Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

2-Prop-2-enylphenol

Simulation outputs:

InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01548
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
Note 1 Line width not the same
Note 2 Oscar Li

Sample description:

Compound Type Concentration
2-prop-2-enylphenol solute 100mM
Chloroform-d solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 14 15 16 17 18 19
11 5.164 1.797 17.447 0 0 0 0 0 0
12 0 5.16 9.967 0 0 0 0 0 0
13 0 0 6.023 0 0 0 0 0 0
14 0 0 0 6.891 7.451 0 0 7.813 1.285
15 0 0 0 0 7.136 0 0 1.43 8.199
16 0 0 0 0 0 3.413 -12.4 0 0
17 0 0 0 0 0 0 3.422 0 0
18 0 0 0 0 0 0 0 7.113 0
19 0 0 0 0 0 0 0 0 6.812

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
0.0285266 standard
0.877533 standard
0.877525 standard
0.0284248 standard
1.0 standard
0.341484 standard
0.522143 standard
0.525879 standard
0.345883 standard
0.104183 standard
0.218877 standard
0.104208 standard
0.140864 standard
0.203641 standard
0.154696 standard
0.154759 standard
0.188801 standard
0.132991 standard
0.0998055 standard
0.189028 standard
0.0975587 standard
0.511138 standard
0.529834 standard
0.558724 standard
0.580598 standard
0.247348 standard
0.242257 standard
0.517342 standard
0.515075 standard
0.3217 standard
0.306866 standard
0.509529 standard
0.630104 standard
0.771019 standard
0.764191 standard
0.507984 standard
0.254445 standard
0.226789 standard
0.493394 standard
0.493438 standard
0.00582312 standard
0.00660313 standard
0.099407 standard
0.092078 standard
0.105316 standard
0.152 standard
0.340789 standard
0.366368 standard
0.0365751 standard
0.0563183 standard
0.17264 standard
0.070861 standard
0.084691 standard
0.040407 standard
0.0464133 standard
0.0441381 standard
0.0417361 standard
0.0336271 standard
0.030475 standard
0.092469 standard
0.0612101 standard
0.175243 standard
0.200105 standard
0.208245 standard
0.63858 standard
0.600239 standard
1.0 standard
0.18619 standard
0.20661 standard
0.0505821 standard
0.043061 standard
0.681936 standard
0.681957 standard
0.00555313 standard
0.00659412 standard
0.185276 standard
0.218716 standard
0.239252 standard
0.23621 standard
0.511459 standard
0.537008 standard
0.0413451 standard
0.0813791 standard
0.234242 standard
0.086067 standard
0.106539 standard
0.135515 standard
0.0718781 standard
0.059934 standard
0.0756286 standard
0.0895221 standard
0.071054 standard
0.056912 standard
0.0619215 standard
0.050019 standard
0.178518 standard
0.280422 standard
0.425547 standard
0.655054 standard
0.539803 standard
0.384233 standard
1.0 standard
0.324229 standard
0.331291 standard
0.368109 standard
0.0913586 standard
0.0777911 standard
0.783253 standard
0.783264 standard
0.00635412 standard
0.241235 standard
0.324765 standard
0.347143 standard
0.288392 standard
0.591728 standard
0.612695 standard
0.0421752 standard
0.0964681 standard
0.257498 standard
0.0995031 standard
0.127322 standard
0.167256 standard
0.095335 standard
0.0768481 standard
0.0972946 standard
0.124167 standard
0.0926932 standard
0.0743461 standard
0.0927145 standard
0.0651086 standard
0.203543 standard
0.382022 standard
0.17708 standard
0.704941 standard
0.457629 standard
0.41667 standard
0.500183 standard
0.34962 standard
1.0 standard
0.432043 standard
0.451706 standard
0.126163 standard
0.107798 standard
0.831012 standard
0.83102 standard
0.00702513 standard
0.259731 standard
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0.38683 standard
0.303122 standard
0.609522 standard
0.628094 standard
0.0419242 standard
0.100683 standard
0.260863 standard
0.103532 standard
0.133395 standard
0.17694 standard
0.104159 standard
0.0855312 standard
0.105238 standard
0.136527 standard
0.100463 standard
0.0804353 standard
0.10498 standard
0.0706936 standard
0.223715 standard
0.39816 standard
0.181219 standard
0.152962 standard
0.779051 standard
0.417389 standard
0.406828 standard
0.492458 standard
0.35937 standard
1.0 standard
0.509179 standard
0.529915 standard
0.143537 standard
0.120611 standard
0.845642 standard
0.845648 standard
0.00742912 standard
0.266992 standard
0.389838 standard
0.410688 standard
0.307461 standard
0.605254 standard
0.621177 standard
0.101172 standard
0.255842 standard
0.103978 standard
0.134539 standard
0.179621 standard
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0.0865804 standard
0.10837 standard
0.142703 standard
0.104127 standard
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0.112606 standard
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0.235161 standard
0.418684 standard
0.186002 standard
