Tropic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01356 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Tropic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 14 | 16 | 17 | 15 | 20 | 18 | 19 | |
|---|---|---|---|---|---|---|---|---|
| 13 | 7.323 | 8.218 | 0 | 0 | 8.218 | 0 | 0 | 0 |
| 14 | 0 | 7.39 | 8.218 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.343 | 2.0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.343 | 8.218 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.39 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.676 | 8.165 | 6.927 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 3.85 | -10.979 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.057 |
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 |
|---|---|---|
| 3.66087 | 0.213719 | standard |
| 3.67661 | 0.345715 | standard |
| 3.691 | 0.271001 | standard |
| 3.83097 | 0.235432 | standard |
| 3.84734 | 0.222681 | standard |
| 3.85284 | 0.300768 | standard |
| 3.86915 | 0.241444 | standard |
| 4.03946 | 0.270975 | standard |
| 4.05336 | 0.265538 | standard |
| 4.06135 | 0.235787 | standard |
| 4.07525 | 0.207905 | standard |
| 7.30515 | 0.147414 | standard |
| 7.32096 | 0.337279 | standard |
| 7.33579 | 0.68214 | standard |
| 7.34977 | 1.00015 | standard |
| 7.37672 | 0.571758 | standard |
| 7.39299 | 0.549772 | standard |
| 7.40752 | 0.198713 | standard |
| -0.866847 | 1.125e-06 | standard |
| 3.4425 | 0.0171871 | standard |
| 3.58474 | 0.0386421 | standard |
| 3.69632 | 0.109852 | standard |
| 3.87034 | 0.243942 | standard |
| 4.00325 | 0.114076 | standard |
| 4.13681 | 0.0496131 | standard |
| 7.35747 | 1.0 | standard |
| -0.988151 | 1.125e-06 | standard |
| 3.52691 | 0.0253911 | standard |
| 3.63884 | 0.065302 | standard |
| 3.71608 | 0.111549 | standard |
| 3.74306 | 0.132757 | standard |
| 3.86305 | 0.153439 | standard |
| 3.97583 | 0.162125 | standard |
| 4.08173 | 0.0684121 | standard |
| 4.12376 | 0.038261 | standard |
| 4.23024 | 0.0119921 | standard |
| 7.35743 | 1.0 | standard |
| 3.56748 | 0.0331225 | standard |
| 3.65708 | 0.0877571 | standard |
| 3.74034 | 0.197745 | standard |
| 3.86112 | 0.136887 | standard |
| 3.95332 | 0.0966286 | standard |
| 3.97989 | 0.122872 | standard |
| 4.06393 | 0.0798252 | standard |
| 4.10281 | 0.0454472 | standard |
| 4.1869 | 0.0221563 | standard |
| 7.17181 | 0.00735213 | standard |
| 7.35749 | 1.00001 | standard |
| 7.54713 | 0.00730213 | standard |
| 3.58073 | 0.0369511 | standard |
| 3.66184 | 0.096296 | standard |
| 3.74096 | 0.176023 | standard |
| 3.86037 | 0.13473 | standard |
| 3.94337 | 0.0877915 | standard |
| 3.98439 | 0.12146 | standard |
| 4.05966 | 0.0843586 | standard |
| 4.09617 | 0.0493232 | standard |
| 4.17166 | 0.026958 | standard |
| 7.19046 | 0.00811213 | standard |
| 7.35752 | 1.0 | standard |
| 7.52868 | 0.00800013 | standard |
| 3.59113 | 0.040922 | standard |
