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)

6-Methylhept-5-en-2-one

Simulation outputs:

InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00948
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Note 1 No distinction between 10,11,12 and 13,14,15
Note 2 Processed by Kirsten Gasser

Sample description:

Compound Type Concentration
6-Methylhept-5-en-2-one solute 100mM
Chloroform-d solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 13 14 15 16 17 18 19 20 21 22 23
10 1.617 -12.4 0 0 0 0 0 0 0 0 0 1.574 0 0
11 0 1.617 0 0 0 0 0 0 0 0 0 1.574 0 0
12 0 0 1.617 0 0 0 0 0 0 0 0 1.574 0 0
13 0 0 0 1.677 -12.4 0 0 0 0 0 0 1.622 0 0
14 0 0 0 0 1.677 0 0 0 0 0 0 1.622 0 0
15 0 0 0 0 0 1.677 0 0 0 0 0 1.622 0 0
16 0 0 0 0 0 0 2.139 0 0 0 0 0 0 0
17 0 0 0 0 0 0 0 2.139 -12.4 0 0 0 0 0
18 0 0 0 0 0 0 0 0 2.139 0 0 0 0 0
19 0 0 0 0 0 0 0 0 0 2.253 -12.4 6.439 7.658 7.658
20 0 0 0 0 0 0 0 0 0 0 2.253 6.439 7.658 7.658
21 0 0 0 0 0 0 0 0 0 0 0 5.063 0 0
22 0 0 0 0 0 0 0 0 0 0 0 0 2.456 -12.4
23 0 0 0 0 0 0 0 0 0 0 0 0 0 2.456

