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)

DL-alpha-glycerol-phosphate

Simulation outputs:

InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01098
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1
Note 1 higher field - 31P decoupling
Note 2
Additional coupling constants
Spin Coupling constant
13 6.277
14 6.939

Sample description:

Compound Type Concentration
sn-Glycerol 3-phosphate Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 15 13 14
11 3.671 -11.661 4.886 0 0
12 0 3.601 5.99 0 0
15 0 0 3.848 7.122 4.598
13 0 0 0 3.774 -12.125
14 0 0 0 0 3.821

Spectra

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

Help

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PPM Amplitude Peak Type
3.57608 0.382321 standard
3.59049 0.436333 standard
3.60519 0.811901 standard
3.6196 0.903935 standard
3.65352 0.91318 standard
3.66484 1.00001 standard
3.68273 0.412253 standard
3.69401 0.431672 standard
3.73777 0.104756 standard
3.75488 0.278419 standard
3.76656 0.494085 standard
3.78297 0.790988 standard
3.79555 0.725375 standard
3.806 0.741894 standard
3.81258 0.700155 standard
3.82276 0.843595 standard
3.83168 0.62253 standard
3.8414 0.752488 standard
3.85104 0.705729 standard
3.8658 0.37961 standard
3.87764 0.148182 standard
3.8893 0.017306 standard
3.68661 1.0 standard
3.77887 0.721523 standard
4.18045 0.0174581 standard
3.48411 0.046181 standard
3.6116 0.585217 standard
3.66945 1.0 standard
3.74024 0.653591 standard
3.77688 0.829313 standard
3.84179 0.688742 standard
4.06797 0.0283863 standard
4.14003 0.009439 standard
3.45034 0.0323931 standard
3.51714 0.067771 standard
3.61758 0.777651 standard
3.66225 1.0 standard
3.79248 0.850887 standard
3.83738 0.746814 standard
3.91822 0.141258 standard
3.95897 0.0696582 standard
4.01084 0.0329694 standard
4.06827 0.00958112 standard
3.46799 0.0368361 standard
3.52775 0.069946 standard
3.62114 0.818219 standard
3.6586 1.0 standard
3.69979 0.291428 standard
3.78041 0.877769 standard
3.79502 0.939766 standard
3.81602 0.825968 standard
3.83533 0.830245 standard
3.90843 0.163576 standard
3.94645 0.0907364 standard
3.99175 0.039568 standard
4.04268 0.0106351 standard
3.4059 0.00953313 standard
3.48353 0.046391 standard
3.53584 0.0836434 standard
3.59111 0.358725 standard
3.62338 0.887168 standard
3.65678 1.0 standard
3.71128 0.291588 standard
3.78116 0.983569 standard
3.79791 0.980491 standard
3.81502 0.938415 standard
3.83443 0.925389 standard
3.84276 0.931336 standard
3.90103 0.184613 standard
3.93291 0.11445 standard
3.97634 0.0467642 standard
4.0223 0.011969 standard
4.04238 0.0104411 standard
3.54699 0.151707 standard
3.57491 0.190835 standard
3.60529 0.57842 standard
3.63342 0.906444 standard
3.63981 0.865237 standard
3.66297 0.806053 standard
3.6988 0.173601 standard
3.7205 0.235225 standard
3.74956 0.245349 standard
3.78536 0.785908 standard
3.81867 1.0 standard
3.84738 0.43352 standard
3.8701 0.279571 standard
3.88772 0.205872 standard
3.90995 0.0707311 standard
3.93308 0.0123493 standard
3.56632 0.265815 standard
3.57559 0.120479 standard
3.58606 0.333351 standard
3.60577 0.802408 standard
3.62406 0.89468 standard
3.64851 0.753597 standard
3.66428 0.885354 standard
3.68774 0.310856 standard
3.70239 0.342314 standard
3.72089 0.0974053 standard
3.74693 0.178491 standard
3.76153 0.387037 standard
3.78746 0.940509 standard
3.80342 0.770784 standard
3.81073 1.0 standard
3.82612 0.888852 standard
3.84199 0.635056 standard
3.8533 0.543282 standard
3.86497 0.296444 standard
3.87255 0.283512 standard
3.88825 0.109782 standard
