Indole-3-pyruvic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.08575 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) | |
| Note 1 | 20,21 mssing? | |
| Note 2 | 22? either 6.9408 or 7.9367 (both attached to C) | |
| Note 3 | 4.8955 ? |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| indole-3-pyruvic acid | Solute | Saturated1 |
| methanol | Solvent | 100% |
| TMS | Reference | 10mM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 22 | 20 | 21 | |
|---|---|---|---|---|---|---|---|
| 16 | 7.09 | 7.102 | 1.4 | 8.004 | 0 | 0 | 0 |
| 17 | 0 | 7.142 | 8.2 | 1.4 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.375 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.688 | 0.5 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 6.941 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 4.6 | -12.4 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 4.6 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.455041 | standard |
| 7.06819 | 0.0548194 | standard |
| 7.0715 | 0.058898 | standard |
| 7.08645 | 0.132784 | standard |
| 7.08928 | 0.138704 | standard |
| 7.10507 | 0.115868 | standard |
| 7.10889 | 0.111643 | standard |
| 7.12206 | 0.100769 | standard |
| 7.12588 | 0.107071 | standard |
| 7.14234 | 0.142851 | standard |
| 7.14534 | 0.133373 | standard |
| 7.15992 | 0.0670801 | standard |
| 7.16337 | 0.0618284 | standard |
| 7.36368 | 0.166341 | standard |
| 7.3673 | 0.164497 | standard |
| 7.38366 | 0.14133 | standard |
| 7.38729 | 0.140718 | standard |
| 7.67732 | 0.151387 | standard |
| 7.68055 | 0.152066 | standard |
| 7.69678 | 0.143048 | standard |
| 7.70001 | 0.142015 | standard |
| -0.981208 | 6.125e-06 | standard |
| 4.60006 | 1.0 | standard |
| 6.94267 | 0.521809 | standard |
| 7.05027 | 0.178994 | standard |
| 7.10218 | 0.15307 | standard |
| 7.13602 | 0.204108 | standard |
| 7.20793 | 0.452808 | standard |
| 7.29434 | 0.350204 | standard |
| 7.36631 | 0.120722 | standard |
| 7.41015 | 0.0766271 | standard |
| 7.45846 | 0.0732721 | standard |
| 7.59112 | 0.176101 | standard |
| 7.67692 | 0.122224 | standard |
| 7.72676 | 0.0859761 | standard |
| 7.8192 | 0.0831422 | standard |
| -0.985077 | 3.125e-06 | standard |
| 4.60006 | 1.0 | standard |
| 6.94108 | 0.478475 | standard |
| 7.02221 | 0.177597 | standard |
| 7.06743 | 0.153327 | standard |
| 7.10486 | 0.171388 | standard |
| 7.14313 | 0.194705 | standard |
| 7.18293 | 0.315854 | standard |
| 7.25681 | 0.111983 | standard |
| 7.31308 | 0.235547 | standard |
| 7.35646 | 0.106608 | standard |
| 7.39649 | 0.100319 | standard |
| 7.42912 | 0.0632841 | standard |
| 7.47716 | 0.066334 | standard |
| 7.54177 | 0.0266691 | standard |
| 7.61897 | 0.157726 | standard |
| 7.6723 | 0.0982551 | standard |
| 7.69224 | 0.105952 | standard |
| 7.72537 | 0.0769402 | standard |
| 7.77318 | 0.0985327 | standard |
| -0.63723 | 1.125e-06 | standard |
| 4.60006 | 1.0 | standard |
| 6.94087 | 0.464851 | standard |
