Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Kynurenic-acid

Simulation outputs:

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) 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
Show/Hide Spin System Matrix

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
1.0 standard
0.174415 standard
0.17671 standard
0.356681 standard
0.204134 standard
0.201955 standard
0.291128 standard
0.441692 standard
0.437503 standard
0.217263 standard
0.220035 standard
0.221947 standard
0.2819 standard
0.132734 standard
0.130079 standard
0.339658 standard
0.341463 standard
0.322147 standard
0.319286 standard
4.4125e-05 standard
0.906079 standard
0.059908 standard
0.118811 standard
0.18867 standard
1.0 standard
0.566784 standard
0.303809 standard
0.360759 standard
0.140026 standard
0.193677 standard
2.1125e-05 standard
0.9765 standard
0.080809 standard
0.111856 standard
0.142721 standard
0.234613 standard
0.164427 standard
0.214351 standard
0.429067 standard
1.0 standard
0.304195 standard
0.419344 standard
0.243663 standard
1.2125e-05 standard
1.0 standard
0.094624 standard
0.118415 standard
0.159877 standard
0.271709 standard
0.179558 standard
0.207496 standard
0.289991 standard
0.16302 standard
0.92639 standard
0.778253 standard
0.278954 standard
0.23648 standard
0.0575713 standard
0.058175 standard
0.408987 standard
0.279618 standard
0.269531 standard
1.0125e-05 standard
1.0 standard
0.100847 standard
0.121009 standard
0.166724 standard
0.280884 standard
0.184145 standard
0.205134 standard
0.265391 standard
0.149888 standard
0.846959 standard
0.816005 standard
0.270467 standard
0.23931 standard
0.056347 standard
0.058205 standard
0.401102 standard
0.28708 standard
0.276217 standard
8.125e-06 standard
1.0 standard
0.106334 standard
0.12373 standard
0.173305 standard
0.287847 standard
0.189091 standard
0.204035 standard
0.25026 standard
0.148415 standard
0.75626 standard
0.81605 standard
0.264183 standard
0.24102 standard
0.059459 standard
0.061114 standard
0.394138 standard
0.292136 standard
0.28088 standard
2.125e-06 standard
1.0 standard
0.142427 standard
0.149578 standard
0.330365 standard
0.203155 standard
0.209504 standard
0.194104 standard
0.518167 standard
0.473751 standard
0.310138 standard
0.312353 standard
0.236882 standard
0.251307 standard
0.0918114 standard
0.0926033 standard
0.359543 standard
0.351727 standard
0.312779 standard
0.304591 standard
1.125e-06 standard
1.0 standard
0.161076 standard
0.165327 standard
0.347209 standard
0.204427 standard
0.206055 standard
0.228735 standard
0.241131 standard
0.478901 standard
0.457916 standard
0.251756 standard
0.255542 standard
0.231069 standard
0.265888 standard
0.112889 standard
0.110679 standard
0.346628 standard
0.343427 standard
0.318975 standard
0.315913 standard
1.0 standard
0.17033 standard
0.173097 standard
0.352076 standard
0.203262 standard
0.202474 standard
0.269757 standard
0.45562 standard
0.446244 standard
0.230934 standard
0.233454 standard
0.225503 standard
0.275358 standard
0.124708 standard
0.122239 standard
0.342078 standard
0.344053 standard
0.321217 standard
0.318272 standard
1.0 standard
0.174389 standard
0.176688 standard
0.356661 standard
0.207494 standard
0.205766 standard
0.291122 standard
0.445158 standard
0.44198 standard
0.217217 standard
0.219988 standard
0.221896 standard
0.281859 standard
0.132724 standard
0.13007 standard
0.33757 standard
0.340288 standard
0.322147 standard
0.319271 standard
1.0 standard
0.178996 standard
0.180779 standard
0.361358 standard
0.204006 standard
0.202275 standard
0.304341 standard
0.43431 standard
0.431586 standard
0.207318 standard
0.210348 standard
0.218108 standard
0.285705 standard
0.139489 standard
0.136784 standard
0.33815 standard
0.340715 standard
0.321788 standard
0.318885 standard
1.0 standard
0.180456 standard
0.182177 standard
0.359444 standard
0.202107 standard
0.200421 standard
0.312688 standard
0.424451 standard
0.422335 standard
0.201344 standard
0.204404 standard
0.220063 standard
0.285949 standard
0.14405 standard
0.14135 standard
0.33573 standard
0.337438 standard
0.322586 standard
0.319744 standard
1.0 standard
0.183321 standard
0.185134 standard
0.362296 standard
0.201963 standard
0.319106 standard
0.423746 standard
0.422751 standard
0.200268 standard
0.2032 standard
0.217129 standard
0.288036 standard
0.144642 standard
0.141849 standard
0.328072 standard
0.330648 standard
0.330648 standard
0.328064 standard
1.0 standard
0.19013 standard
0.36219 standard
0.196028 standard
0.194248 standard
0.321918 standard
0.419863 standard
0.419076 standard
0.196992 standard
0.200106 standard
0.219031 standard
0.285906 standard
0.145417 standard
0.14249 standard
0.328454 standard
0.33223 standard
0.334921 standard
0.332474 standard
1.0 standard
0.192714 standard
0.364895 standard
0.203032 standard
0.335592 standard
0.419015 standard
0.192294 standard
0.195523 standard
0.21666 standard
0.287509 standard
0.149864 standard
0.147072 standard
0.327842 standard
0.328887 standard
0.33345 standard
0.330932 standard
1.0 standard
0.195078 standard
0.362978 standard
0.198044 standard
0.328162 standard
0.329568 standard
0.413142 standard
0.411809 standard
0.190966 standard
0.194293 standard
0.211558 standard
0.290447 standard
0.148372 standard
0.145275 standard
0.331239 standard
0.333708 standard
0.330563 standard
0.326216 standard
1.0 standard
0.191051 standard
0.361728 standard
0.200244 standard
0.335961 standard
0.416435 standard
0.194286 standard
0.197143 standard
0.210993 standard
0.288662 standard
0.149719 standard
0.146608 standard
0.332442 standard
0.334908 standard
0.327809 standard
0.325056 standard
1.0 standard
0.190834 standard
0.366243 standard
0.199054 standard
0.33804 standard
0.411068 standard
0.189944 standard
0.192989 standard
0.211826 standard
0.284105 standard
0.152916 standard
0.149929 standard
0.328521 standard
0.331134 standard
0.331134 standard
0.328518 standard
1.0 standard
0.186995 standard
0.188837 standard
0.364635 standard
0.189031 standard
0.187143 standard
0.330906 standard
0.332191 standard
0.411721 standard
0.181888 standard
0.185118 standard
0.211082 standard
0.286448 standard
0.157237 standard
0.154273 standard
0.329914 standard
0.3336 standard
0.33763 standard
0.33537 standard
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