Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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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)

Cis-1,2-Cyclohexanediol

Simulation outputs:

InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01654
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+
Note 1 Processed by Tevin Li

Sample description:

Compound Type Concentration
cis-1,2-Cyclohexanediol Solute 100mM
CDCl3 Solvent 100%
TMS Reference 0.01mM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 11 12 13 14 15 16 17 18
9 1.257 -12.066 0 0 23.625 1.35 0 0 1.141 0
10 0 1.974 0 0 8.214 7.203 0 0 1.731 0
11 0 0 1.26 -12.096 0 0 13.844 7.798 0 1.49
12 0 0 0 1.975 0 0 4.23 4.066 0 1.336
13 0 0 0 0 1.276 -9.157 0 0 5.945 0
14 0 0 0 0 0 1.706 0 0 4.985 0
15 0 0 0 0 0 0 1.271 -10.207 0 5.28
16 0 0 0 0 0 0 0 1.706 0 6.563
17 0 0 0 0 0 0 0 0 3.355 0
18 0 0 0 0 0 0 0 0 0 3.355

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.
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PPM Amplitude Peak Type
0.0216132 standard
0.0335893 standard
0.0500503 standard
0.806461 standard
1.00002 standard
0.0646531 standard
0.0384409 standard
0.0288946 standard
0.00385413 standard
0.0341988 standard
0.0502525 standard
0.563713 standard
0.557366 standard
0.524283 standard
0.0444838 standard
0.0125412 standard
0.00421812 standard
0.006555 standard
0.0149574 standard
0.0318171 standard
0.135789 standard
0.362973 standard
0.44081 standard
0.0224601 standard
0.58804 standard
0.553556 standard
0.0256121 standard
1.0 standard
0.827193 standard
0.993302 standard
0.0208651 standard
0.590196 standard
0.00547412 standard
0.0229131 standard
0.0231691 standard
0.0226311 standard
1.0 standard
0.873865 standard
0.451882 standard
0.460198 standard
0.723657 standard
0.721798 standard
0.72247 standard
0.553816 standard
0.450862 standard
0.0272501 standard
0.654287 standard
0.0167951 standard
0.0250721 standard
1.0 standard
0.289743 standard
0.292292 standard
0.223998 standard
0.224898 standard
0.614362 standard
0.314476 standard
0.49798 standard
0.386328 standard
0.582947 standard
0.599946 standard
0.0247492 standard
0.0233261 standard
1.0 standard
0.209941 standard
0.209372 standard
0.163588 standard
0.59272 standard
0.256906 standard
0.497414 standard
0.584078 standard
0.60961 standard
0.0230821 standard
0.0223421 standard
0.0221731 standard
1.0 standard
0.155563 standard
0.134665 standard
0.119681 standard
0.577149 standard
0.476812 standard
0.411451 standard
0.00750812 standard
0.566529 standard
0.589133 standard
0.016628 standard
0.0248251 standard
0.0218821 standard
0.057762 standard
1.0 standard
0.084182 standard
0.0828317 standard
0.0472212 standard
0.037038 standard
0.00625112 standard
0.010733 standard
0.0334211 standard
0.0309901 standard
0.056686 standard
0.540047 standard
0.501018 standard
0.041465 standard
0.0434152 standard
0.1519 standard
0.150977 standard
0.393883 standard
0.417415 standard
0.358623 standard
0.0195042 standard
0.00709313 standard
0.552331 standard
0.565488 standard
0.563134 standard
0.537089 standard
0.0182424 standard
0.0296852 standard
0.057829 standard
0.780628 standard
1.0 standard
0.0714978 standard
0.0407433 standard
0.041326 standard
0.0328787 standard
0.00451212 standard
0.0316722 standard
0.0317576 standard
0.560825 standard
0.51291 standard
0.0420144 standard
0.041854 standard
0.0158481 standard
0.00659513 standard
0.00962325 standard
0.020106 standard
0.0348772 standard
0.146255 standard
0.379553 standard
0.425572 standard
0.021172 standard
0.021031 standard
0.565496 standard
0.574955 standard
0.568088 standard
0.545211 standard
0.0197489 standard
0.0316582 standard
0.803764 standard
1.00001 standard
0.0664011 standard
0.0393375 standard
0.0304191 standard
0.00406312 standard
0.0325355 standard
0.0318172 standard
0.0526264 standard
0.567187 standard
0.5607 standard
0.0438578 standard
0.0140293 standard
0.00493612 standard
0.00753038 standard
0.0167161 standard
0.0334 standard
0.140978 standard
0.367733 standard
0.42603 standard
0.430909 standard
0.427527 standard
0.0218803 standard
0.576317 standard
0.582738 standard
0.550171 standard
0.0216142 standard
0.0335918 standard
0.0500421 standard
0.806428 standard
1.00002 standard
0.0644456 standard
0.0384201 standard
0.0288876 standard
0.00385212 standard
0.0344081 standard
0.0502314 standard
0.564976 standard
0.558892 standard
0.044557 standard
0.0125352 standard
0.00421513 standard
0.00655404 standard
0.0149471 standard
0.0318595 standard
0.135795 standard
0.363045 standard
0.44119 standard
