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 simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Dopamine

Simulation outputs:

InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01120
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Note 1 Fun one
Note 2 Oscar Li

Sample description:

Compound Type Concentration
Dopamine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 15 16 17 18
12 6.745 8.127 0 0 0 0 2.148
13 0 6.9 0 0 0 0 0
14 0 0 2.868 -12.4 7.324 7.324 0
15 0 0 0 2.868 7.324 7.324 0
16 0 0 0 0 3.215 -12.4 0
17 0 0 0 0 0 3.215 0
18 0 0 0 0 0 0 6.852

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
2.85319 0.47132 standard
2.86785 1.00024 standard
2.88245 0.556794 standard
3.20064 0.556794 standard
3.21524 1.00024 standard
3.22989 0.47132 standard
6.73426 0.255827 standard
6.73851 0.27245 standard
6.75052 0.312886 standard
6.75477 0.336864 standard
6.85021 0.605572 standard
6.85445 0.56599 standard
6.89205 0.619797 standard
6.90832 0.504043 standard
2.60629 0.0535952 standard
2.70411 0.107486 standard
2.8666 0.473137 standard
2.97367 0.401914 standard
2.99787 0.504455 standard
3.08521 0.504113 standard
3.10952 0.401401 standard
3.21648 0.473147 standard
3.37895 0.107674 standard
3.47681 0.0536054 standard
6.56893 0.0359012 standard
6.61639 0.0396801 standard
6.81025 0.635801 standard
6.84215 1.0 standard
7.04559 0.051926 standard
7.05612 0.054006 standard
2.70744 0.121171 standard
2.75362 0.162009 standard
2.80375 0.174627 standard
2.86774 0.605276 standard
2.95201 0.496949 standard
2.97164 0.591686 standard
3.11144 0.591686 standard
3.13107 0.496947 standard
3.21533 0.604536 standard
3.27943 0.174618 standard
3.32946 0.16203 standard
3.37564 0.121179 standard
6.63461 0.0851755 standard
6.66706 0.108737 standard
6.7667 0.273509 standard
6.79879 0.678654 standard
6.84137 0.901308 standard
6.85824 1.0 standard
6.99271 0.156099 standard
2.75398 0.133007 standard
2.78046 0.15843 standard
2.83391 0.200592 standard
2.86791 0.516058 standard
2.93733 0.397505 standard
2.95154 0.446685 standard
3.13155 0.446685 standard
3.14576 0.397505 standard
3.21517 0.51603 standard
3.24927 0.200421 standard
3.30273 0.158463 standard
3.32911 0.13306 standard
6.66571 0.097788 standard
6.69057 0.124245 standard
6.76574 0.265607 standard
6.79063 0.507679 standard
6.84222 0.628469 standard
6.8649 1.00001 standard
6.96549 0.193949 standard
2.76867 0.152161 standard
2.78956 0.174945 standard
2.84182 0.233765 standard
2.86792 0.545427 standard
2.93166 0.407532 standard
2.9438 0.448016 standard
3.13939 0.448719 standard
3.15142 0.408335 standard
3.21515 0.544627 standard
3.24126 0.233981 standard
3.29352 0.17495 standard
3.31441 0.152164 standard
6.67571 0.11333 standard
6.69801 0.142859 standard
6.76491 0.286362 standard
6.78726 0.491186 standard
6.84277 0.633544 standard
6.86641 1.00005 standard
6.95692 0.228895 standard
2.78019 0.195145 standard
2.79708 0.218586 standard
2.84748 0.307052 standard
2.86793 0.656451 standard
2.9269 0.479722 standard
2.93714 0.518146 standard
3.14594 0.517129 standard
3.15629 0.478585 standard
3.21515 0.656354 standard
3.23571 0.30631 standard
3.2861 0.218711 standard
3.30289 0.195303 standard
6.68354 0.146735 standard
6.70377 0.184325 standard
6.76399 0.346616 standard
6.78433 0.547513 standard
6.8434 0.735029 standard
6.86892 1.00001 standard
6.95025 0.301387 standard
2.82799 0.391522 standard
2.8316 0.400267 standard
2.86543 0.915701 standard
2.8678 1.00012 standard
2.90141 0.639605 standard
2.90379 0.646821 standard
3.17929 0.646821 standard
3.18167 0.639605 standard
3.21528 1.00012 standard
3.21766 0.915702 standard
3.25149 0.400268 standard
3.25509 0.391522 standard
6.71652 0.28094 standard
6.72709 0.327596 standard
6.75709 0.456678 standard
6.76756 0.558117 standard
6.8473 0.878634 standard
6.8578 0.736712 standard
6.88218 0.968198 standard
6.9227 0.57446 standard
2.84269 0.421973 standard
2.84331 0.423458 standard
2.86753 1.00007 standard
2.8917 0.602531 standard
3.19149 0.602575 standard
3.21555 1.00008 standard
3.24 0.434195 standard
6.72663 0.271159 standard
6.73364 0.302504 standard
6.75371 0.378845 standard
