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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

2-Chloroethanol

Simulation outputs:

InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02773
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
Note 1 5,6?7,8
Note 2 lineshape?

Sample description:

Compound Type Concentration
2-chloroethanol 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
5 3.837 -12.455 6.928 3.333
6 0 3.837 3.333 6.928
7 0 0 3.68 -12.445
8 0 0 0 3.68

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
3.66691 0.71524 standard
3.67896 1.00013 standard
3.68416 0.69752 standard
3.69224 0.971041 standard
3.7415 0.014593 standard
3.77621 0.014602 standard
3.82543 0.975858 standard
3.83352 0.700144 standard
3.83865 0.99884 standard
3.85075 0.710508 standard
3.56966 0.0955061 standard
3.75871 1.0 standard
3.94805 0.0955051 standard
3.56143 0.105298 standard
3.60469 0.219242 standard
3.64897 0.272244 standard
3.73635 1.0 standard
3.78126 0.999817 standard
3.86868 0.272271 standard
3.91302 0.21918 standard
3.95612 0.10541 standard
3.5971 0.175552 standard
3.65573 0.397808 standard
3.67864 0.466973 standard
3.72805 1.0 standard
3.78957 0.997625 standard
3.83888 0.46747 standard
3.86202 0.397384 standard
3.9207 0.175292 standard
3.62743 0.292326 standard
3.65738 0.473618 standard
3.67654 0.499288 standard
3.69979 0.652186 standard
3.72465 1.0 standard
3.79299 0.997539 standard
3.81778 0.653095 standard
3.84105 0.498982 standard
3.86041 0.473796 standard
3.89018 0.292505 standard
3.63152 0.318114 standard
3.65919 0.559142 standard
3.67554 0.536183 standard
3.69745 0.656319 standard
3.72165 0.997148 standard
3.79605 1.0 standard
3.82029 0.655492 standard
3.8422 0.536708 standard
3.85841 0.558703 standard
3.8862 0.317922 standard
3.65328 0.538335 standard
3.67443 0.897509 standard
3.68856 0.69087 standard
3.70143 1.0 standard
3.7185 0.237179 standard
3.79923 0.237716 standard
3.81623 0.999427 standard
3.8291 0.690456 standard
3.84314 0.899938 standard
3.86444 0.537966 standard
3.66232 0.655599 standard
3.678 0.974369 standard
3.68558 0.688947 standard
3.69588 0.996035 standard
3.75682 0.0279011 standard
3.76078 0.0278999 standard
3.82178 1.0001 standard
3.83209 0.68934 standard
3.83968 0.970239 standard
3.85533 0.651743 standard
3.66691 0.715169 standard
3.67896 1.00013 standard
3.68416 0.697596 standard
3.69224 0.971011 standard
3.7415 0.014599 standard
3.77621 0.014608 standard
3.82543 0.975797 standard
3.83352 0.70013 standard
3.83865 0.998583 standard
3.85081 0.714241 standard
3.66961 0.736445 standard
3.67936 1.00028 standard
3.68333 0.69265 standard
3.68992 0.944866 standard
3.72938 0.0117145 standard
3.78824 0.0117116 standard
3.82769 0.944195 standard
3.83436 0.694922 standard
3.83824 0.998585 standard
3.84806 0.74066 standard
3.67142 0.759183 standard
3.67964 0.99872 standard
3.6827 0.698978 standard
3.68839 0.925352 standard
3.82927 0.930557 standard
3.83487 0.693384 standard
3.83801 1.00001 standard
3.84624 0.754862 standard
3.67266 0.769163 standard
3.67976 1.00045 standard
3.68235 0.693503 standard
3.68726 0.911788 standard
3.83041 0.916432 standard
3.83533 0.694864 standard
3.83791 0.997441 standard
3.84496 0.769775 standard
3.6732 0.776497 standard
3.67988 1.00021 standard
3.68205 0.706103 standard
3.68681 0.909698 standard
3.8309 0.911444 standard
3.83545 0.694471 standard
3.83785 0.999392 standard
3.84446 0.772672 standard
3.67364 0.769732 standard
3.67987 0.993856 standard
3.68205 0.692528 standard
3.68642 0.899181 standard
3.83129 0.899638 standard
3.83572 0.698769 standard
3.83779 1.00017 standard
3.84402 0.775381 standard
3.67438 0.783341 standard
3.67993 1.00024 standard
3.68573 0.891014 standard
3.83199 0.893668 standard
3.83591 0.69029 standard
3.83775 0.993239 standard
3.84328 0.786278 standard
3.67468 0.786824 standard
3.67993 1.00025 standard
3.68543 0.888931 standard
3.83223 0.895316 standard
3.83769 1.00023 standard
3.84299 0.789462 standard
3.67497 0.789296 standard
3.67993 0.999728 standard
3.68519 0.88193 standard
3.83253 0.885363 standard
3.83769 1.00027 standard
3.84269 0.792369 standard
3.67542 0.798798 standard
3.67998 1.00038 standard
3.68148 0.684148 standard
3.68469 0.876495 standard
3.83292 0.87347 standard
3.83768 0.989123 standard
3.8422 0.801787 standard
3.67621 0.810151 standard
3.68004 0.992989 standard
3.684 0.873007 standard
3.83361 0.871857 standard
3.83763 1.00024 standard
3.84151 0.807552 standard
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