Kynurenic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01090 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) | |
| Note 1 | 16,18?15,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Kynurenic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 16 | 15 | 17 | 18 | 19 | |
|---|---|---|---|---|---|
| 16 | 7.36 | 7.007 | 1.195 | 8.117 | 0 |
| 15 | 0 | 7.641 | 9.217 | 1.638 | 0 |
| 17 | 0 | 0 | 7.558 | 0.1 | 0 |
| 18 | 0 | 0 | 0 | 7.933 | 0 |
| 19 | 0 | 0 | 0 | 0 | 6.676 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.67603 | 1.0 | standard |
| 7.34426 | 0.174415 | standard |
| 7.34561 | 0.17671 | standard |
| 7.35991 | 0.356681 | standard |
| 7.37424 | 0.204134 | standard |
| 7.3756 | 0.201955 | standard |
| 7.54873 | 0.291128 | standard |
| 7.56577 | 0.441692 | standard |
| 7.56702 | 0.437503 | standard |
| 7.62467 | 0.217263 | standard |
| 7.62734 | 0.220035 | standard |
| 7.63873 | 0.221947 | standard |
| 7.64187 | 0.2819 | standard |
| 7.65694 | 0.132734 | standard |
| 7.65963 | 0.130079 | standard |
| 7.92373 | 0.339658 | standard |
| 7.9263 | 0.341463 | standard |
| 7.93991 | 0.322147 | standard |
| 7.94255 | 0.319286 | standard |
| -0.997673 | 4.4125e-05 | standard |
| 6.67603 | 0.906079 | standard |
| 7.11788 | 0.059908 | standard |
| 7.2399 | 0.118811 | standard |
| 7.33606 | 0.18867 | standard |
| 7.57079 | 1.0 | standard |
| 7.62993 | 0.566784 | standard |
| 7.83251 | 0.303809 | standard |
| 7.87385 | 0.360759 | standard |
| 7.99585 | 0.140026 | standard |
| 8.04514 | 0.193677 | standard |
| -0.984779 | 2.1125e-05 | standard |
| 6.67603 | 0.9765 | standard |
| 7.20666 | 0.080809 | standard |
| 7.2584 | 0.111856 | standard |
| 7.29442 | 0.142721 | standard |
| 7.34263 | 0.234613 | standard |
| 7.37607 | 0.164427 | standard |
| 7.4267 | 0.214351 | standard |
| 7.47164 | 0.429067 | standard |
| 7.56934 | 1.0 | standard |
| 7.64977 | 0.304195 | standard |
| 7.8789 | 0.419344 | standard |
| 7.99806 | 0.243663 | standard |
| -0.961173 | 1.2125e-05 | standard |
| 6.67603 | 1.0 | standard |
| 7.24838 | 0.094624 | standard |
| 7.28157 | 0.118415 | standard |
| 7.31872 | 0.159877 | standard |
| 7.34914 | 0.271709 | standard |
| 7.37465 | 0.179558 | standard |
| 7.41866 | 0.207496 | standard |
| 7.44896 | 0.289991 | standard |
| 7.48896 | 0.16302 | standard |
| 7.57408 | 0.92639 | standard |
| 7.59336 | 0.778253 | standard |
| 7.64556 | 0.278954 | standard |
| 7.66244 | 0.23648 | standard |
| 7.76157 | 0.0575713 | standard |
| 7.77737 | 0.058175 | standard |
| 7.88741 | 0.408987 | standard |
| 7.97954 | 0.279618 | standard |
| 7.99291 | 0.269531 | standard |
| -0.997475 | 1.0125e-05 | standard |
| 6.67603 | 1.0 | standard |
| 7.26184 | 0.100847 | standard |
| 7.28934 | 0.121009 | standard |
| 7.32618 | 0.166724 | standard |
| 7.35138 | 0.280884 | standard |
| 7.37292 | 0.184145 | standard |
| 7.41518 | 0.205134 | standard |
| 7.44036 | 0.265391 | standard |
| 7.49755 | 0.149888 | standard |