3.906 0.0148411 standard
3.57604 0.382125 standard
3.59049 0.43684 standard
3.60519 0.812045 standard
3.6196 0.90413 standard
3.65348 0.912382 standard
3.66484 1.00001 standard
3.68273 0.412274 standard
3.69401 0.431691 standard
3.73776 0.10474 standard
3.75488 0.278461 standard
3.76655 0.494072 standard
3.78298 0.791321 standard
3.79555 0.725447 standard
3.80599 0.742301 standard
3.81259 0.70051 standard
3.82277 0.843873 standard
3.83168 0.622688 standard
3.8414 0.752906 standard
3.85104 0.705387 standard
3.86584 0.37641 standard
3.87764 0.148347 standard
3.88929 0.017329 standard
3.58144 0.472633 standard
3.59292 0.5262 standard
3.60462 0.76984 standard
3.60891 0.353292 standard
3.61137 0.347735 standard
3.61641 0.83625 standard
3.65644 0.919925 standard
3.66577 1.00046 standard
3.67968 0.426477 standard
3.6842 0.27218 standard
3.68919 0.448181 standard
3.74569 0.147859 standard
3.75925 0.315103 standard
3.76908 0.505532 standard
3.78231 0.780989 standard
3.79035 0.280519 standard
3.79617 0.556207 standard
3.79928 0.610069 standard
3.8086 0.580766 standard
3.81337 0.597263 standard
3.82224 0.682232 standard
3.83299 0.571016 standard
3.83879 0.747775 standard
3.84814 0.660983 standard
3.86187 0.370824 standard
3.87139 0.147014 standard
3.88057 0.016126 standard
3.58487 0.533979 standard
3.59459 0.592754 standard
3.60436 0.822127 standard
3.61395 0.85692 standard
3.65857 0.926539 standard
3.66646 1.00055 standard
3.67811 0.504032 standard
3.68576 0.522991 standard
3.75087 0.182663 standard
3.76215 0.377781 standard
3.77048 0.52843 standard
3.78135 0.811429 standard
3.79256 0.482236 standard
3.80275 0.469541 standard
3.81031 0.567252 standard
3.81415 0.579182 standard
3.82166 0.641709 standard
3.82624 0.262435 standard
3.83419 0.542298 standard
3.84031 0.697094 standard
3.84816 0.61679 standard
3.85927 0.393454 standard
3.86733 0.156351 standard
3.87474 0.0164325 standard
3.58727 0.586867 standard
3.59568 0.635743 standard
3.60401 0.905974 standard
3.6122 0.944819 standard
3.66018 0.929388 standard
3.667 1.00003 standard
3.6769 0.591449 standard
3.68352 0.613478 standard
3.75442 0.226416 standard
3.76397 0.421839 standard
3.7714 0.550103 standard
3.78078 0.852994 standard
3.78548 0.204366 standard
3.79029 0.511241 standard
3.80504 0.454999 standard
3.81155 0.564765 standard
3.81481 0.570709 standard
3.82132 0.663803 standard
3.8284 0.382801 standard
3.83297 0.555122 standard
3.83918 0.682683 standard
3.84796 0.610323 standard
3.85747 0.399409 standard
3.86436 0.158667 standard
3.87056 0.0162911 standard
3.58824 0.60997 standard
3.5961 0.652394 standard
3.60385 0.922146 standard
3.61154 0.961258 standard
3.66082 0.933016 standard
3.6672 1.00003 standard
3.67644 0.618393 standard
3.68268 0.635863 standard
3.75576 0.242058 standard
3.76475 0.430644 standard
3.7717 0.556423 standard
3.78049 0.850439 standard
3.78937 0.515154 standard
3.80598 0.455183 standard
3.81211 0.568635 standard
3.81509 0.570623 standard
3.82125 0.68112 standard
3.82792 0.355657 standard
3.83363 0.419599 standard
3.83726 0.488017 standard
3.84006 0.571886 standard
3.8479 0.618325 standard
3.8568 0.402964 standard
3.86327 0.161327 standard
3.86893 0.0163713 standard
3.58908 0.628911 standard
3.59647 0.66965 standard
3.60366 0.935389 standard
3.61097 0.968873 standard
3.66142 0.937224 standard
3.6674 1.00003 standard
3.67602 0.640115 standard
3.68193 0.661571 standard
3.75698 0.253798 standard
3.7654 0.448022 standard
3.77197 0.565395 standard
3.78025 0.846703 standard
3.78858 0.520192 standard
3.79686 0.0394622 standard
