Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

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)

Choline

Simulation outputs:

InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02577
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
pKa 13.9
Note 1 qm 19,20?17,18
Note 2
Note 3 coupling weird

Sample description:

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

Spin System Matrix

8 9 10 11 12 13 14 15 16 17 18 19 20
8 3.195 -12.5 -12.5 0 0 0 0 0 0 0 0 0 0
9 0 3.195 -12.5 0 0 0 0 0 0 0 0 0 0
10 0 0 3.195 0 0 0 0 0 0 0 0 0 0
11 0 0 0 3.195 -12.5 -12.5 0 0 0 0 0 0 0
12 0 0 0 0 3.195 -12.5 0 0 0 0 0 0 0
13 0 0 0 0 0 3.195 0 0 0 0 0 0 0
14 0 0 0 0 0 0 3.195 -12.5 -12.5 0 0 0 0
15 0 0 0 0 0 0 0 3.195 -12.5 0 0 0 0
16 0 0 0 0 0 0 0 0 3.195 0 0 0 0
17 0 0 0 0 0 0 0 0 0 3.514 -17.46 2.5 7.5
18 0 0 0 0 0 0 0 0 0 0 3.514 7.5 2.5
19 0 0 0 0 0 0 0 0 0 0 0 4.043 -14.867
20 0 0 0 0 0 0 0 0 0 0 0 0 4.062

