 | standard |
| 5.24502 | 0.85505 | standard |
| 5.62852 | 0.832361 | standard |
| 6.97587 | 0.492677 | standard |
| 6.98752 | 0.519047 | standard |
| 7.04044 | 0.24285 | standard |
| 7.05167 | 0.479373 | standard |
| 7.06285 | 0.277389 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.9991 | standard |
| 7.37162 | 0.5255 | standard |
| 7.38243 | 0.494883 | standard |
| 7.39642 | 0.278381 | standard |
| 7.40797 | 0.506658 | standard |
| 7.41962 | 0.243615 | standard |
| 7.77541 | 0.998202 | standard |
| 5.24502 | 0.838699 | standard |
| 5.62847 | 0.838701 | standard |
| 6.97627 | 0.493591 | standard |
| 6.98717 | 0.51897 | standard |
| 7.04124 | 0.243852 | standard |
| 7.05167 | 0.475836 | standard |
| 7.06215 | 0.275879 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.999236 | standard |
| 7.37192 | 0.52418 | standard |
| 7.38213 | 0.495052 | standard |
| 7.39711 | 0.276168 | standard |
| 7.40797 | 0.50648 | standard |
| 7.41883 | 0.24452 | standard |
| 7.77541 | 0.99845 | standard |
| 5.24502 | 0.860022 | standard |
| 5.62852 | 0.832872 | standard |
| 6.97686 | 0.495035 | standard |
| 6.98658 | 0.517578 | standard |
| 7.04242 | 0.245248 | standard |
| 7.05174 | 0.473753 | standard |
| 7.06106 | 0.273493 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.999424 | standard |
| 7.37251 | 0.522277 | standard |
| 7.38154 | 0.495897 | standard |
| 7.3983 | 0.27301 | standard |
| 7.40797 | 0.506085 | standard |
| 7.41764 | 0.245862 | standard |
| 7.77541 | 0.998807 | standard |
| 5.24502 | 0.84671 | standard |
| 5.62847 | 0.846711 | standard |
| 6.97716 | 0.495772 | standard |
| 6.98628 | 0.517115 | standard |
| 7.04292 | 0.245921 | standard |
| 7.05172 | 0.475376 | standard |
| 7.06057 | 0.2725 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.999496 | standard |
| 7.37271 | 0.521482 | standard |
| 7.38124 | 0.496338 | standard |
| 7.3988 | 0.271828 | standard |
| 7.40797 | 0.505952 | standard |
| 7.41704 | 0.246571 | standard |
| 7.77541 | 0.998942 | standard |
| 5.24502 | 0.833095 | standard |
| 5.62852 | 0.863173 | standard |
| 6.97736 | 0.496233 | standard |
| 6.98608 | 0.516508 | standard |
| 7.04332 | 0.246318 | standard |
| 7.05177 | 0.482932 | standard |
| 7.06017 | 0.271648 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.999551 | standard |
| 7.37291 | 0.520687 | standard |
| 7.38104 | 0.496691 | standard |
| 7.39925 | 0.270208 | standard |
| 7.40795 | 0.506054 | standard |
| 7.41665 | 0.246961 | standard |
| 7.77541 | 0.999053 | standard |
| 5.24502 | 0.830389 | standard |
| 5.62852 | 0.869368 | standard |
| 6.9784 | 0.504272 | standard |
| 6.98509 | 0.50644 | standard |
| 7.0453 | 0.25815 | standard |
| 7.05179 | 0.489166 | standard |
| 7.05829 | 0.25845 | standard |
| 7.08795 | 1.0 | standard |
| 7.32213 | 0.999754 | standard |
| 7.3738 | 0.50774 | standard |
| 7.38015 | 0.507996 | standard |
| 7.40118 | 0.258372 | standard |
| 7.40787 | 0.504833 | standard |
| 7.41457 | 0.257714 | standard |
| 7.77541 | 0.999461 | standard |