6.76072 0.430492 standard
6.84887 0.727715 standard
6.85598 0.647865 standard
6.88744 0.771848 standard
6.91452 0.547718 standard
2.84938 0.441163 standard
2.86769 1.0001 standard
2.88597 0.576897 standard
3.19716 0.56026 standard
3.21539 1.00011 standard
3.23376 0.455165 standard
6.73138 0.259456 standard
6.73672 0.282884 standard
6.75172 0.334966 standard
6.75705 0.367448 standard
6.84971 0.647366 standard
6.85505 0.591759 standard
6.89032 0.670271 standard
6.9106 0.517175 standard
2.85319 0.471349 standard
2.86785 1.00024 standard
2.88245 0.556799 standard
3.20064 0.556799 standard
3.21524 1.00024 standard
3.22989 0.471349 standard
6.73426 0.255888 standard
6.73851 0.272534 standard
6.75052 0.313109 standard
6.75477 0.336883 standard
6.85021 0.606068 standard
6.85445 0.565977 standard
6.89205 0.620481 standard
6.90832 0.503907 standard
2.85572 0.462254 standard
2.86794 1.00043 standard
2.88017 0.549284 standard
3.20302 0.54936 standard
3.21514 1.00047 standard
3.22737 0.462259 standard
6.73604 0.253385 standard
6.7396 0.267239 standard
6.74963 0.301305 standard
6.75319 0.317182 standard
6.85055 0.57796 standard
6.85411 0.549076 standard
6.89334 0.590264 standard
6.90683 0.496435 standard
2.8575 0.483579 standard
2.86799 1.0012 standard
2.87843 0.544852 standard
3.20465 0.544852 standard
3.21509 1.0012 standard
3.22558 0.483579 standard
6.73743 0.258506 standard
6.74039 0.263055 standard
6.74903 0.295027 standard
6.7521 0.307879 standard
6.8508 0.566914 standard
6.85386 0.549699 standard
6.89424 0.575737 standard
6.90584 0.496049 standard
2.85825 0.492896 standard
2.86801 1.00454 standard
2.87773 0.534461 standard
3.20535 0.534459 standard
3.21507 1.00452 standard
3.22489 0.478087 standard
6.73792 0.257544 standard
6.74079 0.261422 standard
6.74874 0.296351 standard
6.7516 0.299349 standard
6.8509 0.556977 standard
6.85376 0.550262 standard
6.89453 0.568556 standard
6.90539 0.491496 standard
2.85889 0.479856 standard
2.86802 1.00494 standard
2.87719 0.551246 standard
3.20594 0.532627 standard
3.21507 1.00494 standard
3.22424 0.496605 standard
6.73832 0.260862 standard
6.74099 0.264449 standard
6.74854 0.297416 standard
6.7512 0.300352 standard
6.851 0.560988 standard
6.85366 0.554558 standard
6.89483 0.570253 standard
6.90505 0.500456 standard
2.85993 0.480094 standard
2.86806 1.0 standard
2.8762 0.52678 standard
3.20689 0.52678 standard
3.21502 1.0 standard
3.22315 0.480094 standard
6.73911 0.254878 standard
6.74148 0.257482 standard
6.74814 0.286449 standard
6.75051 0.288548 standard
6.8511 0.54294 standard
6.85347 0.537387 standard
6.89543 0.547901 standard
6.90445 0.488711 standard
2.86033 0.481219 standard
2.86806 1.0 standard
2.87575 0.540909 standard
3.20733 0.540909 standard
3.21502 1.0 standard
3.22275 0.481219 standard
6.73941 0.256241 standard
6.74168 0.259545 standard
6.74794 0.286557 standard
6.75021 0.2885 standard
6.85119 0.544352 standard
6.85347 0.53906 standard
6.89562 0.54902 standard
6.90415 0.491861 standard
2.86073 0.48226 standard
2.86806 0.999971 standard
2.8754 0.524275 standard
3.20773 0.541312 standard
3.21502 1.0 standard
3.22236 0.482264 standard
6.73971 0.259098 standard
6.74188 0.259835 standard
6.74784 0.286743 standard
6.75001 0.288764 standard
6.85119 0.544779 standard
6.85337 0.542187 standard
6.89582 0.549605 standard
6.90396 0.495241 standard
2.86142 0.486576 standard
2.86809 1.00317 standard
2.87476 0.525071 standard
3.20838 0.505435 standard
3.21502 0.986545 standard
3.22171 0.505475 standard
6.7402 0.259049 standard
6.74218 0.260279 standard
6.74754 0.285691 standard
6.74952 0.284598 standard
6.85129 0.540974 standard
6.85327 0.541107 standard
6.89622 0.544443 standard
6.90356 0.495415 standard
2.86246 0.502004 standard
2.86811 1.01504 standard
2.87377 0.518401 standard
3.20942 0.518558 standard
3.21497 1.01511 standard
3.22062 0.502014 standard
6.7409 0.26007 standard
6.74258 0.260991 standard
6.74715 0.282516 standard
6.74883 0.281495 standard
6.85149 0.538805 standard
6.85317 0.53869 standard
6.89672 0.538899 standard
6.90296 0.497273 standard
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