| 7.57611 | 0.846959 | standard |
| 7.59518 | 0.816005 | standard |
| 7.64388 | 0.270467 | standard |
| 7.65859 | 0.23931 | standard |
| 7.74673 | 0.056347 | standard |
| 7.76074 | 0.058205 | standard |
| 7.89033 | 0.401102 | standard |
| 7.97409 | 0.28708 | standard |
| 7.9864 | 0.276217 | standard |
| -0.975852 | 8.125e-06 | standard |
| 6.67603 | 1.0 | standard |
| 7.27243 | 0.106334 | standard |
| 7.29561 | 0.12373 | standard |
| 7.33184 | 0.173305 | standard |
| 7.35307 | 0.287847 | standard |
| 7.37121 | 0.189091 | standard |
| 7.41197 | 0.204035 | standard |
| 7.43334 | 0.25026 | standard |
| 7.50411 | 0.148415 | standard |
| 7.57648 | 0.75626 | standard |
| 7.59456 | 0.81605 | standard |
| 7.6426 | 0.264183 | standard |
| 7.65563 | 0.24102 | standard |
| 7.73503 | 0.059459 | standard |
| 7.74754 | 0.061114 | standard |
| 7.89312 | 0.394138 | standard |
| 7.96976 | 0.292136 | standard |
| 7.98121 | 0.28088 | standard |
| -0.79821 | 2.125e-06 | standard |
| 6.67603 | 1.0 | standard |
| 7.31854 | 0.142427 | standard |
| 7.32532 | 0.149578 | standard |
| 7.35843 | 0.330365 | standard |
| 7.39188 | 0.203155 | standard |
| 7.39836 | 0.209504 | standard |
| 7.53289 | 0.194104 | standard |
| 7.57185 | 0.518167 | standard |
| 7.57819 | 0.473751 | standard |
| 7.60555 | 0.310138 | standard |
| 7.61161 | 0.312353 | standard |
| 7.63837 | 0.236882 | standard |
| 7.64539 | 0.251307 | standard |
| 7.68431 | 0.0918114 | standard |
| 7.69068 | 0.0926033 | standard |
| 7.91063 | 0.359543 | standard |
| 7.91638 | 0.351727 | standard |
| 7.95077 | 0.312779 | standard |
| 7.957 | 0.304591 | standard |
| -0.587736 | 1.125e-06 | standard |
| 6.67603 | 1.0 | standard |
| 7.33315 | 0.161076 | standard |
| 7.33626 | 0.165327 | standard |
| 7.35937 | 0.347209 | standard |
| 7.38272 | 0.204427 | standard |
| 7.38585 | 0.206055 | standard |
| 7.53918 | 0.228735 | standard |
| 7.54185 | 0.241131 | standard |
| 7.56916 | 0.478901 | standard |
| 7.57213 | 0.457916 | standard |
| 7.61538 | 0.251756 | standard |
| 7.61969 | 0.255542 | standard |
| 7.63822 | 0.231069 | standard |
| 7.64315 | 0.265888 | standard |
| 7.66864 | 0.112889 | standard |
| 7.67297 | 0.110679 | standard |
| 7.91776 | 0.346628 | standard |
| 7.92192 | 0.343427 | standard |
| 7.9447 | 0.318975 | standard |
| 7.94895 | 0.315913 | standard |
| 6.67603 | 1.0 | standard |
| 7.34023 | 0.17033 | standard |
| 7.34205 | 0.173097 | standard |
| 7.35978 | 0.352076 | standard |
| 7.37755 | 0.203262 | standard |
| 7.37941 | 0.202474 | standard |
| 7.54625 | 0.269757 | standard |
| 7.5672 | 0.45562 | standard |
| 7.56886 | 0.446244 | standard |
| 7.62108 | 0.230934 | standard |
| 7.62439 | 0.233454 | standard |
| 7.6384 | 0.225503 | standard |
| 7.64228 | 0.275358 | standard |
| 7.66128 | 0.124708 | standard |
| 7.6646 | 0.122239 | standard |
| 7.92149 | 0.342078 | standard |
| 7.92468 | 0.344053 | standard |
| 7.94167 | 0.321217 | standard |
| 7.94495 | 0.318272 | standard |
| 6.67603 | 1.0 | standard |
