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)

Acetylcholine

Simulation outputs:

InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01670
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Acetylcholine 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26
11 2.136 -12.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12 0 2.136 0 0 0 0 0 0 0 0 0 0 0 0 0 0
13 0 0 2.136 0 0 0 0 0 0 0 0 0 0 0 0 0
14 0 0 0 3.208 -12.4 0 0 0 0 0 0 0 0 0 0 0
15 0 0 0 0 3.208 0 0 0 0 0 0 0 0 0 0 0
16 0 0 0 0 0 3.208 0 0 0 0 0 0 0 0 0 0
17 0 0 0 0 0 0 3.208 -12.4 0 0 0 0 0 0 0 0
18 0 0 0 0 0 0 0 3.208 0 0 0 0 0 0 0 0
19 0 0 0 0 0 0 0 0 3.208 0 0 0 0 0 0 0
20 0 0 0 0 0 0 0 0 0 3.208 -12.4 0 0 0 0 0
21 0 0 0 0 0 0 0 0 0 0 3.208 0 0 0 0 0
22 0 0 0 0 0 0 0 0 0 0 0 3.208 0 0 0 0
23 0 0 0 0 0 0 0 0 0 0 0 0 3.725 -10.624 1.758 7.924
24 0 0 0 0 0 0 0 0 0 0 0 0 0 3.725 5.847 3.409
25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.543 -10.267
26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.543

