Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

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)

Cyclohexanone

Simulation outputs:

InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02982
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Note 1 None

Sample description:

Compound Type Concentration
Cyclohexanone 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 12 13 14 15 16 17 10 11
8 1.708 -13.0 5.517 5.517 0 0 0 0 5.517 5.517
9 0 1.708 5.517 5.517 0 0 0 0 5.517 5.517
12 0 0 1.856 -13.0 0 0 7.181 7.181 0 0
13 0 0 0 1.856 0 0 7.181 7.181 0 0
14 0 0 0 0 2.379 -14.0 0 0 6.821 6.821
15 0 0 0 0 0 2.379 0 0 6.821 6.821
16 0 0 0 0 0 0 2.379 -14.0 0 0
17 0 0 0 0 0 0 0 2.379 0 0
10 0 0 0 0 0 0 0 0 1.856 -13.0
11 0 0 0 0 0 0 0 0 0 1.856

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
0.00339225 standard
0.0668285 standard
0.25818 standard
0.415856 standard
0.308885 standard
0.0964826 standard
0.00868213 standard
0.12334 standard
0.290731 standard
0.330175 standard
0.482388 standard
0.220101 standard
0.262545 standard
0.10469 standard
0.457911 standard
1.0 standard
0.457907 standard
0.00400312 standard
0.00486313 standard
0.00566012 standard
0.290643 standard
0.320894 standard
0.380544 standard
1.0 standard
0.282055 standard
0.257558 standard
0.453069 standard
0.944098 standard
0.431067 standard
0.00379313 standard
0.00370213 standard
0.00404413 standard
0.00550412 standard
0.0158321 standard
0.0423431 standard
0.075826 standard
0.158622 standard
0.405179 standard
0.409024 standard
0.559635 standard
0.787908 standard
0.529312 standard
0.247565 standard
0.238643 standard
0.461375 standard
1.0 standard
0.458471 standard
0.00344712 standard
0.00350712 standard
0.0164181 standard
0.0877055 standard
0.147442 standard
0.351126 standard
0.563397 standard
0.624903 standard
0.516426 standard
0.240914 standard
0.238151 standard
0.07447 standard
0.0204251 standard
0.459303 standard
1.0 standard
0.458315 standard
0.00332412 standard
0.00343913 standard
0.00533112 standard
0.0173781 standard
0.0385451 standard
0.0960542 standard
0.150546 standard
0.287226 standard
0.423763 standard
0.42882 standard
0.574023 standard
0.500322 standard
0.237256 standard
0.241813 standard
0.075419 standard
0.458923 standard
1.0 standard
0.458252 standard
0.00323212 standard
0.00337713 standard
0.00576613 standard
0.0184131 standard
0.0413881 standard
0.106935 standard
0.120424 standard
0.160807 standard
0.264062 standard
0.436279 standard
0.40821 standard
0.542096 standard
0.493546 standard
0.232205 standard
0.243235 standard
0.0740121 standard
0.458678 standard
1.0 standard
0.4582 standard
0.00297013 standard
0.0433842 standard
0.163329 standard
0.295354 standard
0.265865 standard
0.103265 standard
0.104758 standard
0.139617 standard
0.391268 standard
0.449701 standard
0.243852 standard
0.0820844 standard
0.458042 standard
1.0 standard
0.457987 standard
0.00310812 standard
0.05218 standard
0.211631 standard
0.355996 standard
0.278531 standard
0.094388 standard
0.0937817 standard
0.0130704 standard
0.125391 standard
0.356868 standard
0.462577 standard
0.252551 standard
0.0923774 standard
0.457952 standard
1.0 standard
0.457936 standard
0.003248 standard
0.0600795 standard
0.240643 standard
0.392261 standard
0.295805 standard
0.0954762 standard
0.00987204 standard
0.124057 standard
0.294035 standard
0.342295 standard
0.476095 standard
0.208902 standard
0.258768 standard
0.100447 standard
0.457924 standard
1.0 standard
0.457917 standard
0.00338412 standard
0.0667106 standard
0.258623 standard
0.415344 standard
0.309077 standard
0.0964126 standard
0.00867612 standard
0.123281 standard
0.291087 standard
0.331053 standard
0.482324 standard
0.220932 standard
0.262278 standard
0.105095 standard
0.457911 standard
1.0 standard
0.457907 standard
0.003495 standard
0.0705568 standard
0.272748 standard
0.430465 standard
0.315343 standard
0.0973572 standard
0.123717 standard
0.288853 standard
0.326201 standard
0.485759 standard
0.23065 standard
0.264358 standard
0.10859 standard
0.457904 standard
1.0 standard
0.457902 standard
0.00361513 standard
0.0751908 standard
0.283101 standard
0.441741 standard
0.320723 standard
0.0977386 standard
0.123667 standard
0.287997 standard
0.321182 standard
0.489032 standard
0.238526 standard
0.26705 standard
0.110889 standard
0.4579 standard
1.0 standard
0.457899 standard
0.00364213 standard
0.076228 standard
0.284353 standard
0.447599 standard
0.321213 standard
0.0979293 standard
0.124402 standard
0.287241 standard
0.321389 standard
0.488287 standard
0.241805 standard
0.266495 standard
0.112295 standard
0.457899 standard
1.0 standard
0.457898 standard
0.076615 standard
0.289863 standard
0.450457 standard
0.32397 standard
0.0981468 standard
0.123987 standard
0.286246 standard
0.318154 standard
0.489026 standard
0.244629 standard
0.267717 standard
0.112982 standard
0.457899 standard
1.0 standard
0.457898 standard
0.0794342 standard
0.294402 standard
0.456308 standard
0.328274 standard
0.0975149 standard
0.123157 standard
0.285592 standard
0.313569 standard
0.489865 standard
0.247779 standard
0.268798 standard
0.113447 standard
0.457896 standard
1.0 standard
0.457896 standard
0.079685 standard
0.298801 standard
0.457223 standard
0.328237 standard
0.0983337 standard
0.12367 standard
0.285339 standard
0.313926 standard
0.489534 standard
0.250415 standard
0.268397 standard
0.114668 standard
0.457897 standard
1.0 standard
0.457897 standard
0.0809331 standard
0.300935 standard
0.460947 standard
0.329246 standard
0.0973883 standard
0.123537 standard
0.285069 standard
0.313059 standard
0.488743 standard
0.250611 standard
0.267992 standard
0.114522 standard
0.457895 standard
1.0 standard
0.457894 standard
0.0826427 standard
0.30475 standard
0.464919 standard
0.330716 standard
0.0961474 standard
0.123292 standard
0.283968 standard
0.309428 standard
0.490111 standard
0.253732 standard
0.270034 standard
0.114693 standard
0.457894 standard
1.0 standard
0.457894 standard
0.0850617 standard
0.312185 standard
0.469315 standard
0.334322 standard
0.0974185 standard
0.123557 standard
0.282096 standard
0.306872 standard
0.488634 standard
0.257968 standard
0.269617 standard
0.115703 standard
0.457896 standard
1.0 standard
0.457896 standard
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