| 3.66515 | 0.103787 | standard |
| 3.73525 | 0.141545 | standard |
| 3.7559 | 0.103151 | standard |
| 3.85976 | 0.134516 | standard |
| 3.93556 | 0.086317 | standard |
| 3.98875 | 0.122283 | standard |
| 4.05688 | 0.088782 | standard |
| 4.09103 | 0.053415 | standard |
| 4.15948 | 0.031649 | standard |
| 7.20543 | 0.00890312 | standard |
| 7.35755 | 1.0 | standard |
| 7.5143 | 0.0103341 | standard |
| 3.6359 | 0.103661 | standard |
| 3.67479 | 0.206915 | standard |
| 3.71044 | 0.189855 | standard |
| 3.80201 | 0.139206 | standard |
| 3.84268 | 0.0932372 | standard |
| 3.856 | 0.20832 | standard |
| 3.89612 | 0.146151 | standard |
| 4.01685 | 0.188101 | standard |
| 4.05139 | 0.16508 | standard |
| 4.0707 | 0.121597 | standard |
| 4.10539 | 0.0953864 | standard |
| 7.2719 | 0.0364766 | standard |
| 7.27814 | 0.0359972 | standard |
| 7.28848 | 0.0400822 | standard |
| 7.33336 | 0.247049 | standard |
| 7.35449 | 1.00001 | standard |
| 7.36382 | 0.816387 | standard |
| 7.38711 | 0.240674 | standard |
| 7.43376 | 0.0521759 | standard |
| 3.64997 | 0.164603 | standard |
| 3.6761 | 0.294958 | standard |
| 3.70003 | 0.244489 | standard |
| 3.81808 | 0.196382 | standard |
| 3.8453 | 0.16177 | standard |
| 3.85431 | 0.272643 | standard |
| 3.88134 | 0.204297 | standard |
| 4.02895 | 0.24419 | standard |
| 4.05208 | 0.229694 | standard |
| 4.06519 | 0.185799 | standard |
| 4.08834 | 0.156693 | standard |
| 7.29197 | 0.081521 | standard |
| 7.32877 | 0.359328 | standard |
| 7.35257 | 1.0 | standard |
| 7.36933 | 0.665533 | standard |
| 7.39412 | 0.303909 | standard |
| 7.42027 | 0.109534 | standard |
| 3.65681 | 0.195254 | standard |
| 3.67646 | 0.32956 | standard |
| 3.69438 | 0.26203 | standard |
| 3.82611 | 0.221007 | standard |
| 3.84659 | 0.199387 | standard |
| 3.85343 | 0.290826 | standard |
| 3.87381 | 0.228335 | standard |
| 4.0355 | 0.261949 | standard |
| 4.05277 | 0.252896 | standard |
| 4.06273 | 0.217285 | standard |
| 4.08011 | 0.188195 | standard |
| 7.30035 | 0.119145 | standard |
| 7.31981 | 0.293501 | standard |
| 7.33173 | 0.492637 | standard |
| 7.33905 | 0.447696 | standard |
| 7.35107 | 1.00001 | standard |
| 7.37346 | 0.590732 | standard |
| 7.39215 | 0.438291 | standard |
| 7.3944 | 0.441916 | standard |
| 7.4122 | 0.162214 | standard |
| 3.66087 | 0.213227 | standard |
| 3.67661 | 0.344868 | standard |
| 3.691 | 0.27036 | standard |
| 3.83097 | 0.234885 | standard |
| 3.84734 | 0.222158 | standard |
| 3.85284 | 0.300048 | standard |
| 3.86915 | 0.240881 | standard |
| 4.03956 | 0.270425 | standard |
| 4.05336 | 0.264984 | standard |
| 4.06135 | 0.235254 | standard |
| 4.07525 | 0.207433 | standard |
| 7.30515 | 0.147083 | standard |
| 7.32096 | 0.336477 | standard |
| 7.33579 | 0.680467 | standard |
| 7.34976 | 1.00017 | standard |
| 7.37672 | 0.57026 | standard |
| 7.39299 | 0.54846 | standard |
| 7.40752 | 0.198254 | standard |
