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)

Propanol

Simulation outputs:

InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00631
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Note 1 None

Sample description:

Compound Type Concentration
propanol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

5 6 7 8 9 10 11
5 0.882 -12.5 -12.5 7.447 7.447 0 0
6 0 0.882 -12.5 7.447 7.447 0 0
7 0 0 0.882 7.447 7.447 0 0
8 0 0 0 1.535 -12.4 6.718 2.657
9 0 0 0 0 1.535 10.66 6.585
10 0 0 0 0 0 3.546 -12.4
11 0 0 0 0 0 0 3.546

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
0.487076 standard
1.0006 standard
0.516247 standard
0.0018185 standard
0.00515945 standard
0.0461361 standard
0.169198 standard
0.308882 standard
0.309401 standard
0.161458 standard
0.0359965 standard
0.003952 standard
0.00163813 standard
0.00488003 standard
0.297877 standard
0.579694 standard
0.286588 standard
0.00592766 standard
0.0984021 standard
0.241935 standard
0.218807 standard
0.165592 standard
1.0 standard
0.79259 standard
0.16559 standard
0.313836 standard
0.403222 standard
0.338307 standard
0.0934741 standard
0.141358 standard
0.059578 standard
0.0357581 standard
0.0279061 standard
0.00627313 standard
0.00812013 standard
0.505054 standard
0.727844 standard
0.262768 standard
0.307752 standard
1.0 standard
0.693924 standard
0.0160101 standard
0.104317 standard
0.255061 standard
0.384235 standard
0.331054 standard
0.157431 standard
0.0357754 standard
0.029681 standard
0.00812112 standard
0.498006 standard
0.78092 standard
0.29974 standard
0.352075 standard
1.0 standard
0.657856 standard
0.00741013 standard
0.0869067 standard
0.240206 standard
0.374868 standard
0.328415 standard
0.161791 standard
0.033304 standard
0.0302112 standard
0.0102951 standard
0.461095 standard
0.761623 standard
0.309917 standard
0.363069 standard
1.0 standard
0.637275 standard
0.00535212 standard
0.08118 standard
0.231808 standard
0.366099 standard
0.324762 standard
0.160885 standard
0.0327882 standard
0.0301984 standard
0.00843725 standard
0.438685 standard
0.73957 standard
0.308597 standard
0.374565 standard
1.0 standard
0.618893 standard
0.00428712 standard
0.0759161 standard
0.225544 standard
0.357478 standard
0.320794 standard
0.159491 standard
0.0324132 standard
0.0302116 standard
0.00813325 standard
0.417968 standard
0.719617 standard
0.306969 standard
0.431144 standard
1.00003 standard
0.548931 standard
0.00218113 standard
0.0565053 standard
0.188579 standard
0.324772 standard
0.309757 standard
0.152725 standard
0.0319654 standard
0.0310706 standard
0.00752033 standard
0.32862 standard
0.612765 standard
0.289633 standard
0.005045 standard
0.460383 standard
1.00023 standard
0.531807 standard
0.00198125 standard
0.005477 standard
0.0511521 standard
0.178801 standard
0.317311 standard
0.308741 standard
0.154975 standard
0.0338196 standard
0.00443804 standard
0.00598568 standard
0.0155981 standard
0.30901 standard
0.590716 standard
0.286634 standard
0.00699101 standard
0.479283 standard
1.00044 standard
0.524816 standard
0.00187604 standard
0.005342 standard
0.048468 standard
0.173827 standard
0.311452 standard
0.311479 standard
0.159245 standard
0.0347503 standard
0.00591241 standard
0.0149193 standard
0.299637 standard
0.581477 standard
0.28645 standard
0.0139851 standard
0.00495492 standard
0.488106 standard
1.0006 standard
0.516544 standard
0.00181822 standard
0.0470378 standard
0.169448 standard
0.309201 standard
0.309915 standard
0.161782 standard