| 6.98618 | 0.054793 | standard |
| 7.04895 | 0.169155 | standard |
| 7.07478 | 0.151702 | standard |
| 7.10697 | 0.21206 | standard |
| 7.14643 | 0.205138 | standard |
| 7.16092 | 0.253701 | standard |
| 7.17316 | 0.244915 | standard |
| 7.22972 | 0.0691827 | standard |
| 7.26145 | 0.0449241 | standard |
| 7.29149 | 0.053756 | standard |
| 7.32563 | 0.206128 | standard |
| 7.35513 | 0.105992 | standard |
| 7.38582 | 0.094729 | standard |
| 7.41561 | 0.066217 | standard |
| 7.44719 | 0.0791281 | standard |
| 7.56855 | 0.0149991 | standard |
| 7.63471 | 0.151452 | standard |
| 7.66727 | 0.0906601 | standard |
| 7.69195 | 0.114098 | standard |
| 7.71934 | 0.0764111 | standard |
| 7.75085 | 0.106325 | standard |
| -0.702197 | 1.125e-06 | standard |
| 4.60006 | 1.0 | standard |
| 6.94084 | 0.462458 | standard |
| 7 | 0.0446323 | standard |
| 7.0603 | 0.159819 | standard |
| 7.07689 | 0.157183 | standard |
| 7.10876 | 0.227545 | standard |
| 7.15378 | 0.248507 | standard |
| 7.16949 | 0.221269 | standard |
| 7.22073 | 0.0645633 | standard |
| 7.24729 | 0.0328504 | standard |
| 7.26782 | 0.0248913 | standard |
| 7.29908 | 0.0462652 | standard |
| 7.3302 | 0.198359 | standard |
| 7.35528 | 0.106677 | standard |
| 7.37879 | 0.0863942 | standard |
| 7.3887 | 0.0810111 | standard |
| 7.41121 | 0.068482 | standard |
| 7.43786 | 0.0850293 | standard |
| 7.57689 | 0.0122881 | standard |
| 7.64021 | 0.148663 | standard |
| 7.66759 | 0.090881 | standard |
| 7.69119 | 0.106208 | standard |
| 7.7169 | 0.077396 | standard |
| 7.74355 | 0.109196 | standard |
| -0.765776 | 1.125e-06 | standard |
| 4.60006 | 1.0 | standard |
| 6.94085 | 0.460838 | standard |
| 6.98593 | 0.0341052 | standard |
| 7.00981 | 0.0414553 | standard |
| 7.05938 | 0.141852 | standard |
| 7.07143 | 0.165484 | standard |
| 7.07799 | 0.17001 | standard |
| 7.11005 | 0.237572 | standard |
| 7.14791 | 0.264812 | standard |
| 7.16625 | 0.204322 | standard |
| 7.21337 | 0.0620247 | standard |
| 7.23591 | 0.0320301 | standard |
| 7.27486 | 0.0184154 | standard |
| 7.30504 | 0.0414832 | standard |
| 7.33397 | 0.193061 | standard |
| 7.35573 | 0.107387 | standard |
| 7.37448 | 0.0844912 | standard |
| 7.39016 | 0.075582 | standard |
| 7.40772 | 0.071114 | standard |
| 7.43064 | 0.090597 | standard |
| 7.58348 | 0.01033 | standard |
| 7.64476 | 0.147553 | standard |
| 7.66821 | 0.0920102 | standard |
| 7.68877 | 0.0929284 | standard |
| 7.71476 | 0.0790229 | standard |
| 7.73775 | 0.11141 | standard |
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.458688 | standard |
| 7.04333 | 0.0359792 | standard |
| 7.05162 | 0.0463191 | standard |
| 7.07839 | 0.123951 | standard |
| 7.08731 | 0.136533 | standard |
| 7.1042 | 0.130639 | standard |
| 7.11428 | 0.218555 | standard |
| 7.12452 | 0.156308 | standard |
| 7.14279 | 0.141336 | standard |
| 7.15164 | 0.144325 | standard |
| 7.17833 | 0.0598767 | standard |
| 7.18686 | 0.0463162 | standard |
