Salicylate
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01443 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | |
| Note 1 | qm, but not very accurate for 13 and 11 | |
| Note 2 | hsqc confirms connectivities |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Salicylate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 14 | 13 | |
|---|---|---|---|---|
| 11 | 6.966 | 7.368 | 0 | 8.029 |
| 12 | 0 | 7.45 | 8.657 | 1.718 |
| 14 | 0 | 0 | 6.941 | 0 |
| 13 | 0 | 0 | 0 | 7.816 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.831735 | 1.125e-06 | standard |
| 6.92996 | 0.824659 | standard |
| 6.95146 | 1.00001 | standard |
| 6.9658 | 0.813721 | standard |
| 6.98507 | 0.467121 | standard |
| 7.42923 | 0.308321 | standard |
| 7.43263 | 0.314415 | standard |
| 7.45093 | 0.552971 | standard |
| 7.46908 | 0.269142 | standard |
| 7.47263 | 0.262762 | standard |
| 7.8048 | 0.562766 | standard |
| 7.80834 | 0.568301 | standard |
| 7.8248 | 0.543885 | standard |
| 7.82834 | 0.53797 | standard |
| -0.985275 | 5.1125e-05 | standard |
| 6.74756 | 0.247425 | standard |
| 6.81786 | 0.460276 | standard |
| 6.94214 | 0.647145 | standard |
| 7.02289 | 1.0 | standard |
| 7.12071 | 0.661568 | standard |
| 7.27296 | 0.415626 | standard |
| 7.31858 | 0.500187 | standard |
| 7.50002 | 0.301704 | standard |
| 7.5206 | 0.305471 | standard |
| 7.70618 | 0.630638 | standard |
| 7.75294 | 0.500896 | standard |
| 7.90754 | 0.349124 | standard |
| 7.94856 | 0.317989 | standard |
| -0.966628 | 2.3125e-05 | standard |
| 6.83071 | 0.361718 | standard |
| 6.86072 | 0.593018 | standard |
| 6.95499 | 0.735241 | standard |
| 7.00134 | 1.0 | standard |
| 7.0789 | 0.577481 | standard |
| 7.32399 | 0.360177 | standard |
| 7.35033 | 0.409514 | standard |
| 7.4697 | 0.372226 | standard |
| 7.58571 | 0.162065 | standard |
| 7.61182 | 0.162288 | standard |
| 7.74193 | 0.532257 | standard |
| 7.76912 | 0.509199 | standard |
| 7.87585 | 0.399314 | standard |
| 7.90086 | 0.369988 | standard |
| -0.952841 | 1.3125e-05 | standard |
| 6.88154 | 0.674751 | standard |
| 6.96088 | 0.796158 | standard |
| 6.98816 | 1.0 | standard |
| 7.05394 | 0.527034 | standard |
| 7.35232 | 0.332091 | standard |
| 7.37093 | 0.364958 | standard |
| 7.46147 | 0.410015 | standard |
| 7.54999 | 0.171551 | standard |
| 7.56859 | 0.171613 | standard |
| 7.76001 | 0.518098 | standard |
| 7.77883 | 0.51092 | standard |
| 7.86043 | 0.4221 | standard |
| 7.87848 | 0.397156 | standard |
| -0.931417 | 1.0125e-05 | standard |
| 6.88826 | 0.707297 | standard |
| 6.96298 | 0.822228 | standard |
| 6.98335 | 1.00001 | standard |
| 7.04509 | 0.503658 | standard |
| 7.36215 | 0.318372 | standard |
| 7.37847 | 0.346307 | standard |
| 7.4594 | 0.415974 | standard |
| 7.53821 | 0.175328 | standard |
| 7.5546 | 0.175275 | standard |
| 7.76615 | 0.506782 | standard |
| 7.7824 | 0.502657 | standard |
| 7.85532 | 0.423494 | standard |
| 7.87122 | 0.400751 | standard |
| -0.929433 | 8.125e-06 | standard |
| 6.8935 | 0.734581 | standard |
| 6.9656 | 0.852745 | standard |
| 6.97923 | 1.0 | standard |
| 7.03782 | 0.47818 | standard |
| 7.37025 | 0.303143 | standard |
| 7.3848 | 0.3272 | standard |