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0.400351 standard
0.397105 standard
0.470039 standard
0.356624 standard
1.00001 standard
0.606849 standard
0.154499 standard
0.129521 standard
0.802906 standard
0.802907 standard
0.480958 standard
0.491516 standard
0.504044 standard
0.50912 standard
0.0904191 standard
0.204039 standard
0.0935611 standard
0.124339 standard
0.167709 standard
0.109685 standard
0.109144 standard
0.150329 standard
0.109344 standard
0.0841695 standard
0.134984 standard
0.0767109 standard
0.412323 standard
0.396614 standard
0.532772 standard
0.219465 standard
0.189066 standard
0.286818 standard
0.429759 standard
0.329667 standard
0.292197 standard
1.00006 standard
0.907133 standard
0.189226 standard
0.160787 standard
1.00004 standard
1.00004 standard
0.726984 standard
0.733394 standard
0.597823 standard
0.599632 standard
0.111088 standard
0.241074 standard
0.114702 standard
0.1552 standard
0.208341 standard
0.141495 standard
0.141082 standard
0.193888 standard
0.142448 standard
0.106876 standard
0.182825 standard
0.0995061 standard
0.507811 standard
0.544583 standard
0.573149 standard
0.62918 standard
0.244448 standard
0.235509 standard
0.522925 standard
0.528674 standard
0.372247 standard
0.344449 standard
0.806921 standard
0.55073 standard
0.488186 standard
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0.257296 standard
0.223177 standard
0.026245 standard
1.0 standard
1.0 standard
0.026245 standard
0.915075 standard
0.374887 standard
0.589731 standard
0.592205 standard
0.373979 standard
0.112692 standard
0.239779 standard
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0.14548 standard
0.109053 standard
0.194783 standard
0.103746 standard
0.542404 standard
0.56833 standard
0.602282 standard
0.637408 standard
0.26018 standard
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0.555002 standard
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0.467334 standard
0.578736 standard
0.621565 standard
0.561087 standard
0.272068 standard
0.239584 standard
0.0285264 standard
0.877486 standard
0.877487 standard
0.0285265 standard
1.0 standard
0.341421 standard
0.522085 standard
0.525819 standard
0.345817 standard
0.104183 standard
0.218862 standard
0.104183 standard
0.140904 standard
0.203619 standard
0.154704 standard
0.154767 standard
0.188787 standard
0.133035 standard
0.099787 standard
0.189023 standard
0.0975604 standard
0.511089 standard
0.529784 standard
0.558654 standard
0.580526 standard
0.247328 standard
0.242236 standard
0.517254 standard
0.514997 standard
0.32165 standard
0.306817 standard
0.509471 standard
0.630014 standard
0.770927 standard
0.764116 standard
0.507885 standard
0.254426 standard
0.226771 standard
0.0294925 standard
0.714942 standard
0.714953 standard
0.0295957 standard
1.00088 standard
0.306022 standard
0.449964 standard
0.448846 standard
0.30523 standard
0.0917411 standard
0.18839 standard
0.0893505 standard
0.121598 standard
0.179277 standard
0.146699 standard
0.145746 standard
0.16973 standard
0.117629 standard
0.0867674 standard
0.172734 standard
0.0885619 standard
0.454167 standard
0.468955 standard
0.488916 standard
0.504263 standard
0.224649 standard
0.221076 standard
0.462203 standard
0.450172 standard
0.276062 standard
0.264887 standard
0.454798 standard
0.537747 standard
0.459178 standard
0.659559 standard
0.443517 standard
0.229234 standard
0.207447 standard
0.0317982 standard
0.588643 standard
0.58863 standard
0.0316928 standard
1.00137 standard
0.285385 standard
0.409424 standard
0.407669 standard
0.283336 standard
0.0836908 standard
0.171345 standard
0.0779924 standard
0.10869 standard
0.153083 standard
0.134478 standard
0.135894 standard
0.150526 standard
0.106662 standard
0.0763571 standard
0.159027 standard
0.0812105 standard
0.421086 standard
0.428375 standard
0.453774 standard
0.464338 standard
0.206554 standard
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0.426119 standard
0.42761 standard
0.249986 standard
0.241002 standard
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0.484585 standard
0.400881 standard
0.450993 standard
0.289932 standard
0.239876 standard
0.412452 standard
0.212067 standard
0.193275 standard
0.0329366 standard
0.539895 standard
0.539895 standard
0.0329366 standard
1.0 standard
0.274889 standard
0.39031 standard
0.394629 standard
0.27818 standard
0.0801402 standard
0.163738 standard
0.0719126 standard
0.104078 standard
0.137683 standard
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0.129661 standard
0.139895 standard
0.101244 standard
0.0708855 standard
0.152626 standard
0.0779232 standard