| 7.30121 | 0.00408804 | standard |
| 7.32671 | 0.0126692 | standard |
| 7.35301 | 0.171778 | standard |
| 7.36253 | 0.137798 | standard |
| 7.39086 | 0.109032 | standard |
| 7.4007 | 0.119845 | standard |
| 7.42632 | 0.00761112 | standard |
| 7.64066 | 0.0100584 | standard |
| 7.66609 | 0.14242 | standard |
| 7.67592 | 0.126248 | standard |
| 7.70234 | 0.11532 | standard |
| 7.71226 | 0.126147 | standard |
| 7.73732 | 0.008713 | standard |
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.456764 | standard |
| 7.06012 | 0.0472646 | standard |
| 7.06496 | 0.0534973 | standard |
| 7.08397 | 0.13189 | standard |
| 7.08884 | 0.133858 | standard |
| 7.10877 | 0.138283 | standard |
| 7.11509 | 0.202734 | standard |
| 7.12168 | 0.128771 | standard |
| 7.14248 | 0.137123 | standard |
| 7.14729 | 0.137849 | standard |
| 7.16607 | 0.0637796 | standard |
| 7.17103 | 0.0559059 | standard |
| 7.32929 | 0.00404613 | standard |
| 7.36002 | 0.167956 | standard |
| 7.36535 | 0.15981 | standard |
| 7.38628 | 0.133907 | standard |
| 7.39163 | 0.133794 | standard |
| 7.67356 | 0.147996 | standard |
| 7.67856 | 0.146311 | standard |
| 7.69905 | 0.136433 | standard |
| 7.70397 | 0.135768 | standard |
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.455068 | standard |
| 7.06819 | 0.0548202 | standard |
| 7.0715 | 0.058901 | standard |
| 7.08645 | 0.132805 | standard |
| 7.08928 | 0.138724 | standard |
| 7.10507 | 0.115894 | standard |
| 7.10889 | 0.111667 | standard |
| 7.12206 | 0.100789 | standard |
| 7.12588 | 0.107094 | standard |
| 7.14234 | 0.142873 | standard |
| 7.14534 | 0.133399 | standard |
| 7.15992 | 0.0670861 | standard |
| 7.16337 | 0.0618321 | standard |
| 7.36368 | 0.166362 | standard |
| 7.3673 | 0.164517 | standard |
| 7.38366 | 0.141341 | standard |
| 7.38729 | 0.140728 | standard |
| 7.67732 | 0.151413 | standard |
| 7.68055 | 0.152093 | standard |
| 7.69678 | 0.14307 | standard |
| 7.70001 | 0.142037 | standard |
| 4.60006 | 1.0 | standard |
| 6.94085 | 0.45816 | standard |
| 7.07279 | 0.0603904 | standard |
| 7.07539 | 0.0635917 | standard |
| 7.08942 | 0.143248 | standard |
| 7.10257 | 0.106935 | standard |
| 7.10543 | 0.102824 | standard |
| 7.12582 | 0.0957745 | standard |
| 7.12867 | 0.100589 | standard |
| 7.14226 | 0.148364 | standard |
| 7.15624 | 0.0696719 | standard |
| 7.15884 | 0.0658868 | standard |
| 7.36584 | 0.16536 | standard |
| 7.36863 | 0.164955 | standard |
| 7.38206 | 0.145966 | standard |
| 7.38473 | 0.145781 | standard |
| 7.67961 | 0.151208 | standard |
| 7.68183 | 0.151039 | standard |
| 7.69527 | 0.146656 | standard |
| 7.69766 | 0.145741 | standard |
| 4.60006 | 1.0 | standard |
| 6.94085 | 0.461151 | standard |
| 7.07583 | 0.0634475 | standard |
| 7.07799 | 0.0661283 | standard |
| 7.08962 | 0.148066 | standard |
| 7.10079 | 0.103619 | standard |
| 7.10295 | 0.100487 | standard |
| 7.12837 | 0.0933195 | standard |
