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 entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Phenethylamine

Simulation outputs:

InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02645
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Note 1 15,16?17,18
Note 2 aromatics a bit broad

Sample description:

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

Spin System Matrix

10 11 13 14 12 15 16 17 18
10 7.355 6.624 0 0 9.187 0 0 0 0
11 0 7.424 9.169 0 0 0 0 0 0
13 0 0 7.345 0 0 0 0 0 0
14 0 0 0 7.353 9.169 0 0 0 0
12 0 0 0 0 7.424 0 0 0 0
15 0 0 0 0 0 3.005 -12.4 7.645 7.645
16 0 0 0 0 0 0 3.005 7.645 7.645
17 0 0 0 0 0 0 0 3.278 -12.4
18 0 0 0 0 0 0 0 0 3.278

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
0.38953 standard
0.855112 standard
0.493838 standard
0.493945 standard
0.855169 standard
0.389537 standard
0.664882 standard
1.00008 standard
0.365398 standard
0.626526 standard
0.613002 standard
0.24911 standard
0.0151391 standard
0.032358 standard
0.197265 standard
0.262204 standard
0.262204 standard
0.197268 standard
0.0323473 standard
0.0151481 standard
1.0 standard
0.031336 standard
0.0528055 standard
0.0481371 standard
0.226252 standard
0.208769 standard
0.243765 standard
0.243771 standard
0.208781 standard
0.226268 standard
0.048142 standard
0.0528098 standard
0.03134 standard
0.00669812 standard
0.0321071 standard
1.0 standard
0.0299111 standard
0.0150991 standard
0.00584013 standard
0.056096 standard
0.0752351 standard
0.0845151 standard
0.281675 standard
0.243171 standard
0.276542 standard
0.276543 standard
0.243172 standard
0.281676 standard
0.0845171 standard
0.0752371 standard
0.056098 standard
0.0125331 standard
0.0126201 standard
0.0615782 standard
0.106522 standard
1.0 standard
0.053061 standard
0.0231491 standard
0.0111041 standard
0.0136703 standard
0.0712831 standard
0.0902271 standard
0.110051 standard
0.318629 standard
0.267339 standard
0.298596 standard
0.298596 standard
0.267339 standard
0.318613 standard
0.109961 standard
0.0902421 standard
0.0712872 standard
0.01599 standard
0.0165881 standard
0.0813012 standard
0.1152 standard
1.00001 standard
0.151972 standard
0.072091 standard
0.028004 standard
0.018048 standard
0.0878043 standard
0.106485 standard
0.138914 standard
0.358988 standard
0.293679 standard
0.322312 standard
0.322313 standard
0.29368 standard
0.358987 standard
0.138904 standard
0.106507 standard
0.0878655 standard
0.021922 standard
0.0220581 standard
0.104257 standard
0.127708 standard
0.776805 standard
1.0 standard
0.169377 standard
0.095202 standard
0.0331798 standard
0.0217461 standard
0.0230764 standard
0.225278 standard
0.234251 standard
0.626511 standard
0.443373 standard
0.443411 standard
0.62653 standard
0.234202 standard
0.225245 standard
0.0854676 standard
0.355496 standard
1.0 standard
0.471227 standard
0.80271 standard
0.160125 standard
0.356625 standard
0.0938178 standard
0.0861421 standard
0.275732 standard
0.673638 standard
0.429153 standard
0.429141 standard
0.668242 standard
0.275747 standard
0.445816 standard
1.00017 standard
0.378912 standard
0.589501 standard
0.409498 standard
0.120608 standard
0.121275 standard
0.326901 standard
0.742408 standard
0.437053 standard
0.444798 standard
0.734818 standard
0.326924 standard
0.522687 standard
1.00013 standard
0.353731 standard
0.541395 standard
0.418938 standard
0.176896 standard
0.389576 standard
0.855192 standard
0.49387 standard
0.493977 standard
0.855249 standard
0.389583 standard
0.66498 standard
1.00008 standard
0.365396 standard
0.626537 standard
0.613215 standard
0.249155 standard
0.41899 standard
0.903482 standard
0.511967 standard
0.502618 standard
0.895794 standard
0.410117 standard
0.741093 standard
0.250287 standard
1.00013 standard
0.388785 standard
0.350228 standard
0.618529 standard
0.709638 standard
0.295477 standard
0.429755 standard
0.907956 standard
0.502342 standard
0.492113 standard
0.907966 standard
0.420904 standard
0.768579 standard
0.246067 standard
1.00083 standard
0.379191 standard
0.332094 standard
0.594109 standard
0.727156 standard
0.318351 standard
0.430994 standard
0.916025 standard
0.498663 standard
0.50816 standard
0.916064 standard
0.430999 standard
0.78593 standard
0.265409 standard
1.00092 standard
0.383136 standard
0.328489 standard
0.591803 standard
0.732756 standard
0.327124 standard
0.42555 standard
0.909526 standard
0.498332 standard
0.498332 standard
0.909526 standard
0.42555 standard
0.78591 standard
0.304137 standard
1.0 standard
0.382547 standard
0.318448 standard
0.579619 standard
0.726101 standard
0.337675 standard
0.419575 standard
0.872295 standard
0.464681 standard
0.473893 standard
0.864438 standard
0.411438 standard
0.765168 standard
1.00012 standard
0.373894 standard
0.292445 standard
0.53882 standard
0.690491 standard
0.330204 standard
0.390897 standard
0.809067 standard
0.43855 standard
0.429219 standard
0.809076 standard
0.382442 standard
0.717379 standard
1.00129 standard
0.348085 standard
0.2688 standard
0.503827 standard
0.649907 standard
0.322008 standard
0.387141 standard
0.808658 standard
0.431932 standard
0.431891 standard
0.798175 standard
0.387187 standard
0.715449 standard
1.00325 standard
0.346928 standard
0.26309 standard
0.490399 standard
0.642516 standard
0.321239 standard
0.440706 standard
0.91606 standard
0.486827 standard
0.486827 standard
0.91606 standard
0.440706 standard
0.829743 standard
1.00011 standard
0.408578 standard
0.28988 standard
0.554329 standard
0.735919 standard
0.367116 standard
0.454938 standard
0.96164 standard
0.507049 standard
0.506976 standard
0.948383 standard
0.465875 standard
0.883187 standard
1.00553 standard
0.239687 standard
0.436108 standard
0.290395 standard
0.552277 standard
0.765802 standard
0.403162 standard
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