| 7.45801 | 0.41451 | standard |
| 7.52897 | 0.17643 | standard |
| 7.54354 | 0.176298 | standard |
| 7.77109 | 0.491424 | standard |
| 7.78534 | 0.488588 | standard |
| 7.85131 | 0.418855 | standard |
| 7.86548 | 0.398006 | standard |
| -0.948477 | 2.125e-06 | standard |
| 6.91879 | 0.578309 | standard |
| 6.96276 | 1.00001 | standard |
| 7.00334 | 0.324052 | standard |
| 7.40868 | 0.208926 | standard |
| 7.41577 | 0.218401 | standard |
| 7.45236 | 0.348306 | standard |
| 7.48853 | 0.159725 | standard |
| 7.4955 | 0.158715 | standard |
| 7.79346 | 0.37569 | standard |
| 7.80029 | 0.366196 | standard |
| 7.83334 | 0.342891 | standard |
| 7.84039 | 0.334184 | standard |
| -0.452545 | 1.125e-06 | standard |
| 6.92616 | 0.831819 | standard |
| 6.94003 | 0.498621 | standard |
| 6.95505 | 1.00001 | standard |
| 6.96539 | 0.874457 | standard |
| 6.99126 | 0.476485 | standard |
| 7.42223 | 0.315559 | standard |
| 7.42686 | 0.321936 | standard |
| 7.45122 | 0.552605 | standard |
| 7.47558 | 0.265873 | standard |
| 7.48007 | 0.259675 | standard |
| 7.801 | 0.570892 | standard |
| 7.80562 | 0.576226 | standard |
| 7.82772 | 0.543483 | standard |
| 7.83234 | 0.537437 | standard |
| -0.831338 | 1.125e-06 | standard |
| 6.92996 | 0.824598 | standard |
| 6.95146 | 1.00001 | standard |
| 6.9658 | 0.813724 | standard |
| 6.98507 | 0.467108 | standard |
| 7.42923 | 0.308345 | standard |
| 7.43263 | 0.314439 | standard |
| 7.45093 | 0.552958 | standard |
| 7.4692 | 0.271015 | standard |
| 7.4726 | 0.264955 | standard |
| 7.80481 | 0.565188 | standard |
| 7.80828 | 0.570425 | standard |
| 7.8248 | 0.543841 | standard |
| 7.82834 | 0.537954 | standard |
| 6.93213 | 0.673033 | standard |
| 6.94978 | 1.0 | standard |
| 6.96593 | 0.644914 | standard |
| 6.98131 | 0.368451 | standard |
| 7.43338 | 0.246071 | standard |
| 7.43619 | 0.251067 | standard |
| 7.45077 | 0.455605 | standard |
| 7.46535 | 0.223 | standard |
| 7.46816 | 0.217981 | standard |
| 7.8071 | 0.449627 | standard |
| 7.8099 | 0.454076 | standard |
| 7.82314 | 0.454078 | standard |
| 7.82594 | 0.449622 | standard |
| 6.93362 | 0.897193 | standard |
| 6.94812 | 1.00024 | standard |
| 6.95302 | 0.572326 | standard |
| 6.96597 | 0.85411 | standard |
| 6.97883 | 0.486322 | standard |
| 7.4362 | 0.324806 | standard |
| 7.43852 | 0.331323 | standard |
| 7.45074 | 0.605135 | standard |
| 7.46282 | 0.300302 | standard |
| 7.46514 | 0.293679 | standard |
| 7.80864 | 0.599503 | standard |
| 7.81094 | 0.605328 | standard |
| 7.822 | 0.605329 | standard |
| 7.82431 | 0.599499 | standard |
| 6.93471 | 0.936525 | standard |
| 6.94711 | 1.0 | standard |
| 6.95502 | 0.520045 | standard |
| 6.96603 | 0.876995 | standard |
| 6.97705 | 0.50396 | standard |
| 7.43824 | 0.335319 | standard |
| 7.44024 | 0.342254 | standard |
| 7.45069 | 0.629986 | standard |
| 7.46112 | 0.318645 | standard |
| 7.46297 | 0.312252 | standard |
| 7.80978 | 0.623394 | standard |
| 7.81178 | 0.62972 | standard |
| 7.82116 | 0.62972 | standard |
| 7.82316 | 0.623392 | standard |
| 6.9351 | 0.945028 | standard |
| 6.94671 | 1.0 | standard |
| 6.95583 | 0.517003 | standard |
| 6.96608 | 0.884566 | standard |
