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)

Biphenyl

Simulation outputs:

InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01727
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
Note 1 None

Sample description:

Compound Type Concentration
biphenyl Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

13 15 19 20 16 14 17 21 22 18
13 7.344 7.5 2.0 2.0 7.5 0 0 0 0 0
15 0 7.439 7.5 0.1 2.0 0 0 0 0 0
19 0 0 7.594 2.0 0.1 0 0 0 0 0
20 0 0 0 7.594 7.5 0 0 0 0 0
16 0 0 0 0 7.439 0 0 0 0 0
14 0 0 0 0 0 7.344 7.5 2.0 2.0 7.5
17 0 0 0 0 0 0 7.439 7.5 0.1 2.0
21 0 0 0 0 0 0 0 7.594 2.0 0.1
22 0 0 0 0 0 0 0 0 7.594 7.5
18 0 0 0 0 0 0 0 0 0 7.439

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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Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
1.125e-06 standard
0.0913952 standard
0.147459 standard
0.112734 standard
0.37492 standard
0.201297 standard
0.296751 standard
0.189382 standard
0.574658 standard
1.00006 standard
0.456822 standard
0.769713 standard
0.846131 standard
0.660686 standard
0.591947 standard
2.9125e-05 standard
0.175346 standard
1.0 standard
0.979178 standard
0.170429 standard
2.1125e-05 standard
0.419897 standard
0.704774 standard
1.0 standard
0.923799 standard
0.398241 standard
1.5125e-05 standard
0.053961 standard
0.0568451 standard
0.908091 standard
0.734385 standard
1.0 standard
0.544462 standard
0.552584 standard
0.997957 standard
0.881377 standard
0.359657 standard
1.3125e-05 standard
0.0654042 standard
0.244182 standard
0.956727 standard
0.649273 standard
0.998148 standard
0.490014 standard
1.0 standard
0.892882 standard
0.399123 standard
1.0125e-05 standard
0.064558 standard
0.0725034 standard
0.256996 standard
1.0 standard
0.620463 standard
0.986311 standard
0.435781 standard
0.917447 standard
0.927392 standard
0.433757 standard
0.346892 standard
3.125e-06 standard
0.114341 standard
0.103948 standard
0.117429 standard
0.362981 standard
0.293024 standard
0.451476 standard
0.327529 standard
0.658584 standard
1.00003 standard
0.381917 standard
0.868518 standard
0.97207 standard
0.607424 standard
1.125e-06 standard
0.0839097 standard
0.135946 standard
0.108346 standard
0.372214 standard
0.185528 standard
0.231639 standard
0.344897 standard
0.220909 standard
0.607044 standard
1.00006 standard
0.430589 standard
0.811436 standard
0.891474 standard
0.647354 standard
0.569391 standard
1.125e-06 standard
0.0914051 standard
0.147455 standard
0.112748 standard
0.374936 standard
0.201352 standard
0.296798 standard
0.189435 standard
0.574694 standard
1.00006 standard
0.457726 standard
0.767269 standard
0.844912 standard
0.660617 standard
0.591423 standard
0.0957092 standard
0.153547 standard
0.112494 standard
0.371348 standard
0.184688 standard
0.272684 standard
0.172144 standard
0.559424 standard
1.0 standard
0.472293 standard
0.733062 standard
0.808334 standard
0.661032 standard
0.591198 standard
0.0989075 standard
0.159188 standard
0.115627 standard
0.372909 standard
0.175308 standard
0.257295 standard
0.159723 standard
0.550698 standard
1.00011 standard
0.484961 standard
0.718852 standard
0.795918 standard
0.666656 standard
0.599821 standard
0.10095 standard
0.160957 standard
0.116981 standard
0.373192 standard
0.168346 standard
0.243765 standard
0.152569 standard
0.544702 standard
1.00077 standard
0.486139 standard
0.705717 standard
0.77594 standard
0.669013 standard
0.603978 standard
0.10254 standard
0.163383 standard
0.118551 standard
0.373633 standard
0.166154 standard
0.240608 standard
0.150722 standard
0.539797 standard
1.00059 standard
0.489481 standard
0.699127 standard
0.773706 standard
0.668496 standard
0.608443 standard
0.104317 standard
0.165354 standard
0.11993 standard
0.372756 standard
0.164528 standard
0.236588 standard
0.146116 standard
0.535686 standard
1.00044 standard
0.491586 standard
0.69383 standard
0.770428 standard
0.670807 standard
0.608147 standard
0.16801 standard
0.120487 standard
0.373096 standard
0.159466 standard
0.232113 standard
0.147316 standard
0.5348 standard
1.00021 standard
0.49459 standard
0.688859 standard
0.766478 standard
0.673047 standard
0.613905 standard
0.10652 standard
0.168727 standard
0.121458 standard
0.373762 standard
0.158947 standard
0.229214 standard
0.144476 standard
0.533727 standard
1.00012 standard
0.493694 standard
0.678844 standard
0.753584 standard
0.671418 standard
0.613709 standard
0.107303 standard
0.169466 standard
0.120789 standard
0.37482 standard
0.158475 standard
0.227072 standard
0.139576 standard
0.535669 standard
1.00008 standard
0.498454 standard
0.680646 standard
0.75306 standard
0.672993 standard
0.611651 standard
0.106328 standard
0.172558 standard
0.124822 standard
0.376682 standard
0.157084 standard
0.225999 standard
0.142932 standard
0.533277 standard
1.00009 standard
0.496239 standard
0.683601 standard
0.755685 standard
0.681474 standard
0.611565 standard
0.107865 standard
0.174936 standard
0.126211 standard
0.372329 standard
0.153884 standard
0.218869 standard
0.134792 standard
0.528257 standard
1.00007 standard
0.500135 standard
0.664681 standard
0.744844 standard
0.672109 standard
0.617296 standard
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