0.022464 standard
0.588056 standard
0.55358 standard
0.0239128 standard
0.0352214 standard
0.052983 standard
0.0488502 standard
0.788417 standard
1.00001 standard
0.0944185 standard
0.0652761 standard
0.038879 standard
0.0278284 standard
0.00370113 standard
0.035343 standard
0.558579 standard
0.534797 standard
0.524386 standard
0.188243 standard
0.0435959 standard
0.011292 standard
0.00373613 standard
0.00582712 standard
0.013834 standard
0.0298872 standard
0.133553 standard
0.448696 standard
0.446603 standard
0.0233191 standard
0.00803504 standard
0.596051 standard
0.558705 standard
0.0262071 standard
0.0387267 standard
0.0564391 standard
1.00001 standard
0.0692983 standard
0.040416 standard
0.0416867 standard
0.0274061 standard
0.003669 standard
0.010015 standard
0.0356628 standard
0.564203 standard
0.534655 standard
0.192222 standard
0.189703 standard
0.0432811 standard
0.0103807 standard
0.00340913 standard
0.00527013 standard
0.0130482 standard
0.0284309 standard
0.134234 standard
0.455694 standard
0.0233862 standard
0.61314 standard
0.559326 standard
0.571214 standard
0.0275361 standard
0.0408436 standard
0.0591803 standard
1.00002 standard
0.0715692 standard
0.0407171 standard
0.0432694 standard
0.0278237 standard
0.00366612 standard
0.0358017 standard
0.567607 standard
0.534024 standard
0.19428 standard
0.192095 standard
0.0433543 standard
0.00995716 standard
0.00326912 standard
0.00502302 standard
0.00922512 standard
0.0127792 standard
0.458476 standard
0.0232426 standard
0.621692 standard
0.577536 standard
0.0284821 standard
0.0429454 standard
0.0605345 standard
1.00004 standard
0.0699968 standard
0.0741349 standard
0.0448369 standard
0.0282475 standard
0.00366512 standard
0.00969112 standard
0.0353584 standard
0.571191 standard
0.535043 standard
0.527271 standard
0.195932 standard
0.194245 standard
0.0434617 standard
0.00954404 standard
0.00480903 standard
0.00870023 standard
0.012463 standard
0.461747 standard
0.0229536 standard
0.630308 standard
0.58445 standard
0.0311481 standard
0.048802 standard
0.0653272 standard
1.00001 standard
0.075058 standard
0.0776983 standard
0.0479236 standard
0.0292741 standard
0.00369025 standard
0.0348979 standard
0.0351859 standard
0.58949 standard
0.529431 standard
0.20025 standard
0.0430753 standard
0.008841 standard
0.00437633 standard
0.00765345 standard
0.011874 standard
0.473539 standard
0.477082 standard
0.0228162 standard
0.650951 standard
0.602934 standard
0.0321403 standard
0.0511433 standard
0.0652918 standard
0.0677944 standard
1.00002 standard
0.0778674 standard
0.0799917 standard
0.0503358 standard
0.0303732 standard
0.00373513 standard
0.0347626 standard
0.0352735 standard
0.606112 standard
0.536305 standard
0.535828 standard
0.203621 standard
0.0430501 standard
0.0086206 standard
0.00421723 standard
0.00727301 standard
0.0115502 standard
0.482841 standard
0.481812 standard
0.43542 standard
0.0211105 standard
0.0224677 standard
0.663583 standard
0.614722 standard
0.0332029 standard
0.0539859 standard
0.068427 standard
0.0703615 standard
1.00012 standard
0.0802095 standard
0.0821314 standard
0.0526803 standard
0.0314075 standard
0.00377904 standard
0.035402 standard
0.622999 standard
0.533469 standard
0.536457 standard
0.532726 standard
0.206981 standard
0.042512 standard
0.00837611 standard
0.00407475 standard
0.00694445 standard
0.0113157 standard
0.491043 standard
0.441662 standard
0.022286 standard
0.67354 standard
0.626729 standard
0.0359919 standard
0.0605928 standard
0.07562 standard
0.0776906 standard
1.0 standard
0.0931848 standard
0.0860376 standard
0.087187 standard
0.0569499 standard
0.0323827 standard
0.00387604 standard
0.035969 standard
0.666314 standard
0.549991 standard
0.55479 standard
0.547053 standard
0.00813372 standard
0.00383908 standard
0.0063841 standard
0.010719 standard
0.0184423 standard
0.511904 standard
0.464033 standard
0.022126 standard
0.0101002 standard
0.706153 standard
0.656128 standard
0.0443582 standard
0.0787256 standard
0.097955 standard
0.0979996 standard
0.513898 standard
0.516435 standard
0.995788 standard
1.00005 standard
0.206579 standard
0.206287 standard
0.103002 standard
0.102022 standard
0.0712007 standard
0.0399754 standard
0.00446712 standard
0.0388948 standard
0.818281 standard
0.632664 standard
0.0443189 standard
0.00809548 standard
0.00367308 standard
0.00583537 standard
0.010207 standard
0.0170491 standard
0.601808 standard
0.557138 standard
0.0236911 standard
0.00934444 standard
0.831205 standard
0.776448 standard
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