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

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Metoclopramide

Simulation outputs:

InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02049
Temperature 298 K
pH 7.4
InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
Note 1
Note 2 38 @7.9 is multiplet (35/37 Cl isotope shifts?)

Sample description:

Compound Type Concentration
Metoclopramide Solute 100mM
methanol Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

21 22 23 30 31 32 33 24 25 26 36 37 34 35 38 39 27 28 29
21 1.472 -12.5 -12.5 7.258 7.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22 0 1.472 -12.5 7.258 7.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23 0 0 1.472 7.258 7.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0
30 0 0 0 3.397 -12.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0
31 0 0 0 0 3.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0
32 0 0 0 0 0 3.397 -12.4 7.258 7.258 7.258 0 0 0 0 0 0 0 0 0
33 0 0 0 0 0 0 3.397 7.258 7.258 7.258 0 0 0 0 0 0 0 0 0
24 0 0 0 0 0 0 0 1.472 -12.5 -12.5 0 0 0 0 0 0 0 0 0
25 0 0 0 0 0 0 0 0 1.472 -12.5 0 0 0 0 0 0 0 0 0
26 0 0 0 0 0 0 0 0 0 1.472 0 0 0 0 0 0 0 0 0
36 0 0 0 0 0 0 0 0 0 0 3.454 -12.4 6.074 6.074 0 0 0 0 0
37 0 0 0 0 0 0 0 0 0 0 0 3.454 6.074 6.074 0 0 0 0 0
34 0 0 0 0 0 0 0 0 0 0 0 0 3.885 -12.4 0 0 0 0 0
35 0 0 0 0 0 0 0 0 0 0 0 0 0 3.885 0 0 0 0 0
38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.973 0.1 0 0 0
39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.67 0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.081 -11.5 -11.5
28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.081 -11.5
29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.081

Spectra

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PPM Amplitude Peak Type
0.511476 standard
1.0006 standard
0.511476 standard
0.175769 standard
0.504343 standard
0.504926 standard
0.177871 standard
0.16938 standard
0.33578 standard
0.180196 standard
0.180028 standard
0.333559 standard
0.165524 standard
0.983641 standard
0.325474 standard
0.325584 standard
0.34461 standard
0.853524 standard
0.51109 standard
0.190462 standard
0.502486 standard
0.461307 standard
0.311082 standard
0.153623 standard
0.265827 standard
0.25006 standard
0.128448 standard
1.0 standard
0.315016 standard
0.314792 standard
0.416808 standard
0.953733 standard
0.538039 standard
0.197827 standard
0.559181 standard
0.635081 standard
0.263498 standard
0.182605 standard
0.225382 standard
0.254413 standard
0.11339 standard
0.123636 standard
1.0 standard
0.328942 standard
0.328912 standard
0.449364 standard
0.981816 standard
0.539643 standard
0.196441 standard
0.554584 standard
0.71109 standard
0.306204 standard
0.212425 standard
0.268779 standard
0.110391 standard
1.0 standard
0.330731 standard
0.330302 standard
0.457925 standard
0.989856 standard
0.5397 standard
0.195262 standard
0.538109 standard
0.680307 standard
0.347932 standard
0.208288 standard
0.278115 standard
0.114848 standard
1.0 standard
0.330709 standard
0.330844 standard
0.467453 standard
0.994971 standard
0.5404 standard
0.194705 standard
0.528304 standard
0.606887 standard
0.35664 standard
0.206044 standard
0.286057 standard
0.11949 standard
1.0 standard
0.331122 standard
0.330938 standard
0.49942 standard
1.00005 standard
0.521487 standard
0.181264 standard
0.510163 standard
0.55625 standard
0.488728 standard
0.199586 standard
0.192215 standard
0.321888 standard
0.146946 standard
0.988469 standard
0.328447 standard
0.327701 standard
0.507665 standard
1.00021 standard
0.512382 standard
0.176169 standard
0.502553 standard
0.50938 standard
0.330772 standard
0.338436 standard
0.189511 standard
0.186618 standard
0.329173 standard
0.156494 standard
0.98425 standard
0.326702 standard
0.326945 standard
0.511053 standard
1.00038 standard
0.511527 standard
0.175809 standard
0.502351 standard
0.508247 standard
0.183258 standard
0.17216 standard
0.335716 standard
0.18491 standard
0.183112 standard
0.331674 standard
0.163259 standard
0.983423 standard
0.325603 standard
0.325756 standard
0.510699 standard
1.0006 standard
0.510381 standard
0.175741 standard
0.503783 standard
0.504937 standard
0.177863 standard
0.169124 standard
0.335721 standard
0.180315 standard
0.179726 standard
0.333285 standard
0.165726 standard
0.983237 standard
0.325398 standard
0.325589 standard
0.510643 standard
1.0 standard
0.510643 standard
0.175675 standard
0.503846 standard
0.502223 standard
0.176227 standard
0.171435 standard
0.335527 standard
0.177072 standard
0.176539 standard
0.333821 standard
0.169657 standard
0.982542 standard
0.326651 standard
0.326561 standard
0.511034 standard
1.0 standard
0.511033 standard
0.175612 standard
0.503753 standard
0.503919 standard
0.176193 standard
0.171831 standard
0.336177 standard
0.175948 standard
0.176139 standard
0.333686 standard
0.171024 standard
0.982264 standard
0.326325 standard
0.326565 standard
0.511431 standard
1.0 standard
0.511431 standard
0.175625 standard
0.504329 standard
0.504224 standard
0.17605 standard
0.172595 standard
0.336233 standard
0.174866 standard
0.174048 standard
0.334689 standard
0.172131 standard
0.983339 standard
0.326456 standard
0.326731 standard
0.510988 standard
1.0 standard
0.51079 standard
0.175362 standard
0.503736 standard
0.503582 standard
0.17599 standard
0.172361 standard
0.335461 standard
0.174841 standard
0.173773 standard
0.334296 standard
0.171452 standard
0.982964 standard
0.326438 standard
0.326737 standard
0.510759 standard
1.0 standard
0.510759 standard
0.175655 standard
0.503542 standard
0.503283 standard
0.175571 standard
0.173126 standard
0.33533 standard
0.174351 standard
0.173751 standard
0.334667 standard
0.17265 standard
0.982602 standard
0.326366 standard
0.326469 standard
0.511849 standard
1.0 standard
0.512442 standard
0.175899 standard
0.504361 standard
0.503253 standard
0.175677 standard
0.173297 standard
0.335663 standard
0.174157 standard
0.174221 standard
0.335341 standard
0.172748 standard
0.983017 standard
0.326388 standard
0.326755 standard
0.511562 standard
1.0 standard
0.508798 standard
0.175627 standard
0.503963 standard
0.501477 standard
0.175326 standard
0.173466 standard
0.335167 standard
0.173073 standard
0.173032 standard
0.334191 standard
0.17287 standard
0.981561 standard
0.326087 standard
0.325832 standard
0.511186 standard
1.0 standard
0.508828 standard
0.175859 standard
0.503325 standard
0.504669 standard
0.175437 standard
0.173468 standard
0.336221 standard
0.1735 standard
0.172899 standard
0.334638 standard
0.173669 standard
0.982613 standard
0.325888 standard
0.326307 standard
0.511683 standard
1.0 standard
0.509662 standard
0.175512 standard
0.501997 standard
0.503894 standard
0.175708 standard
0.173741 standard
0.336186 standard
0.173868 standard
0.173423 standard
0.335652 standard
0.172556 standard
0.98247 standard
0.325643 standard
0.325385 standard
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