0.414342 standard
0.420752 standard
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0.450679 standard
0.203582 standard
0.20122 standard
0.40773 standard
0.410397 standard
0.243258 standard
0.23541 standard
0.406808 standard
0.46222 standard
0.384962 standard
0.425138 standard
0.260134 standard
0.221116 standard
0.385395 standard
0.20463 standard
0.186912 standard
0.034502 standard
0.0585338 standard
0.483566 standard
0.496333 standard
0.496333 standard
0.483566 standard
0.0585338 standard
0.034502 standard
1.00179 standard
0.276142 standard
0.38452 standard
0.38316 standard
0.269549 standard
0.0772606 standard
0.157807 standard
0.0675444 standard
0.0714534 standard
0.0996178 standard
0.128096 standard
0.133408 standard
0.132425 standard
0.127624 standard
0.0974361 standard
0.0699809 standard
0.0661486 standard
0.147596 standard
0.0752463 standard
0.407779 standard
0.409498 standard
0.429714 standard
0.438804 standard
0.197596 standard
0.199728 standard
0.3979 standard
0.393008 standard
0.236184 standard
0.228874 standard
0.400382 standard
0.450896 standard
0.377683 standard
0.413397 standard
0.247553 standard
0.216363 standard
0.384689 standard
0.202469 standard
0.186251 standard
0.038619 standard
0.060385 standard
0.436437 standard
0.456834 standard
0.456834 standard
0.436437 standard
0.060385 standard
0.038619 standard
1.0 standard
0.277619 standard
0.376655 standard
0.374456 standard
0.270949 standard
0.0758185 standard
0.154377 standard
0.0610086 standard
0.0745877 standard
0.0973787 standard
0.152566 standard
0.151676 standard
0.0954984 standard
0.0732521 standard
0.0599931 standard
0.14822 standard
0.0741106 standard
0.405984 standard
0.407591 standard
0.418044 standard
0.421387 standard
0.197753 standard
0.199742 standard
0.396479 standard
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0.229632 standard
0.227638 standard
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0.439222 standard
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0.405076 standard
0.234757 standard
0.210683 standard
0.378443 standard
0.20044 standard
0.185553 standard
0.0407266 standard
0.0620949 standard
0.417427 standard
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0.441789 standard
0.417386 standard
0.0613017 standard
0.0406092 standard
1.00253 standard
0.276934 standard
0.372693 standard
0.369672 standard
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0.0752045 standard
0.15047 standard
0.0576993 standard
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1.0 standard
0.278109 standard
0.370772 standard
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0.0760326 standard
0.055652 standard
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0.0734883 standard
0.399292 standard
0.400886 standard
0.421036 standard
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0.195373 standard
0.197397 standard
0.394943 standard
0.394951 standard
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0.22179 standard
0.387827 standard
0.427053 standard
0.368648 standard
0.396 standard
0.22912 standard
0.209498 standard
0.376671 standard
0.197425 standard
0.183137 standard
0.0500156 standard
0.070448 standard
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1.00335 standard
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0.43079 standard
0.432258 standard
0.451997 standard
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0.205195 standard
0.20736 standard
0.415108 standard
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0.232329 standard
0.230204 standard
0.407505 standard
0.445996 standard
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0.419956 standard
0.231179 standard
0.212427 standard
0.395266 standard
0.210121 standard
0.196473 standard
0.0701892 standard
0.0915677 standard
0.432982 standard
0.564916 standard
0.564916 standard
0.432982 standard
0.0915677 standard
0.0701892 standard
1.0 standard
0.347782 standard
0.435675 standard
0.422265 standard
0.325188 standard
0.0972508 standard
0.195356 standard
0.111892 standard
0.1243 standard
0.242853 standard
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0.112351 standard
0.194762 standard
0.0972141 standard
0.506272 standard
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0.506284 standard
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0.489943 standard
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0.524721 standard
0.46878 standard
0.493821 standard
0.266798 standard
0.250525 standard
0.466799 standard
0.248146 standard
0.232335 standard
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