Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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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)

Trans-2-Hydroxycinnamic-acid

Simulation outputs:

InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01832
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
Note 1 no qm
Note 2 15,16?
Note 3 14.13?
Note 4 17,18?

Sample description:

Compound Type Concentration
trans-2-Hydroxycinnamic acid Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

14 13 15 16 17 18
14 6.98 6.772 1.088 7.882 0 0
13 0 7.286 8.349 1.301 0 0
15 0 0 6.954 0 0 0
16 0 0 0 7.579 0 0
17 0 0 0 0 7.649 16.098
18 0 0 0 0 0 6.533

Spectra

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

Help

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PPM Amplitude Peak Type
0.87012 standard
0.921321 standard
0.673235 standard
1.00003 standard
0.659498 standard
0.392279 standard
0.359685 standard
0.363326 standard
0.594965 standard
0.304457 standard
0.300829 standard
0.650763 standard
0.653345 standard
0.62793 standard
0.62495 standard
0.923733 standard
0.87103 standard
3.3125e-05 standard
0.284422 standard
0.597508 standard
0.185964 standard
0.213112 standard
0.508462 standard
0.514189 standard
0.539837 standard
0.474787 standard
0.444318 standard
0.178258 standard
0.207263 standard
1.0 standard
0.151053 standard
0.204841 standard
0.159191 standard
0.290712 standard
1.8125e-05 standard
0.396927 standard
0.640092 standard
0.289374 standard
0.289689 standard
0.446052 standard
0.623169 standard
0.427834 standard
0.326004 standard
0.372017 standard
0.182804 standard
0.257702 standard
0.1291 standard
0.136509 standard
1.0 standard
0.291339 standard
0.234795 standard
0.403527 standard
1.3125e-05 standard
0.556893 standard
0.79504 standard
0.485287 standard
0.662938 standard
0.867152 standard
0.470872 standard
0.381141 standard
0.419561 standard
0.247682 standard
0.372605 standard
0.155587 standard
0.149245 standard
1.0 standard
0.414887 standard
0.344428 standard
0.564059 standard
1.1125e-05 standard
0.617521 standard
0.846238 standard
0.581334 standard
0.983743 standard
0.481647 standard
0.397715 standard
0.431964 standard
0.274675 standard
0.416611 standard
0.173733 standard
0.167311 standard
0.69483 standard
1.0 standard
0.467272 standard
0.624583 standard
9.125e-06 standard
0.615853 standard
0.816448 standard
0.614498 standard
1.00001 standard
0.448616 standard
0.377027 standard
0.404919 standard
0.275164 standard
0.418299 standard
0.171676 standard
0.167447 standard
0.647581 standard
0.9542 standard
0.476718 standard
0.622136 standard
2.125e-06 standard
0.547138 standard
0.630614 standard
0.516246 standard
1.00002 standard
0.297163 standard
0.263456 standard
0.271576 standard
0.38321 standard
0.174465 standard
0.171055 standard
0.456523 standard
0.752295 standard
0.549494 standard
1.125e-06 standard
0.897719 standard
0.986773 standard
0.711633 standard
0.445998 standard
0.950078 standard
0.753432 standard
0.440182 standard
0.398573 standard
0.403328 standard
0.63099 standard
0.300794 standard
0.296284 standard
0.68693 standard
0.685672 standard
0.661961 standard
0.65715 standard
1.0 standard
0.899857 standard
1.125e-06 standard
0.904864 standard
0.971772 standard
0.700007 standard
1.0 standard
0.69974 standard
0.423991 standard
0.387829 standard
0.391573 standard
0.622781 standard
0.310276 standard
0.306101 standard
0.687129 standard
0.689133 standard
0.655262 standard
0.651762 standard
0.976592 standard
0.90625 standard
0.870248 standard
0.921441 standard
0.673242 standard
1.00003 standard
0.659507 standard
0.392265 standard
0.359665 standard
0.363309 standard
0.594974 standard
0.304457 standard
0.300828 standard
0.650752 standard
0.653334 standard
0.627926 standard
0.624946 standard
0.923851 standard
0.871158 standard
0.951904 standard
0.998377 standard
0.73977 standard
0.839249 standard
0.446612 standard
0.714052 standard
0.422805 standard
0.383211 standard
0.387348 standard
0.646917 standard
0.334312 standard
0.330179 standard
0.706423 standard
0.709508 standard
0.687632 standard
0.684979 standard
1.0 standard
0.952634 standard
0.958883 standard
0.998888 standard
0.752801 standard
0.810311 standard
0.416689 standard
0.715432 standard
0.416759 standard
0.379321 standard
0.383466 standard
0.652202 standard
0.337981 standard
0.333832 standard
0.692306 standard
0.695597 standard
0.695874 standard
0.692606 standard
1.0 standard
0.959447 standard
0.999037 standard
0.999041 standard
0.748334 standard
0.808459 standard
0.406903 standard
0.729059 standard
0.413089 standard
0.383166 standard
0.387581 standard
0.660984 standard
0.344536 standard
0.340105 standard
0.701869 standard
0.70523 standard
0.705452 standard
0.702114 standard
1.0 standard
0.999548 standard
0.999209 standard
0.999213 standard
0.750291 standard
0.816584 standard
0.402885 standard
0.730336 standard
0.424153 standard
0.390774 standard
0.394434 standard
0.663747 standard
0.344767 standard
0.340284 standard
0.699758 standard
0.703233 standard
0.703411 standard
0.699958 standard
1.0 standard
0.99963 standard
0.999413 standard
0.999416 standard
0.762705 standard
0.80918 standard
0.403623 standard
0.730732 standard
0.403698 standard
0.379598 standard
0.38413 standard
0.662397 standard
0.348008 standard
0.343539 standard
0.70177 standard
0.705089 standard
0.726464 standard
0.723956 standard
1.0 standard
0.999743 standard
0.999447 standard
0.999449 standard
0.746766 standard
0.817625 standard
0.393569 standard
0.735803 standard
0.407054 standard
0.393844 standard
0.396857 standard
0.663641 standard
0.350929 standard
0.346672 standard
0.706283 standard
0.709428 standard
0.70953 standard
0.706399 standard
1.0 standard
0.999783 standard
0.999553 standard
0.999555 standard
0.758498 standard
0.798725 standard
0.398042 standard
0.735188 standard
0.412012 standard
0.384025 standard
0.387985 standard
0.658734 standard
0.355127 standard
0.351169 standard
0.713724 standard
0.716671 standard
0.716757 standard
0.713821 standard
1.0 standard
0.999815 standard
0.999605 standard
0.999606 standard
0.759203 standard
0.794894 standard
0.399722 standard
0.73058 standard
0.407547 standard
0.37958 standard
0.383754 standard
0.645472 standard
0.358521 standard
0.352128 standard
0.709082 standard
0.712182 standard
0.712242 standard
0.709154 standard
1.0 standard
0.999863 standard
0.999728 standard
0.999729 standard
0.793527 standard
0.794415 standard
0.412082 standard
0.734837 standard
0.392545 standard
0.367735 standard
0.371495 standard
0.665267 standard
0.370779 standard
0.367208 standard
0.713878 standard
0.716696 standard
0.716732 standard
0.713918 standard
1.0 standard
0.999918 standard
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