| 7.34426 | 0.174389 | standard |
| 7.34561 | 0.176688 | standard |
| 7.35991 | 0.356661 | standard |
| 7.37431 | 0.207494 | standard |
| 7.37528 | 0.205766 | standard |
| 7.54873 | 0.291122 | standard |
| 7.56581 | 0.445158 | standard |
| 7.56693 | 0.44198 | standard |
| 7.62467 | 0.217217 | standard |
| 7.62734 | 0.219988 | standard |
| 7.63873 | 0.221896 | standard |
| 7.64187 | 0.281859 | standard |
| 7.65694 | 0.132724 | standard |
| 7.65963 | 0.13007 | standard |
| 7.92371 | 0.33757 | standard |
| 7.92637 | 0.340288 | standard |
| 7.93991 | 0.322147 | standard |
| 7.94255 | 0.319271 | standard |
| 6.67603 | 1.0 | standard |
| 7.34715 | 0.178996 | standard |
| 7.34803 | 0.180779 | standard |
| 7.36001 | 0.361358 | standard |
| 7.37202 | 0.204006 | standard |
| 7.37293 | 0.202275 | standard |
| 7.55043 | 0.304341 | standard |
| 7.56478 | 0.43431 | standard |
| 7.56563 | 0.431586 | standard |
| 7.62718 | 0.207318 | standard |
| 7.62948 | 0.210348 | standard |
| 7.63895 | 0.218108 | standard |
| 7.64164 | 0.285705 | standard |
| 7.65414 | 0.139489 | standard |
| 7.65629 | 0.136784 | standard |
| 7.92526 | 0.33815 | standard |
| 7.9274 | 0.340715 | standard |
| 7.93871 | 0.321788 | standard |
| 7.94099 | 0.318885 | standard |
| 6.67603 | 1.0 | standard |
| 7.34902 | 0.180456 | standard |
| 7.34978 | 0.182177 | standard |
| 7.36006 | 0.359444 | standard |
| 7.37036 | 0.202107 | standard |
| 7.37114 | 0.200421 | standard |
| 7.55158 | 0.312688 | standard |
| 7.56393 | 0.424451 | standard |
| 7.56463 | 0.422335 | standard |
| 7.62903 | 0.201344 | standard |
| 7.631 | 0.204404 | standard |
| 7.63927 | 0.220063 | standard |
| 7.64141 | 0.285949 | standard |
| 7.65222 | 0.14405 | standard |
| 7.65405 | 0.14135 | standard |
| 7.92635 | 0.33573 | standard |
| 7.92823 | 0.337438 | standard |
| 7.93788 | 0.322586 | standard |
| 7.93983 | 0.319744 | standard |
| 6.67603 | 1.0 | standard |
| 7.34972 | 0.183321 | standard |
| 7.35051 | 0.185134 | standard |
| 7.36004 | 0.362296 | standard |
| 7.36981 | 0.201963 | standard |
| 7.55204 | 0.319106 | standard |
| 7.56364 | 0.423746 | standard |
| 7.56422 | 0.422751 | standard |
| 7.62982 | 0.200268 | standard |
| 7.6316 | 0.2032 | standard |
| 7.63932 | 0.217129 | standard |
| 7.6414 | 0.288036 | standard |
| 7.6514 | 0.144642 | standard |
| 7.65319 | 0.141849 | standard |
| 7.92679 | 0.328072 | standard |
| 7.92855 | 0.330648 | standard |
| 7.93758 | 0.330648 | standard |
| 7.93934 | 0.328064 | standard |
| 6.67603 | 1.0 | standard |
| 7.35095 | 0.19013 | standard |
| 7.36004 | 0.36219 | standard |
| 7.3691 | 0.196028 | standard |
| 7.36987 | 0.194248 | standard |
| 7.55247 | 0.321918 | standard |
| 7.56332 | 0.419863 | standard |
| 7.56388 | 0.419076 | standard |
| 7.63049 | 0.196992 | standard |
| 7.63222 | 0.200106 | standard |
| 7.63946 | 0.219031 | standard |
| 7.64129 | 0.285906 | standard |
| 7.65069 | 0.145417 | standard |
| 7.65242 | 0.14249 | standard |
