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 simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-2-Hydroxyethyl-indole

Simulation outputs:

InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01905
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
Note 1 qm

Sample description:

Compound Type Concentration
3-(2-hydroxyethyl)indole Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

13 14 16 15 21 17 18 19 20
13 7.128 7.488 0.568 7.651 0 0 0 0 0
14 0 7.205 8.108 1.051 0 0 0 0 0
16 0 0 7.35 0 0 0 0 0 0
15 0 0 0 7.616 2.157 0 0 0 0
21 0 0 0 0 7.043 0 0 0 0
17 0 0 0 0 0 3.026 -12.4 6.322 6.322
18 0 0 0 0 0 0 3.026 6.322 6.322
19 0 0 0 0 0 0 0 3.897 -12.4
20 0 0 0 0 0 0 0 0 3.897

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
0.506527 standard
1.00016 standard
0.520476 standard
0.520731 standard
0.999349 standard
0.506276 standard
0.555083 standard
0.555145 standard
0.178041 standard
0.421375 standard
0.272653 standard
0.204407 standard
0.357412 standard
0.177969 standard
0.474307 standard
0.382578 standard
0.267052 standard
0.249982 standard
0.247899 standard
0.236716 standard
0.653122 standard
0.521953 standard
0.521246 standard
0.652941 standard
0.237058 standard
0.61116 standard
0.713219 standard
1.0 standard
0.252502 standard
0.266774 standard
0.192459 standard
0.1429 standard
0.409689 standard
1.0 standard
0.681094 standard
0.681159 standard
0.998144 standard
0.409729 standard
0.70625 standard
0.913886 standard
0.363866 standard
0.381562 standard
0.85022 standard
0.809213 standard
0.775821 standard
0.398866 standard
0.213003 standard
0.15216 standard
0.131371 standard
0.278149 standard
0.334877 standard
0.279518 standard
0.236073 standard
0.217657 standard
0.155105 standard
0.434224 standard
1.0 standard
0.625381 standard
0.626645 standard
0.997867 standard
0.434225 standard
0.665817 standard
0.684129 standard
0.341786 standard
0.455115 standard
0.425433 standard
0.676777 standard
0.562161 standard
0.600864 standard
0.158728 standard
0.140987 standard
0.128339 standard
0.0448081 standard
0.23811 standard
0.303782 standard
0.237863 standard
0.206899 standard
0.219605 standard
0.156302 standard
0.442277 standard
1.0 standard
0.611541 standard
0.610336 standard
0.999168 standard
0.443297 standard
0.652818 standard
0.66206 standard
0.304721 standard
0.431886 standard
0.447679 standard
0.54392 standard
0.487043 standard
0.282081 standard
0.514336 standard
0.149177 standard
0.146942 standard
0.141931 standard
0.229074 standard
0.29827 standard
0.206278 standard
0.202063 standard
0.223437 standard
0.158109 standard
0.448693 standard
1.0 standard
0.598481 standard
0.598535 standard
0.997762 standard
0.448679 standard
0.63586 standard
0.669557 standard
0.373272 standard
0.461357 standard
0.432259 standard
0.439111 standard
0.43919 standard
0.265353 standard
0.474711 standard
0.150468 standard
0.155585 standard
0.155299 standard
0.0207201 standard
0.222883 standard
0.297717 standard
0.195114 standard
0.228063 standard
0.159715 standard
0.47957 standard
1.00009 standard
0.551309 standard
0.551384 standard
0.997713 standard
0.479509 standard
0.565884 standard
0.567439 standard
0.136039 standard
0.353495 standard
0.407623 standard
0.330163 standard
0.333647 standard
0.166774 standard
0.0226193 standard
0.460725 standard
0.275119 standard
0.293095 standard
0.257583 standard
0.49134 standard
1.00022 standard
0.53825 standard
0.538406 standard
0.998884 standard
0.49119 standard
0.556647 standard
0.556978 standard
0.152641 standard
0.393853 standard
0.296551 standard
0.216243 standard
0.343976 standard
0.169432 standard
0.476866 standard
0.340211 standard
0.276764 standard
0.251779 standard
0.504687 standard
1.0001 standard
0.522188 standard