| 3.66355 | 0.229901 | standard |
| 3.6767 | 0.361829 | standard |
| 3.68863 | 0.280834 | standard |
| 3.83424 | 0.248704 | standard |
| 3.84781 | 0.2416 | standard |
| 3.85245 | 0.311213 | standard |
| 3.86607 | 0.254206 | standard |
| 4.04224 | 0.280613 | standard |
| 4.05385 | 0.278193 | standard |
| 4.06046 | 0.247446 | standard |
| 4.07208 | 0.224638 | standard |
| 7.30831 | 0.170465 | standard |
| 7.32158 | 0.379345 | standard |
| 7.33522 | 0.902581 | standard |
| 7.34881 | 1.0 | standard |
| 7.37849 | 0.574323 | standard |
| 7.39196 | 0.630793 | standard |
| 7.4045 | 0.23234 | standard |
| 3.66543 | 0.246594 | standard |
| 3.67667 | 0.38063 | standard |
| 3.68694 | 0.282827 | standard |
| 3.83652 | 0.258439 | standard |
| 3.84819 | 0.255951 | standard |
| 3.85215 | 0.318435 | standard |
| 3.86379 | 0.263168 | standard |
| 4.04422 | 0.282418 | standard |
| 4.05415 | 0.292071 | standard |
| 4.05987 | 0.259433 | standard |
| 4.0698 | 0.241427 | standard |
| 7.31048 | 0.188244 | standard |
| 7.32201 | 0.416304 | standard |
| 7.33383 | 0.538084 | standard |
| 7.33654 | 0.684316 | standard |
| 7.3481 | 1.00002 | standard |
| 7.37997 | 0.563162 | standard |
| 7.39132 | 0.689313 | standard |
| 7.40238 | 0.258125 | standard |
| 3.66612 | 0.251728 | standard |
| 3.6767 | 0.384975 | standard |
| 3.68625 | 0.286384 | standard |
| 3.83742 | 0.26285 | standard |
| 3.84839 | 0.26277 | standard |
| 3.85206 | 0.322229 | standard |
| 3.8629 | 0.26746 | standard |
| 4.04511 | 0.285936 | standard |
| 4.05435 | 0.296109 | standard |
| 4.05967 | 0.265019 | standard |
| 4.06891 | 0.246897 | standard |
| 7.31137 | 0.194901 | standard |
| 7.32214 | 0.430918 | standard |
| 7.33297 | 0.448052 | standard |
| 7.3371 | 0.675579 | standard |
| 7.34781 | 1.00002 | standard |
| 7.3805 | 0.561863 | standard |
| 7.39112 | 0.714521 | standard |
| 7.40147 | 0.269804 | standard |
| 3.66682 | 0.256002 | standard |
| 3.67671 | 0.389075 | standard |
| 3.68565 | 0.288998 | standard |
| 3.83821 | 0.266386 | standard |
| 3.84848 | 0.26914 | standard |
| 3.85186 | 0.325486 | standard |
| 3.86211 | 0.270685 | standard |
| 4.04581 | 0.288477 | standard |
| 4.05444 | 0.298845 | standard |
| 4.05947 | 0.2692 | standard |
| 4.06811 | 0.251299 | standard |
| 7.31211 | 0.201889 | standard |
| 7.32223 | 0.439404 | standard |
| 7.33234 | 0.411128 | standard |
| 7.33756 | 0.685235 | standard |
| 7.34754 | 1.00022 | standard |
| 7.38104 | 0.561863 | standard |
| 7.39096 | 0.72721 | standard |
| 7.40081 | 0.284395 | standard |
| 3.66791 | 0.263667 | standard |
| 3.67663 | 0.399344 | standard |
| 3.68466 | 0.292223 | standard |
| 3.8396 | 0.272728 | standard |
| 3.84867 | 0.276888 | standard |
| 3.85176 | 0.328708 | standard |
| 3.86082 | 0.27669 | standard |
| 4.047 | 0.291766 | standard |
| 4.05464 | 0.304291 | standard |
| 4.05908 | 0.276001 | standard |