Spectra

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

Help

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PPM Amplitude Peak Type
2.13617 0.376646 standard
3.20768 1.0 standard
3.68238 0.000954 standard
3.71523 0.0710727 standard
3.7206 0.0535018 standard
3.72464 0.0771122 standard
3.72881 0.053337 standard
3.73404 0.0712321 standard
3.76679 0.000951 standard
4.50127 0.000945 standard
4.53387 0.0706887 standard
4.53918 0.0532417 standard
4.54326 0.0761696 standard
4.54723 0.0534298 standard
4.55267 0.0700557 standard
4.58533 0.000940125 standard
2.13617 0.376777 standard
3.20768 1.0 standard
3.59981 0.0548521 standard
3.70554 0.0727891 standard
3.7776 0.062179 standard
3.82668 0.091631 standard
4.03812 0.00806412 standard
4.23044 0.00747512 standard
4.44121 0.0903224 standard
4.48971 0.0596991 standard
4.5645 0.0680041 standard
4.66606 0.0478581 standard
2.13617 0.376653 standard
3.20768 1.0 standard
3.64256 0.0590154 standard
3.71645 0.0755634 standard
3.75955 0.057536 standard
3.79736 0.084391 standard
4.06857 0.00257913 standard
4.20108 0.00248413 standard
4.30741 0.00245813 standard
4.47053 0.084242 standard
4.50846 0.0560861 standard
4.55174 0.072733 standard
4.625 0.0551632 standard
2.13617 0.376623 standard
3.20768 1.0 standard
3.66367 0.0619293 standard
3.70138 0.0544901 standard
3.72012 0.0764087 standard
3.75075 0.0559471 standard
3.78047 0.0806971 standard
3.98456 0.00183913 standard
4.28479 0.00170113 standard
4.48747 0.080649 standard
4.51733 0.054975 standard
4.54798 0.074333 standard
4.60405 0.0590611 standard
2.13617 0.376617 standard
3.20768 1.0 standard
3.67064 0.0628706 standard
3.70301 0.054158 standard
3.72107 0.076642 standard
3.74784 0.055519 standard
3.77457 0.0796399 standard
3.95599 0.00166813 standard
4.31316 0.00153413 standard
4.49332 0.0794971 standard
4.52029 0.0546581 standard
4.54696 0.0748754 standard
4.59715 0.0604423 standard
2.13617 0.376615 standard
3.20768 1.0 standard
3.67623 0.063674 standard
3.70495 0.0538712 standard
3.72181 0.076833 standard
3.74548 0.055196 standard
3.76986 0.0787471 standard
3.93328 0.00154813 standard
4.33567 0.00142413 standard
4.49804 0.0785606 standard
4.52264 0.0544045 standard
4.54625 0.0751199 standard
4.59163 0.061371 standard
2.13617 0.376624 standard
3.20768 1.0 standard
3.70081 0.0676109 standard
3.71461 0.053638 standard
3.724 0.0773415 standard
3.7351 0.0537284 standard
3.74783 0.0748752 standard
3.82963 0.00114512 standard
4.43883 0.00109113 standard
4.52014 0.0744253 standard
4.53298 0.0529467 standard
4.54392 0.0760131 standard
4.5531 0.0539808 standard
4.56706 0.0661237 standard
2.13617 0.376635 standard
3.20768 1.0 standard
3.70888 0.0691285 standard
3.71794 0.0538976 standard
3.72442 0.077201 standard
3.73163 0.0533473 standard
3.7402 0.0734812 standard
3.79481 0.000999125 standard
4.47344 0.000974125 standard
4.52772 0.0729035 standard
4.53647 0.0531211 standard
4.54349 0.0762292 standard
4.54986 0.053617 standard
4.55906 0.0678489 standard
2.13617 0.376641 standard
3.20768 1.0 standard
3.71287 0.0702478 standard
3.71965 0.0536929 standard
3.72458 0.0773224 standard
3.72993 0.0531761 standard
3.7364 0.0722801 standard
3.77726 0.000970125 standard
4.4908 0.000956125 standard
4.53156 0.0715554 standard
4.53811 0.0529884 standard
4.54338 0.0763605 standard
4.5482 0.053725 standard
4.55503 0.0691291 standard
2.13617 0.376646 standard
3.20768 1.0 standard
3.68248 0.000957 standard
3.71523 0.0710687 standard
3.7206 0.0534887 standard
3.72464 0.0771022 standard
3.72881 0.053324 standard
3.73404 0.0712271 standard
3.76679 0.000951 standard
4.50127 0.000945 standard
4.53387 0.0706838 standard
4.53918 0.0532276 standard
4.54326 0.0761586 standard
4.54723 0.0534161 standard
4.55267 0.0700508 standard
4.58528 0.000943 standard
2.13617 0.376649 standard
3.20768 1.0 standard
3.68951 0.000947042 standard
3.71686 0.0712968 standard
3.72129 0.0535124 standard
3.72469 0.0765532 standard
3.72822 0.0532874 standard
3.73251 0.0714852 standard
3.7598 0.000947375 standard
4.50826 0.00094525 standard
4.5354 0.0703584 standard
4.53988 0.0531071 standard
4.54327 0.0762743 standard
4.54653 0.0536711 standard
4.55105 0.0704067 standard
4.57828 0.000941375 standard
2.13617 0.376651 standard
3.20768 1.0 standard
3.69451 0.000941125 standard
3.71799 0.071037 standard
3.72182 0.0537294 standard
3.72468 0.0777764 standard
3.72768 0.0532434 standard
3.73143 0.07118 standard
3.75484 0.000940375 standard
4.51322 0.000941375 standard
4.53653 0.0706043 standard
4.54028 0.053196 standard
4.54323 0.0765766 standard
4.54601 0.0534548 standard
4.54997 0.0698701 standard
4.57323 0.000941375 standard
2.13617 0.376652 standard
3.20768 1.0 standard
3.69662 0.0009425 standard
3.71843 0.0711067 standard
3.72201 0.0536853 standard
3.72468 0.0776357 standard
3.7275 0.0531702 standard
3.73099 0.0710924 standard
3.75276 0.000942375 standard
4.51518 0.000941125 standard
4.53692 0.0704196 standard
4.54048 0.052888 standard
4.54323 0.0761909 standard
4.54582 0.0534994 standard
4.54947 0.069914 standard
4.57127 0.000938125 standard
2.13617 0.376653 standard
3.20768 1.0 standard
3.69838 0.000942125 standard
3.71883 0.0710715 standard
3.72221 0.0538078 standard
3.72468 0.0776711 standard
3.7273 0.0532329 standard
3.7306 0.0710475 standard
3.7511 0.000937125 standard
4.51699 0.000941625 standard
4.53732 0.0703371 standard
4.54068 0.0528643 standard
4.54322 0.0757432 standard
4.54572 0.053635 standard
4.54908 0.0698831 standard
4.56948 0.000939125 standard
2.13617 0.376654 standard
3.20768 1.0 standard
3.70124 0.000935025 standard
3.71952 0.0712012 standard
3.72249 0.0539778 standard
3.72468 0.0774832 standard
3.72701 0.0531187 standard
3.72996 0.0711042 standard
3.74813 0.000938025 standard
4.51994 0.000942125 standard
4.53801 0.0702343 standard
4.54101 0.0533108 standard
4.54322 0.077355 standard
4.54543 0.0533089 standard
4.54844 0.0702253 standard
4.56661 0.000937083 standard
2.13617 0.376655 standard
3.20768 1.0 standard
3.70253 0.000937025 standard
3.71981 0.0713601 standard
3.72257 0.053925 standard
3.72468 0.0772002 standard
3.72693 0.0530508 standard
3.72966 0.0712561 standard
3.74694 0.000934025 standard
4.52111 0.000941025 standard
4.53825 0.0705409 standard
4.5411 0.0529253 standard
4.54322 0.076938 standard
4.54536 0.0531549 standard
4.54814 0.0703252 standard
4.56533 0.000939025 standard
2.13617 0.376656 standard
3.20768 1.0 standard
3.70361 0.000936 standard
3.72001 0.0711804 standard
3.72267 0.0535654 standard
3.72468 0.0768473 standard
3.72683 0.052656 standard
3.72946 0.0710744 standard
3.74576 0.00094 standard
4.5222 0.000939025 standard
4.5385 0.0701108 standard
4.54119 0.0527706 standard
4.54322 0.0767182 standard
4.54521 0.0534841 standard
4.54795 0.0699432 standard
4.56424 0.000939018 standard
2.13617 0.376656 standard
3.20768 1.0 standard
3.70559 0.000938018 standard
3.72045 0.0710074 standard
3.72284 0.0530962 standard
3.72474 0.077557 standard
3.72663 0.0533604 standard
3.72897 0.0714306 standard
3.74389 0.000935018 standard
4.52407 0.000937018 standard
4.53894 0.0706131 standard
4.54139 0.0527061 standard
4.54322 0.0763993 standard
4.54502 0.053793 standard
4.54745 0.0701102 standard
4.56227 0.000941018 standard
2.13617 0.376658 standard
3.20768 1.0 standard
3.70855 0.000937125 standard
3.72109 0.07093 standard
3.72319 0.053474 standard
3.72473 0.0773353 standard
3.72634 0.0528152 standard
3.72838 0.071121 standard
3.74093 0.00093725 standard
4.52704 0.000938125 standard
4.53958 0.0696901 standard
4.54163 0.0534217 standard
4.54323 0.0752003 standard
4.54472 0.0535278 standard
4.54681 0.0705177 standard
4.55941 0.0009352 standard
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