0.0363276 standard
0.00486225 standard
0.00165513 standard
0.00489332 standard
0.298752 standard
0.580468 standard
0.287092 standard
0.0138074 standard
0.00490921 standard
0.496099 standard
1.0 standard
0.512596 standard
0.001865 standard
0.0445902 standard
0.166483 standard
0.307697 standard
0.312057 standard
0.164056 standard
0.038384 standard
0.0049308 standard
0.0016895 standard
0.00580656 standard
0.0146694 standard
0.29737 standard
0.577933 standard
0.289909 standard
0.0147731 standard
0.00590989 standard
0.500562 standard
1.00012 standard
0.509599 standard
0.00174908 standard
0.00503213 standard
0.0440591 standard
0.165807 standard
0.30864 standard
0.311592 standard
0.166956 standard
0.0384322 standard
0.00497841 standard
0.00169508 standard
0.00593156 standard
0.0166609 standard
0.294374 standard
0.573295 standard
0.28537 standard
0.0147679 standard
0.00681121 standard
0.502 standard
1.00205 standard
0.508463 standard
0.00172901 standard
0.0433177 standard
0.165737 standard
0.305568 standard
0.31203 standard
0.165211 standard
0.0398454 standard
0.00490801 standard
0.00169502 standard
0.00689464 standard
0.0155583 standard
0.2962 standard
0.578223 standard
0.279687 standard
0.0138156 standard
0.00571347 standard
0.501584 standard
1.00232 standard
0.506212 standard
0.001737 standard
0.00492548 standard
0.0436383 standard
0.166015 standard
0.309704 standard
0.306195 standard
0.166366 standard
0.0398202 standard
0.0050038 standard
0.00169901 standard
0.00591763 standard
0.0165173 standard
0.292324 standard
0.568851 standard
0.283353 standard
0.0148203 standard
0.00687439 standard
0.506935 standard
1.00292 standard
0.510045 standard
0.0017271 standard
0.00408804 standard
0.0424595 standard
0.166138 standard
0.309139 standard
0.310824 standard
0.167674 standard
0.0397758 standard
0.00409608 standard
0.00169504 standard
0.00593036 standard
0.0138996 standard
0.293641 standard
0.572229 standard
0.283421 standard
0.014765 standard
0.00592104 standard
0.506822 standard
1.00323 standard
0.509477 standard
0.00173117 standard
0.00497516 standard
0.0431764 standard
0.16502 standard
0.30921 standard
0.310162 standard
0.167439 standard
0.0402381 standard
0.00408235 standard
0.00168809 standard
0.00570541 standard
0.0129571 standard
0.300578 standard
0.564268 standard
0.277918 standard
0.0155064 standard
0.00491336 standard
0.507058 standard
1.00355 standard
0.508262 standard
0.00172824 standard
0.00501427 standard
0.0425347 standard
0.166478 standard
0.312137 standard
0.307109 standard
0.169129 standard
0.0400315 standard
0.00408304 standard
0.00169124 standard
0.00575566 standard
0.0149556 standard
0.292985 standard
0.573102 standard
0.286373 standard
0.0139289 standard
0.00488472 standard
0.510365 standard
1.00371 standard
0.506686 standard
0.00172067 standard
0.0433953 standard
0.165222 standard
0.312629 standard
0.307989 standard
0.166127 standard
0.0406126 standard
0.00493689 standard
0.0016975 standard
0.00592614 standard
0.014718 standard
0.303141 standard
0.589409 standard
0.291247 standard
0.0146229 standard
0.00591914 standard
0.506342 standard
1.0 standard
0.506209 standard
0.00172434 standard
0.00499406 standard
0.0424879 standard
0.164724 standard
0.306222 standard
0.307962 standard
0.165241 standard
0.0405961 standard
0.00500153 standard
0.00170123 standard
0.00680891 standard
0.0166476 standard
0.290032 standard
0.563213 standard
0.274314 standard
0.0156904 standard
0.00687456 standard
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