| 4.06683 | 0.259017 | standard |
| 7.3134 | 0.214704 | standard |
| 7.32239 | 0.46656 | standard |
| 7.33139 | 0.381106 | standard |
| 7.33826 | 0.709115 | standard |
| 7.34707 | 1.00103 | standard |
| 7.38193 | 0.551742 | standard |
| 7.39076 | 0.764113 | standard |
| 7.3995 | 0.304158 | standard |
| 3.66831 | 0.266818 | standard |
| 3.67663 | 0.404602 | standard |
| 3.68416 | 0.293258 | standard |
| 3.84009 | 0.274161 | standard |
| 3.84877 | 0.280314 | standard |
| 3.85167 | 0.329673 | standard |
| 3.86022 | 0.278091 | standard |
| 4.04749 | 0.292485 | standard |
| 4.05474 | 0.304966 | standard |
| 4.05898 | 0.277945 | standard |
| 4.06633 | 0.262432 | standard |
| 7.3139 | 0.218403 | standard |
| 7.32246 | 0.47331 | standard |
| 7.33096 | 0.373891 | standard |
| 7.33845 | 0.70693 | standard |
| 7.34687 | 1.00109 | standard |
| 7.38227 | 0.55604 | standard |
| 7.39072 | 0.779274 | standard |
| 7.39901 | 0.312422 | standard |
| 3.6687 | 0.270991 | standard |
| 3.67668 | 0.40263 | standard |
| 3.68387 | 0.29626 | standard |
| 3.84069 | 0.277996 | standard |
| 3.84886 | 0.286478 | standard |
| 3.85157 | 0.333801 | standard |
| 3.85973 | 0.281633 | standard |
| 4.04789 | 0.295532 | standard |
| 4.05484 | 0.309524 | standard |
| 4.05888 | 0.282314 | standard |
| 4.06583 | 0.266726 | standard |
| 7.31439 | 0.223734 | standard |
| 7.32253 | 0.493512 | standard |
| 7.33066 | 0.370254 | standard |
| 7.33876 | 0.726006 | standard |
| 7.34676 | 1.00047 | standard |
| 7.38265 | 0.548669 | standard |
| 7.39062 | 0.789241 | standard |
| 7.39863 | 0.318658 | standard |
| 3.66949 | 0.276858 | standard |
| 3.67655 | 0.420951 | standard |
| 3.68317 | 0.299966 | standard |
| 3.84148 | 0.282634 | standard |
| 3.84896 | 0.292014 | standard |
| 3.85147 | 0.336085 | standard |
| 3.85893 | 0.286009 | standard |
| 4.04868 | 0.299079 | standard |
| 4.05504 | 0.313617 | standard |
| 4.05869 | 0.288559 | standard |
| 4.06494 | 0.27262 | standard |
| 7.31519 | 0.229554 | standard |
| 7.32262 | 0.504811 | standard |
| 7.32999 | 0.364369 | standard |
| 7.33914 | 0.735898 | standard |
| 7.34641 | 1.00014 | standard |
| 7.38327 | 0.552243 | standard |
| 7.39052 | 0.808842 | standard |
| 7.39782 | 0.335626 | standard |
| 3.67059 | 0.284937 | standard |
| 3.67618 | 0.409313 | standard |
| 3.67662 | 0.417428 | standard |
| 3.68218 | 0.304901 | standard |
| 3.84287 | 0.289423 | standard |
| 3.84915 | 0.302302 | standard |
| 3.85128 | 0.340567 | standard |
| 3.85755 | 0.292365 | standard |
| 4.04987 | 0.303938 | standard |
| 4.05523 | 0.319169 | standard |
| 4.05829 | 0.297331 | standard |
| 4.06365 | 0.280785 | standard |
| 7.31645 | 0.244218 | standard |
| 7.32272 | 0.525142 | standard |
| 7.32899 | 0.353277 | standard |
| 7.33984 | 0.784046 | standard |
| 7.34595 | 1.00026 | standard |
| 7.38421 | 0.550161 | standard |
| 7.3904 | 0.841387 | standard |
| 7.39653 | 0.357171 | standard |