Spectra

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

Help

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PPM Amplitude Peak Type
3.19498 1.0 standard
3.50426 0.063921 standard
3.5138 0.0755747 standard
3.52356 0.066074 standard
4.02026 0.00171413 standard
4.0435 0.0660982 standard
4.05305 0.0779161 standard
4.06281 0.0619853 standard
4.08632 0.00164912 standard
3.19499 1.0 standard
3.36514 0.0632881 standard
3.47335 0.0754571 standard
3.56311 0.0636621 standard
3.61533 0.089373 standard
3.95148 0.091049 standard
4.08523 0.0658141 standard
4.16765 0.0390811 standard
3.19498 1.0 standard
3.42827 0.053078 standard
3.49948 0.075889 standard
3.57938 0.0814174 standard
3.65109 0.0187091 standard
3.79918 0.00552013 standard
3.92167 0.0179551 standard
3.98793 0.0768201 standard
4.03385 0.0539241 standard
4.06896 0.0726761 standard
4.13482 0.0439121 standard
3.19498 1.0 standard
3.45029 0.054235 standard
3.50598 0.0761605 standard
3.53653 0.0547031 standard
3.56845 0.0803433 standard
3.74482 0.00391912 standard
3.82477 0.00384112 standard
3.85026 0.00357712 standard
3.99868 0.079158 standard
4.06159 0.07476 standard
4.11548 0.0482433 standard
3.19498 1.0 standard
3.45758 0.0550115 standard
3.50771 0.076194 standard
3.53296 0.0539243 standard
3.56327 0.078561 standard
3.7839 0.00331812 standard
3.87376 0.00290412 standard
4.00381 0.0776563 standard
4.05971 0.0753641 standard
4.10864 0.0498623 standard
3.19498 1.0 standard
3.46346 0.0558891 standard
3.50887 0.0762403 standard
3.53048 0.0534731 standard
3.55888 0.0771641 standard
3.76377 0.00219912 standard
3.80493 0.00217713 standard
3.89102 0.00263913 standard
4.00819 0.0764142 standard
4.05841 0.07574 standard
4.10298 0.0512214 standard
3.19498 1.0 standard
3.48924 0.0603919 standard
3.51275 0.0759827 standard
3.53744 0.0709232 standard
3.63998 0.00107513 standard
3.92802 0.000994125 standard
3.97097 0.00194413 standard
4.02964 0.0702031 standard
4.05425 0.0769294 standard
4.07772 0.0576083 standard
3.19498 1.0 standard
3.49765 0.0620251 standard
3.51347 0.075796 standard
3.52979 0.0688595 standard
3.99834 0.00182013 standard
4.03728 0.0678983 standard
4.05352 0.0773002 standard
4.06938 0.0600558 standard
3.19498 1.0 standard
3.50177 0.062867 standard
3.51368 0.0756263 standard
3.52597 0.0675222 standard
4.01193 0.00177112 standard
4.0412 0.0669918 standard
4.05324 0.0778221 standard
4.06529 0.0609334 standard
3.19498 1.0 standard
3.50426 0.0639159 standard
3.5138 0.0755637 standard
3.52356 0.0660679 standard
4.02026 0.00171313 standard
4.0435 0.0660921 standard
4.05305 0.0779052 standard
4.06281 0.0619794 standard
4.08632 0.00164812 standard
3.19498 1.0 standard
3.50593 0.064267 standard
3.51391 0.0750818 standard
3.52204 0.0648049 standard
3.54372 0.001467 standard
4.02552 0.00173113 standard
4.04506 0.0651567 standard
4.053 0.0781929 standard
4.06115 0.0627506 standard
3.19498 1.0 standard
3.50711 0.0641299 standard
3.51397 0.0751244 standard
3.52086 0.0641896 standard
3.53974 0.00154504 standard
4.02949 0.00170925 standard
4.04619 0.0642699 standard
4.05294 0.0788024 standard
4.05997 0.0633315 standard
3.19498 1.0 standard
3.5075 0.0641521 standard
3.51397 0.0743045 standard
3.52041 0.06331 standard
3.53812 0.00157925 standard
4.03107 0.00171212 standard
4.04669 0.0642484 standard
4.05301 0.0786382 standard
4.05954 0.0638036 standard
4.07511 0.00167912 standard
3.19498 1.0 standard
3.50794 0.0639715 standard
3.51397 0.0748493 standard
3.52002 0.0622877 standard
3.5367 0.00164912 standard
4.03266 0.00167712 standard
4.04708 0.0640372 standard
4.053 0.0791602 standard
4.05915 0.0637958 standard
4.07382 0.00167725 standard
3.19498 1.0 standard
3.50863 0.0641171 standard
3.51397 0.0739103 standard
3.51933 0.0616259 standard
3.5343 0.001732 standard
4.03484 0.00166713 standard
4.04771 0.0641024 standard
4.05294 0.0799772 standard
4.05841 0.0642134 standard
4.07149 0.00167 standard
3.19498 1.0 standard
3.50892 0.0639094 standard
3.51403 0.0730168 standard
3.51907 0.0601356 standard
3.53323 0.00178825 standard
4.03574 0.00166612 standard
4.048 0.0640003 standard
4.05294 0.080284 standard
4.05812 0.064088 standard
4.0705 0.001668 standard
3.19498 1.0 standard
3.50916 0.0642213 standard
3.51403 0.0727726 standard
3.51877 0.0598935 standard
3.53236 0.00182713 standard
4.03658 0.001661 standard
4.0483 0.064176 standard
4.05294 0.0806141 standard
4.05792 0.0637824 standard
4.06966 0.00167325 standard
3.19498 1.0 standard
3.49067 0.000824025 standard
3.50961 0.0631418 standard
3.51402 0.071979 standard
3.51837 0.0586022 standard
3.5307 0.00194538 standard
4.03812 0.00167013 standard
4.04869 0.0635048 standard
4.05294 0.0817486 standard
4.05749 0.0639922 standard
4.06807 0.00167625 standard
3.19498 1.0 standard
3.49422 0.000841018 standard
3.50435 0.00388702 standard
3.51035 0.0616744 standard
3.51404 0.0677588 standard
3.51752 0.0535458 standard
3.52827 0.00216644 standard
4.0405 0.00167113 standard
4.04938 0.063345 standard
4.05294 0.082227 standard
4.0568 0.0640029 standard
4.06579 0.00167762 standard
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