Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

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)

Butyraldehyde

Simulation outputs:

InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01178
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Note 1 None

Sample description:

Compound Type Concentration
Butyraldehyde Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

6 7 8 9 10 11 12 13
6 0.97 -12.5 -12.5 7.451 7.451 0 0 0
7 0 0.97 -12.5 7.451 7.451 0 0 0
8 0 0 0.97 7.451 7.451 0 0 0
9 0 0 0 1.676 -12.4 7.333 7.333 0
10 0 0 0 0 1.676 7.333 7.333 0
11 0 0 0 0 0 2.418 -12.4 1.827
12 0 0 0 0 0 0 2.418 1.827
13 0 0 0 0 0 0 0 9.772

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.
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PPM Amplitude Peak Type
0.485177 standard
1.00088 standard
0.505866 standard
0.04609 standard
0.204818 standard
0.388615 standard
0.397958 standard
0.198868 standard
0.0432372 standard
0.18423 standard
0.186101 standard
0.361691 standard
0.361241 standard
0.181406 standard
0.179617 standard
0.197701 standard
0.364417 standard
0.197181 standard
0.0398871 standard
0.07183 standard
0.202046 standard
0.16205 standard
0.119004 standard
1.0 standard
0.589975 standard
0.377521 standard
0.119341 standard
0.202738 standard
0.207011 standard
0.0928484 standard
0.273548 standard
0.178594 standard
0.106871 standard
0.184594 standard
0.253142 standard
0.187875 standard
0.0603383 standard
0.049828 standard
0.178922 standard
0.0874755 standard
0.0818424 standard
0.0722101 standard
0.31635 standard
0.354313 standard
0.425496 standard
0.105591 standard
0.106022 standard
0.120633 standard
0.314459 standard
0.571876 standard
0.309347 standard
0.130105 standard
0.290439 standard
0.203788 standard
1.0 standard
0.599206 standard
0.0780214 standard
0.215374 standard
0.0929431 standard
0.047769 standard
0.282006 standard
0.253596 standard
0.187492 standard
0.269164 standard
0.178769 standard
0.115899 standard
0.0620532 standard
0.237884 standard
0.290773 standard
0.358411 standard
0.458637 standard
0.118368 standard
0.166528 standard
0.0982701 standard
0.314827 standard
0.580337 standard
0.315153 standard
0.344814 standard
0.244797 standard
1.00001 standard
0.614963 standard
0.0679702 standard
0.214025 standard
0.297547 standard
0.280617 standard
0.218481 standard
0.299008 standard
0.180529 standard
0.132211 standard
0.059254 standard
0.237121 standard
0.243209 standard
0.259902 standard
0.3641 standard
0.421353 standard
0.136959 standard
0.150616 standard
0.159821 standard
0.125609 standard
0.304127 standard
0.560093 standard
0.303647 standard
0.362728 standard
1.00002 standard
0.610494 standard
0.0657794 standard
0.213739 standard
0.302005 standard
0.293732 standard
0.311553 standard
0.18148 standard
0.138369 standard
0.0576698 standard
0.235143 standard
0.240307 standard
0.251682 standard
0.366093 standard
0.343835 standard
0.404632 standard
0.143545 standard
0.15145 standard
0.159516 standard
0.135369 standard
0.294737 standard
0.543592 standard
0.295835 standard
0.375979 standard
1.00002 standard
0.603674 standard
0.063898 standard
0.213613 standard
0.304269 standard
0.303635 standard
0.321248 standard
0.181746 standard
0.0566338 standard
0.237481 standard
0.244959 standard
0.367159 standard
0.39615 standard
0.148664 standard
0.154336 standard
0.160295 standard
0.286945 standard
0.528468 standard
0.286851 standard
0.42274 standard
1.00004 standard
0.534031 standard
0.0514921 standard
0.200241 standard
0.34902 standard
0.350562 standard
0.183078 standard
0.0468448 standard
0.207619 standard
0.20975 standard
0.369411 standard
0.373541 standard
0.17076 standard
0.169496 standard
0.224555 standard
0.41394 standard
0.22398 standard
0.451363 standard
1.00048 standard
0.518442 standard
0.0474041 standard
0.203324 standard