| 7.92718 | 0.328454 | standard |
| 7.92881 | 0.33223 | standard |
| 7.93733 | 0.334921 | standard |
| 7.9389 | 0.332474 | standard |
| 6.67603 | 1.0 | standard |
| 7.35195 | 0.192714 | standard |
| 7.36017 | 0.364895 | standard |
| 7.36828 | 0.203032 | standard |
| 7.553 | 0.335592 | standard |
| 7.56282 | 0.419015 | standard |
| 7.63155 | 0.192294 | standard |
| 7.63313 | 0.195523 | standard |
| 7.63961 | 0.21666 | standard |
| 7.64127 | 0.287509 | standard |
| 7.6496 | 0.149864 | standard |
| 7.65103 | 0.147072 | standard |
| 7.92778 | 0.327842 | standard |
| 7.92927 | 0.328887 | standard |
| 7.93681 | 0.33345 | standard |
| 7.93823 | 0.330932 | standard |
| 6.67603 | 1.0 | standard |
| 7.35234 | 0.195078 | standard |
| 7.36016 | 0.362978 | standard |
| 7.36779 | 0.198044 | standard |
| 7.55298 | 0.328162 | standard |
| 7.5534 | 0.329568 | standard |
| 7.56259 | 0.413142 | standard |
| 7.56303 | 0.411809 | standard |
| 7.63204 | 0.190966 | standard |
| 7.63354 | 0.194293 | standard |
| 7.63951 | 0.211558 | standard |
| 7.64125 | 0.290447 | standard |
| 7.64907 | 0.148372 | standard |
| 7.65057 | 0.145275 | standard |
| 7.92809 | 0.331239 | standard |
| 7.92943 | 0.333708 | standard |
| 7.93659 | 0.330563 | standard |
| 7.938 | 0.326216 | standard |
| 6.67603 | 1.0 | standard |
| 7.35282 | 0.191051 | standard |
| 7.36017 | 0.361728 | standard |
| 7.36741 | 0.200244 | standard |
| 7.55358 | 0.335961 | standard |
| 7.56241 | 0.416435 | standard |
| 7.63256 | 0.194286 | standard |
| 7.63382 | 0.197143 | standard |
| 7.6396 | 0.210993 | standard |
| 7.64126 | 0.288662 | standard |
| 7.64867 | 0.149719 | standard |
| 7.65008 | 0.146608 | standard |
| 7.92838 | 0.332442 | standard |
| 7.92963 | 0.334908 | standard |
| 7.93638 | 0.327809 | standard |
| 7.93777 | 0.325056 | standard |
| 6.67603 | 1.0 | standard |
| 7.35355 | 0.190834 | standard |
| 7.36016 | 0.366243 | standard |
| 7.36678 | 0.199054 | standard |
| 7.55401 | 0.33804 | standard |
| 7.56208 | 0.411068 | standard |
| 7.63322 | 0.189944 | standard |
| 7.63444 | 0.192989 | standard |
| 7.6397 | 0.211826 | standard |
| 7.64115 | 0.284105 | standard |
| 7.64798 | 0.152916 | standard |
| 7.64919 | 0.149929 | standard |
| 7.92875 | 0.328521 | standard |
| 7.92995 | 0.331134 | standard |
| 7.93608 | 0.331134 | standard |
| 7.93728 | 0.328518 | standard |
| 6.67603 | 1.0 | standard |
| 7.35414 | 0.186995 | standard |
| 7.35464 | 0.188837 | standard |
| 7.36015 | 0.364635 | standard |
| 7.36569 | 0.189031 | standard |
| 7.36619 | 0.187143 | standard |
| 7.55435 | 0.330906 | standard |
| 7.55482 | 0.332191 | standard |
| 7.5616 | 0.411721 | standard |
| 7.63439 | 0.181888 | standard |
| 7.63545 | 0.185118 | standard |
| 7.63984 | 0.211082 | standard |
| 7.64112 | 0.286448 | standard |
| 7.64686 | 0.157237 | standard |
| 7.64793 | 0.154273 | standard |
| 7.92943 | 0.329914 | standard |
| 7.93041 | 0.3336 | standard |
| 7.93568 | 0.33763 | standard |
| 7.93658 | 0.33537 | standard |