| 7.13067 | 0.0970253 | standard |
| 7.14211 | 0.151158 | standard |
| 7.15374 | 0.0712377 | standard |
| 7.15591 | 0.0681543 | standard |
| 7.36742 | 0.167405 | standard |
| 7.36952 | 0.167307 | standard |
| 7.3809 | 0.14887 | standard |
| 7.38306 | 0.148423 | standard |
| 7.68115 | 0.151032 | standard |
| 7.68288 | 0.153817 | standard |
| 7.69426 | 0.150624 | standard |
| 7.69599 | 0.14783 | standard |
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.459594 | standard |
| 7.07799 | 0.0668119 | standard |
| 7.07979 | 0.0691042 | standard |
| 7.08973 | 0.151188 | standard |
| 7.09938 | 0.0998438 | standard |
| 7.10118 | 0.0972781 | standard |
| 7.13026 | 0.0929718 | standard |
| 7.13205 | 0.0957763 | standard |
| 7.14199 | 0.152882 | standard |
| 7.15205 | 0.0727432 | standard |
| 7.15385 | 0.0702424 | standard |
| 7.36849 | 0.166202 | standard |
| 7.37029 | 0.166488 | standard |
| 7.38009 | 0.151304 | standard |
| 7.38189 | 0.150775 | standard |
| 7.68215 | 0.152073 | standard |
| 7.6836 | 0.152758 | standard |
| 7.6935 | 0.151491 | standard |
| 7.69486 | 0.149799 | standard |
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.454153 | standard |
| 7.07876 | 0.067238 | standard |
| 7.0805 | 0.0694244 | standard |
| 7.08971 | 0.152563 | standard |
| 7.09889 | 0.0994401 | standard |
| 7.10049 | 0.0971533 | standard |
| 7.13105 | 0.0931235 | standard |
| 7.13265 | 0.0956178 | standard |
| 7.14195 | 0.153695 | standard |
| 7.15136 | 0.0739911 | standard |
| 7.15295 | 0.0717187 | standard |
| 7.36887 | 0.164624 | standard |
| 7.3706 | 0.165002 | standard |
| 7.37974 | 0.151899 | standard |
| 7.3814 | 0.151612 | standard |
| 7.68255 | 0.153727 | standard |
| 7.68388 | 0.151869 | standard |
| 7.69314 | 0.152592 | standard |
| 7.69449 | 0.150639 | standard |
| 4.60006 | 1.0 | standard |
| 6.94085 | 0.461091 | standard |
| 7.07956 | 0.0689813 | standard |
| 7.08108 | 0.0709601 | standard |
| 7.0899 | 0.151309 | standard |
| 7.09838 | 0.0979496 | standard |
| 7.09991 | 0.0958177 | standard |
| 7.13161 | 0.0904091 | standard |
| 7.13327 | 0.0928721 | standard |
| 7.14192 | 0.157057 | standard |
| 7.15075 | 0.0741834 | standard |
| 7.15227 | 0.0720533 | standard |
| 7.36927 | 0.166431 | standard |
| 7.3708 | 0.166815 | standard |
| 7.37949 | 0.153381 | standard |
| 7.38101 | 0.152823 | standard |
| 7.68296 | 0.153654 | standard |
| 7.68417 | 0.154311 | standard |
| 7.69285 | 0.153136 | standard |
| 7.69407 | 0.149761 | standard |
| 4.60006 | 1.0 | standard |
| 6.94085 | 0.451736 | standard |
| 7.08074 | 0.0702801 | standard |
| 7.08209 | 0.072059 | standard |
| 7.08988 | 0.155257 | standard |
| 7.09748 | 0.0961422 | standard |
| 7.09883 | 0.0942196 | standard |
| 7.13269 | 0.0890341 | standard |
| 7.13417 | 0.0912195 | standard |
| 7.14189 | 0.157896 | standard |
| 7.14963 | 0.0737132 | standard |
| 7.15112 | 0.0716296 | standard |
| 7.36985 | 0.164059 | standard |
| 7.37126 | 0.16411 | standard |