0.522393 standard
0.999158 standard
0.504488 standard
0.553187 standard
0.553315 standard
0.168046 standard
0.411617 standard
0.281678 standard
0.21053 standard
0.353219 standard
0.175308 standard
0.474884 standard
0.361309 standard
0.269453 standard
0.250465 standard
0.50652 standard
1.00016 standard
0.520465 standard
0.52072 standard
0.999348 standard
0.50627 standard
0.555041 standard
0.555104 standard
0.17804 standard
0.421357 standard
0.272618 standard
0.204369 standard
0.357368 standard
0.177944 standard
0.474268 standard
0.382572 standard
0.266995 standard
0.249933 standard
0.247848 standard
0.514366 standard
1.00093 standard
0.51275 standard
0.514154 standard
0.998004 standard
0.514155 standard
0.549766 standard
0.549804 standard
0.183856 standard
0.425973 standard
0.266836 standard
0.201114 standard
0.364245 standard
0.176588 standard
0.469651 standard
0.392513 standard
0.262283 standard
0.263113 standard
0.250763 standard
0.249824 standard
0.514451 standard
1.00126 standard
0.51445 standard
0.514451 standard
1.00126 standard
0.514451 standard
0.553141 standard
0.553163 standard
0.190317 standard
0.427649 standard
0.258333 standard
0.205592 standard
0.365765 standard
0.183788 standard
0.469128 standard
0.398559 standard
0.260536 standard
0.262505 standard
0.252878 standard
0.513735 standard
1.0 standard
0.513735 standard
0.51299 standard
0.998505 standard
0.51299 standard
0.551275 standard
0.551293 standard
0.193212 standard
0.428169 standard
0.257108 standard
0.198252 standard
0.367763 standard
0.183749 standard
0.460522 standard
0.403097 standard
0.259001 standard
0.260995 standard
0.252165 standard
0.512944 standard
1.0 standard
0.512944 standard
0.513782 standard
0.998159 standard
0.512661 standard
0.552308 standard
0.552323 standard
0.200708 standard
0.426704 standard
0.247855 standard
0.197701 standard
0.35911 standard
0.179385 standard
0.463388 standard
0.409298 standard
0.258159 standard
0.25816 standard
0.512835 standard
1.0 standard
0.513613 standard
0.513921 standard
0.997833 standard
0.512534 standard
0.546235 standard
0.546246 standard
0.204311 standard
0.428035 standard
0.245255 standard
0.199506 standard
0.364156 standard
0.182792 standard
0.46756 standard
0.405169 standard
0.255671 standard
0.257367 standard
0.257367 standard
0.255671 standard
0.513777 standard
1.0 standard
0.513776 standard
0.51255 standard
0.997425 standard
0.513442 standard
0.550367 standard
0.550376 standard
0.203991 standard
0.430941 standard
0.247798 standard
0.194266 standard
0.362046 standard
0.185584 standard
0.462711 standard
0.412988 standard
0.252893 standard
0.255069 standard
0.255069 standard
0.252893 standard
0.512561 standard
1.0 standard
0.513566 standard
0.513906 standard
0.997315 standard
0.512229 standard
0.556354 standard
0.55636 standard
0.20341 standard
0.431429 standard
0.244788 standard
0.196895 standard
0.36259 standard
0.181948 standard
0.457917 standard
0.411034 standard
0.257171 standard
0.256168 standard
0.259399 standard
0.254733 standard
0.513713 standard
1.0 standard
0.513713 standard
0.512089 standard
0.996744 standard
0.512089 standard
0.557006 standard
0.557011 standard
0.201814 standard
0.432406 standard
0.245742 standard
0.195946 standard
0.363477 standard
0.182539 standard
0.461726 standard
0.406471 standard
0.257653 standard
0.256328 standard
0.259919 standard
0.513755 standard
1.0 standard
0.513755 standard
0.511467 standard
0.995416 standard
0.511467 standard
0.54834 standard
0.548344 standard
0.204999 standard
0.427893 standard
0.236415 standard
0.199194 standard
0.36862 standard
0.187602 standard
0.461768 standard
0.424912 standard
0.250868 standard
0.253295 standard
0.258833 standard
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