| 6.97635 | 0.507066 | standard |
| 7.43902 | 0.338801 | standard |
| 7.44084 | 0.34551 | standard |
| 7.45063 | 0.629534 | standard |
| 7.46039 | 0.323715 | standard |
| 7.46221 | 0.314004 | standard |
| 7.81014 | 0.622067 | standard |
| 7.81211 | 0.628588 | standard |
| 7.82083 | 0.628588 | standard |
| 7.8228 | 0.622065 | standard |
| 6.9355 | 0.950829 | standard |
| 6.94631 | 1.0 | standard |
| 6.95643 | 0.517331 | standard |
| 6.96605 | 0.900246 | standard |
| 6.97566 | 0.499713 | standard |
| 7.43982 | 0.337341 | standard |
| 7.44144 | 0.343825 | standard |
| 7.45064 | 0.638274 | standard |
| 7.45981 | 0.330196 | standard |
| 7.46142 | 0.323869 | standard |
| 7.81067 | 0.641653 | standard |
| 7.81228 | 0.647342 | standard |
| 7.82066 | 0.647341 | standard |
| 7.82228 | 0.641652 | standard |
| 6.9361 | 0.994399 | standard |
| 6.94571 | 1.0 | standard |
| 6.95752 | 0.522006 | standard |
| 6.9661 | 0.923608 | standard |
| 6.97467 | 0.511673 | standard |
| 7.44097 | 0.336704 | standard |
| 7.44246 | 0.343496 | standard |
| 7.45064 | 0.649283 | standard |
| 7.45866 | 0.337876 | standard |
| 7.4603 | 0.330383 | standard |
| 7.8112 | 0.641215 | standard |
| 7.81283 | 0.647987 | standard |
| 7.82013 | 0.659748 | standard |
| 7.82162 | 0.653583 | standard |
| 6.93639 | 0.995502 | standard |
| 6.94551 | 1.0 | standard |
| 6.95802 | 0.520699 | standard |
| 6.9661 | 0.916718 | standard |
| 6.97417 | 0.512471 | standard |
| 7.44146 | 0.337179 | standard |
| 7.44287 | 0.343962 | standard |
| 7.45057 | 0.657062 | standard |
| 7.45828 | 0.343964 | standard |
| 7.45969 | 0.337181 | standard |
| 7.81151 | 0.654294 | standard |
| 7.81292 | 0.660311 | standard |
| 7.8199 | 0.647917 | standard |
| 7.82146 | 0.641266 | standard |
| 6.93659 | 0.996379 | standard |
| 6.94522 | 1.0 | standard |
| 6.95841 | 0.519407 | standard |
| 6.9661 | 0.908942 | standard |
| 6.97378 | 0.51278 | standard |
| 7.44195 | 0.338358 | standard |
| 7.44327 | 0.345112 | standard |
| 7.45057 | 0.659244 | standard |
| 7.45788 | 0.345114 | standard |
| 7.4592 | 0.338359 | standard |
| 7.8118 | 0.656449 | standard |
| 7.81312 | 0.662403 | standard |
| 7.81982 | 0.662404 | standard |
| 7.82114 | 0.656449 | standard |
| 6.93699 | 0.997489 | standard |
| 6.94482 | 1.0 | standard |
| 6.95911 | 0.517553 | standard |
| 6.96615 | 0.918994 | standard |
| 6.97308 | 0.513491 | standard |
| 7.44274 | 0.342699 | standard |
| 7.44386 | 0.348981 | standard |
| 7.45057 | 0.651225 | standard |
| 7.45715 | 0.342067 | standard |
| 7.45844 | 0.334586 | standard |
| 7.81217 | 0.648898 | standard |
| 7.81345 | 0.655562 | standard |
| 7.81952 | 0.670824 | standard |
| 7.82064 | 0.665184 | standard |
| 6.93758 | 0.998615 | standard |
| 6.94422 | 1.0 | standard |
| 6.9602 | 0.516325 | standard |
| 6.9661 | 0.92214 | standard |
| 6.97199 | 0.513823 | standard |
| 7.44389 | 0.340088 | standard |
| 7.44489 | 0.346964 | standard |
| 7.45052 | 0.662812 | standard |
| 7.45613 | 0.33839 | standard |
| 7.45729 | 0.33089 | standard |
| 7.81285 | 0.659921 | standard |
| 7.81385 | 0.666262 | standard |
| 7.81896 | 0.649111 | standard |
| 7.82011 | 0.642352 | standard |