0.37193 standard
0.372134 standard
0.189982 standard
0.0442647 standard
0.19617 standard
0.196939 standard
0.366141 standard
0.363665 standard
0.176249 standard
0.174587 standard
0.20727 standard
0.381999 standard
0.206671 standard
0.468865 standard
1.00076 standard
0.509562 standard
0.0461753 standard
0.204874 standard
0.387225 standard
0.383389 standard
0.19658 standard
0.0435728 standard
0.189133 standard
0.191235 standard
0.365862 standard
0.365654 standard
0.179605 standard
0.177625 standard
0.201316 standard
0.371238 standard
0.200988 standard
0.486372 standard
1.00089 standard
0.508412 standard
0.0464424 standard
0.205439 standard
0.389905 standard
0.39419 standard
0.19754 standard
0.0435625 standard
0.184583 standard
0.186237 standard
0.361527 standard
0.36182 standard
0.182004 standard
0.180189 standard
0.197451 standard
0.365159 standard
0.198063 standard
0.486421 standard
1.00036 standard
0.506985 standard
0.0444551 standard
0.20608 standard
0.397916 standard
0.39658 standard
0.201935 standard
0.0435965 standard
0.18194 standard
0.184492 standard
0.361306 standard
0.361222 standard
0.182496 standard
0.181226 standard
0.19619 standard
0.362319 standard
0.195866 standard
0.498917 standard
1.0 standard
0.503325 standard
0.0447812 standard
0.204806 standard
0.404523 standard
0.401033 standard
0.205792 standard
0.0434831 standard
0.18331 standard
0.182782 standard
0.357635 standard
0.36334 standard
0.183611 standard
0.180457 standard
0.196579 standard
0.361991 standard
0.196486 standard
0.499464 standard
1.0 standard
0.502744 standard
0.044818 standard
0.205832 standard
0.404075 standard
0.405392 standard
0.206569 standard
0.0439016 standard
0.183543 standard
0.1827 standard
0.359031 standard
0.364662 standard
0.185024 standard
0.180827 standard
0.1974 standard
0.362257 standard
0.195756 standard
0.505579 standard
1.00089 standard
0.508654 standard
0.0438015 standard
0.206609 standard
0.403619 standard
0.407934 standard
0.20704 standard
0.0438049 standard
0.18322 standard
0.185085 standard
0.363499 standard
0.36348 standard
0.182026 standard
0.180192 standard
0.196476 standard
0.361632 standard
0.196478 standard
0.502317 standard
1.00713 standard
0.504651 standard
0.0436022 standard
0.205733 standard
0.404925 standard
0.40346 standard
0.207053 standard
0.0439702 standard
0.181776 standard
0.183639 standard
0.361121 standard
0.360695 standard
0.183641 standard
0.181774 standard
0.19696 standard
0.361365 standard
0.194671 standard
0.503151 standard
1.00785 standard
0.502745 standard
0.043575 standard
0.20656 standard
0.405952 standard
0.403479 standard
0.208002 standard
0.0435734 standard
0.182583 standard
0.184413 standard
0.362786 standard
0.362664 standard
0.18476 standard
0.182151 standard
0.196163 standard
0.360791 standard
0.194494 standard
0.503173 standard
1.00862 standard
0.508787 standard
0.0440262 standard
0.207732 standard
0.405603 standard
0.401837 standard
0.209975 standard
0.0435916 standard
0.181598 standard
0.183512 standard
0.360884 standard
0.361147 standard
0.183706 standard
0.183862 standard
0.196906 standard
0.361698 standard
0.194522 standard
0.501975 standard
1.01018 standard
0.509739 standard
0.0441892 standard
0.210546 standard
0.410926 standard
0.410454 standard
0.211246 standard
0.0436566 standard
0.182772 standard
0.186886 standard
0.362053 standard
0.361911 standard
0.184154 standard
0.182245 standard
0.195824 standard
0.362196 standard
0.196111 standard
0.51302 standard
1.01347 standard
0.513073 standard
0.0445952 standard
0.211688 standard
0.413164 standard
0.417602 standard
0.209458 standard
0.0446232 standard
0.186538 standard
0.188585 standard
0.363164 standard
0.369136 standard
0.184308 standard
0.185862 standard
0.199131 standard
0.366231 standard
0.199113 standard
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