| 7.37898 | 0.154209 | standard |
| 7.38033 | 0.153609 | standard |
| 7.68355 | 0.154182 | standard |
| 7.68467 | 0.154873 | standard |
| 7.69235 | 0.153571 | standard |
| 7.69349 | 0.14978 | standard |
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.461818 | standard |
| 7.08133 | 0.0711704 | standard |
| 7.08259 | 0.0728937 | standard |
| 7.08989 | 0.155768 | standard |
| 7.09706 | 0.0937745 | standard |
| 7.09845 | 0.0918328 | standard |
| 7.1332 | 0.0906798 | standard |
| 7.13446 | 0.0925761 | standard |
| 7.1419 | 0.156931 | standard |
| 7.14925 | 0.0756529 | standard |
| 7.15051 | 0.0738191 | standard |
| 7.37015 | 0.166 | standard |
| 7.37141 | 0.166483 | standard |
| 7.37878 | 0.155088 | standard |
| 7.38003 | 0.154487 | standard |
| 7.68388 | 0.149865 | standard |
| 7.68487 | 0.15369 | standard |
| 7.69217 | 0.153692 | standard |
| 7.69316 | 0.149866 | standard |
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.458036 | standard |
| 7.0817 | 0.0704225 | standard |
| 7.083 | 0.0721864 | standard |
| 7.08991 | 0.158146 | standard |
| 7.09677 | 0.0934573 | standard |
| 7.09806 | 0.0916257 | standard |
| 7.13358 | 0.0886699 | standard |
| 7.13487 | 0.0905985 | standard |
| 7.14185 | 0.1603 | standard |
| 7.14884 | 0.0747763 | standard |
| 7.15013 | 0.0729076 | standard |
| 7.37045 | 0.166783 | standard |
| 7.3716 | 0.16729 | standard |
| 7.37858 | 0.156389 | standard |
| 7.37973 | 0.155778 | standard |
| 7.68405 | 0.152113 | standard |
| 7.68501 | 0.150822 | standard |
| 7.69203 | 0.150824 | standard |
| 7.69299 | 0.152113 | standard |
| 4.60006 | 1.0 | standard |
| 6.9408 | 0.450102 | standard |
| 7.0825 | 0.0724747 | standard |
| 7.08359 | 0.0740352 | standard |
| 7.08992 | 0.156288 | standard |
| 7.09616 | 0.0915331 | standard |
| 7.09738 | 0.0897884 | standard |
| 7.13437 | 0.0893454 | standard |
| 7.13546 | 0.0910167 | standard |
| 7.14185 | 0.159148 | standard |
| 7.14824 | 0.0764191 | standard |
| 7.14933 | 0.074781 | standard |
| 7.37083 | 0.165047 | standard |
| 7.37192 | 0.165606 | standard |
| 7.37827 | 0.155758 | standard |
| 7.37935 | 0.155111 | standard |
| 7.68445 | 0.154828 | standard |
| 7.68536 | 0.155514 | standard |
| 7.69168 | 0.155515 | standard |
| 7.69259 | 0.154829 | standard |
| 4.60006 | 1.0 | standard |
| 6.94085 | 0.454956 | standard |
| 7.08378 | 0.0738978 | standard |
| 7.08469 | 0.0753512 | standard |
| 7.08998 | 0.152226 | standard |
| 7.09537 | 0.0919066 | standard |
| 7.09629 | 0.0904542 | standard |
| 7.13545 | 0.089253 | standard |
| 7.13637 | 0.090724 | standard |
| 7.1418 | 0.159747 | standard |
| 7.14724 | 0.0762586 | standard |
| 7.14816 | 0.0748 | standard |
| 7.37152 | 0.165084 | standard |
| 7.37237 | 0.164985 | standard |
| 7.37776 | 0.158749 | standard |
| 7.37867 | 0.158029 | standard |
| 7.68505 | 0.151476 | standard |
| 7.68581 | 0.153929 | standard |
| 7.69121 | 0.154147 | standard |
| 7.69187 | 0.153561 | standard |