3.80684 0.456725 standard
3.81256 0.567929 standard
3.81538 0.570859 standard
3.82116 0.689903 standard
3.8274 0.348959 standard
3.83065 0.378989 standard
3.83593 0.483872 standard
3.84051 0.547955 standard
3.84784 0.622341 standard
3.85617 0.418514 standard
3.86228 0.165685 standard
3.59044 0.660424 standard
3.59704 0.698059 standard
3.60343 0.945917 standard
3.60995 0.977942 standard
3.66241 0.941619 standard
3.66775 1.00139 standard
3.67537 0.673988 standard
3.68066 0.693646 standard
3.75902 0.27262 standard
3.76645 0.485799 standard
3.77243 0.586082 standard
3.77975 0.853702 standard
3.78714 0.518115 standard
3.79746 0.0256683 standard
3.80822 0.459736 standard
3.81334 0.569924 standard
3.81582 0.572581 standard
3.82102 0.710256 standard
3.82657 0.359471 standard
3.82937 0.348152 standard
3.83445 0.44134 standard
3.84117 0.54588 standard
3.84777 0.650837 standard
3.85513 0.433194 standard
3.86059 0.175162 standard
3.59102 0.67057 standard
3.59726 0.709237 standard
3.60328 0.946201 standard
3.6095 0.970182 standard
3.66283 0.940347 standard
3.6679 1.00003 standard
3.6751 0.690974 standard
3.68017 0.703762 standard
3.75986 0.280574 standard
3.76694 0.492492 standard
3.77255 0.584028 standard
3.77951 0.841978 standard
3.78654 0.514821 standard
3.80882 0.45943 standard
3.81368 0.569001 standard
3.81601 0.57131 standard
3.82097 0.715274 standard
3.82625 0.365232 standard
3.82884 0.349974 standard
3.83356 0.39591 standard
3.83639 0.318559 standard
3.84148 0.548949 standard
3.84781 0.663598 standard
3.85472 0.444059 standard
3.8599 0.180637 standard
3.59154 0.685509 standard
3.59746 0.722609 standard
3.60318 0.949904 standard
3.60913 0.974429 standard
3.6632 0.943734 standard
3.66802 1.00033 standard
3.67487 0.706116 standard
3.67967 0.713852 standard
3.76062 0.288939 standard
3.76731 0.510823 standard
3.77269 0.594636 standard
3.77931 0.83727 standard
3.786 0.51473 standard
3.80939 0.4618 standard
3.814 0.569558 standard
3.81623 0.572899 standard
3.82093 0.728152 standard
3.82594 0.373122 standard
3.82836 0.355049 standard
3.8329 0.383257 standard
3.83693 0.297507 standard
3.84174 0.547983 standard
3.84783 0.684753 standard
3.85433 0.454621 standard
3.85921 0.185295 standard
3.59243 0.709802 standard
3.59783 0.739978 standard
3.60304 0.958172 standard
3.60841 0.976805 standard
3.66384 0.94987 standard
3.66827 1.00093 standard
3.67448 0.732306 standard
3.67885 0.731783 standard
3.76189 0.303583 standard
3.76801 0.526561 standard
3.77293 0.603946 standard
3.77894 0.837516 standard
3.78501 0.513245 standard
3.81032 0.464215 standard
3.81453 0.572837 standard
3.81654 0.57402 standard
3.82085 0.739667 standard
3.82543 0.388227 standard
3.82759 0.368742 standard
3.83174 0.367975 standard
3.83783 0.284316 standard
3.84222 0.553093 standard
3.84766 0.695587 standard
3.8537 0.478403 standard
3.85812 0.19505 standard
3.59377 0.756126 standard
3.59838 0.783747 standard
3.60274 0.986442 standard
3.6073 0.971986 standard
3.66493 0.967599 standard
3.66864 1.00307 standard
3.67386 0.771551 standard
3.67762 0.768147 standard
3.76391 0.327625 standard
3.76908 0.567225 standard
3.7732 0.613486 standard
3.77828 0.839425 standard
3.78343 0.511342 standard
3.81184 0.469951 standard
3.81539 0.574405 standard
3.81711 0.577106 standard
3.82076 0.768974 standard
3.82463 0.412829 standard
3.82641 0.394452 standard
3.82995 0.377051 standard
3.83922 0.275345 standard
3.84305 0.582532 standard
3.84766 0.726101 standard
3.85275 0.505894 standard
3.85644 0.211043 standard
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