Spectra

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

Help

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PPM Amplitude Peak Type
0.637282 standard
0.637406 standard
0.622106 standard
0.622051 standard
1.0 standard
0.072457 standard
0.172019 standard
0.176442 standard
0.0868767 standard
0.163912 standard
0.291862 standard
0.138066 standard
0.0560987 standard
0.0540183 standard
0.0900911 standard
0.10492 standard
0.0897547 standard
0.0542813 standard
0.0561487 standard
0.824044 standard
1.0 standard
0.279557 standard
0.242059 standard
0.0378901 standard
0.0132251 standard
0.0195721 standard
0.00358113 standard
0.0443141 standard
0.0426401 standard
0.0709311 standard
0.0826841 standard
0.0708521 standard
0.0426441 standard
0.0442671 standard
0.579035 standard
0.632699 standard
0.628085 standard
0.571621 standard
0.0391851 standard
1.00001 standard
0.179923 standard
0.186528 standard
0.231058 standard
0.188516 standard
0.0581771 standard
0.026146 standard
0.00386013 standard
0.0470974 standard
0.0453431 standard
0.0753783 standard
0.08798 standard
0.0754491 standard
0.045313 standard
0.047072 standard
0.550887 standard
0.57118 standard
0.565886 standard
0.544476 standard
1.00001 standard
0.136267 standard
0.162619 standard
0.109864 standard
0.130449 standard
0.152087 standard
0.167537 standard
0.053691 standard
0.0311574 standard
0.00423613 standard
0.046498 standard
0.0447711 standard
0.0744941 standard
0.0869021 standard
0.0744814 standard
0.044759 standard
0.0464902 standard
0.556132 standard
0.570326 standard
0.564917 standard
0.549994 standard
1.0 standard
0.124001 standard
0.159505 standard
0.096004 standard
0.111371 standard
0.14103 standard
0.166508 standard
0.0498562 standard
0.049478 standard
0.0341261 standard
0.00338512 standard
0.047443 standard
0.045674 standard
0.0760113 standard
0.088678 standard
0.0759952 standard
0.045677 standard
0.047438 standard
0.560072 standard
0.570427 standard
0.564774 standard
0.553868 standard
1.0 standard
0.115917 standard
0.155535 standard
0.0872854 standard
0.0861203 standard
0.086421 standard
0.135589 standard
0.166263 standard
0.052018 standard
0.0481281 standard
0.037405 standard
0.00349513 standard
0.0481865 standard
0.046377 standard
0.077188 standard
0.0900761 standard
0.0772191 standard
0.0463774 standard
0.0481801 standard
0.596872 standard
0.598162 standard
0.58985 standard
0.588383 standard
1.0 standard
0.0499062 standard
0.048851 standard
0.124273 standard
0.15616 standard
0.0780885 standard
0.140132 standard
0.20255 standard
0.0806362 standard
0.0769261 standard
0.005349 standard
0.0526392 standard
0.0506992 standard
0.0843121 standard
0.098409 standard
0.0843647 standard
0.0507022 standard
0.0526324 standard
0.614475 standard
0.614707 standard
0.609319 standard
0.608713 standard
1.0 standard
0.0587438 standard
0.148808 standard
0.160237 standard
0.0824799 standard
0.153185 standard
0.245601 standard
0.108623 standard
0.0546152 standard
0.0525527 standard
0.0875263 standard
0.102124 standard
0.0876052 standard
0.052574 standard
0.054614 standard
0.629336 standard
0.629534 standard
0.617563 standard
0.617333 standard
1.0 standard
0.0665572 standard
0.163992 standard
0.169822 standard
0.085508 standard
0.160523 standard
0.276094 standard
0.125867 standard
0.0556012 standard
0.0534695 standard
0.0893023 standard
0.104019 standard
0.0889516 standard
0.0537397 standard
0.0556689 standard
0.637238 standard
0.63731 standard
0.622071 standard
0.621959 standard
1.0 standard
0.0724501 standard
0.172054 standard
0.176476 standard
0.0868658 standard
0.163887 standard
0.291793 standard
0.136458 standard
0.0560974 standard
0.0540237 standard
0.0900888 standard
0.104917 standard
0.0897444 standard
0.0542907 standard
0.0561479 standard
0.630331 standard
0.630385 standard
0.63039 standard
0.630336 standard
1.0 standard
0.0752242 standard
0.177423 standard
0.180848 standard
0.0886934 standard
0.167978 standard
0.302256 standard
0.14368 standard
0.0566585 standard
0.0544567 standard
0.0912056 standard
0.106019 standard
0.0905597 standard
0.0546095 standard
0.0567349 standard
0.634913 standard
0.634979 standard
0.634953 standard
0.63495 standard
1.0 standard
0.0783044 standard
0.181662 standard
0.185508 standard
0.0886181 standard
0.169817 standard
0.310816 standard
0.149817 standard
0.056888 standard
0.0547788 standard
0.0916088 standard
0.106444 standard
0.091002 standard
0.0548896 standard
0.05697 standard
0.641695 standard
0.641682 standard
0.630398 standard
0.630327 standard
1.0 standard
0.0794493 standard
0.18197 standard
0.184161 standard
0.0891142 standard
0.169219 standard
0.312049 standard
0.152048 standard
0.0571257 standard
0.054959 standard
0.0916476 standard
0.10682 standard
0.091512 standard
0.0549406 standard
0.0571293 standard
0.641406 standard
0.642087 standard
0.638826 standard
0.638803 standard
1.0 standard
0.0796734 standard
0.183979 standard
0.186601 standard
0.0897434 standard
0.170538 standard
0.314284 standard
0.152502 standard
0.0571131 standard
0.0549798 standard
0.0918477 standard
0.106832 standard
0.0914121 standard
0.0551189 standard
0.0571661 standard
0.65218 standard
0.652193 standard
0.63759 standard
0.637573 standard
1.0 standard
0.0819066 standard
0.185569 standard
0.188155 standard
0.0892096 standard
0.169612 standard
0.318109 standard
0.155211 standard
0.0571371 standard
0.0550601 standard
0.0922565 standard
0.106942 standard
0.0911843 standard
0.0553009 standard
0.0572632 standard
0.639134 standard
0.639189 standard
0.639149 standard
0.639177 standard
1.0 standard
0.082188 standard
0.187274 standard
0.189584 standard
0.0900269 standard
0.171306 standard
0.320407 standard
0.157439 standard
0.0572705 standard
0.055208 standard
0.0924273 standard
0.107193 standard
0.0914283 standard
0.0554073 standard
0.0574125 standard
0.642162 standard
0.642175 standard
0.642175 standard
0.642165 standard
1.0 standard
0.082395 standard
0.187335 standard
0.189548 standard
0.0898548 standard
0.171008 standard
0.320645 standard
0.157825 standard
0.0575317 standard
0.0552317 standard
0.0930129 standard
0.107707 standard
0.0917624 standard
0.055525 standard
0.0576678 standard
0.635705 standard
0.635737 standard
0.635716 standard
0.635729 standard
1.0 standard
0.0826278 standard
0.188577 standard
0.191402 standard
0.0905101 standard
0.172417 standard
0.324362 standard
0.160297 standard
0.0574852 standard
0.0551734 standard
0.0928392 standard
0.107605 standard
0.0920225 standard
0.0557621 standard
0.0576201 standard
0.633328 standard
0.633365 standard
0.633335 standard
0.633361 standard
1.0 standard
0.0849827 standard
0.190854 standard
0.190939 standard
0.0909634 standard
0.171631 standard
0.326454 standard
0.162636 standard
0.0577333 standard
0.0556787 standard
0.0931186 standard
0.108014 standard
0.0924731 standard
0.0559623 standard
0.0578332 standard
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