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

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

D-Panthenol

Simulation outputs:

InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01736
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
Note 1 15,16,17?18,19,20

Sample description:

Compound Type Concentration
D-Panthenol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 27 28 29 23 24 21 22 25 26
15 0.895 -12.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0
16 0 0.895 -12.5 0 0 0 0 0 0 0 0 0 0 0 0
17 0 0 0.895 0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 0 0.93 -12.5 -12.5 0 0 0 0 0 0 0 0 0
19 0 0 0 0 0.93 -12.5 0 0 0 0 0 0 0 0 0
20 0 0 0 0 0 0.93 0 0 0 0 0 0 0 0 0
27 0 0 0 0 0 0 3.393 -11.162 0 0 0 0 0 0 0
28 0 0 0 0 0 0 0 3.511 0 0 0 0 0 0 0
29 0 0 0 0 0 0 0 0 3.982 0 0 0 0 0 0
23 0 0 0 0 0 0 0 0 0 3.295 -14.042 6.767 5.833 0 0
24 0 0 0 0 0 0 0 0 0 0 3.316 7.869 6.919 0 0
21 0 0 0 0 0 0 0 0 0 0 0 1.764 -12.4 5.937 6.298
22 0 0 0 0 0 0 0 0 0 0 0 0 1.764 7.231 6.217
25 0 0 0 0 0 0 0 0 0 0 0 0 0 3.632 -12.4
26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.633

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.999599 standard
0.0470794 standard
0.155237 standard
0.220623 standard
0.15607 standard
0.0471108 standard
0.00906672 standard
0.0205834 standard
0.0952523 standard
0.0996858 standard
0.170476 standard
0.172571 standard
0.0986224 standard
0.0896347 standard
0.0209849 standard
0.0121194 standard
0.137266 standard
0.198703 standard
0.198591 standard
0.136987 standard
0.175215 standard
0.322878 standard
0.175207 standard
0.332241 standard
1.0 standard
0.999717 standard
0.0228501 standard
0.0853983 standard
0.152754 standard
0.126855 standard
0.0391861 standard
0.154322 standard
0.236725 standard
0.533275 standard
0.23733 standard
0.111057 standard
0.24921 standard
1.0 standard
0.99909 standard
0.0286671 standard
0.111143 standard
0.185615 standard
0.146486 standard
0.044565 standard
0.165477 standard
0.0625491 standard
0.278969 standard
0.403449 standard
0.344536 standard
0.192052 standard
0.283288 standard
0.132954 standard
0.282916 standard
1.00001 standard
0.998418 standard
0.033425 standard
0.126089 standard
0.20271 standard
0.15539 standard
0.0472141 standard
0.172919 standard
0.311424 standard
0.162279 standard
0.305802 standard
0.297017 standard
0.181112 standard
0.300691 standard
0.145273 standard
0.300714 standard
0.998986 standard
1.0 standard
0.035153 standard
0.131157 standard
0.207973 standard
0.157877 standard
0.0479615 standard
0.174978 standard
0.34475 standard
0.1517 standard
0.29151 standard
0.286562 standard
0.182157 standard
0.0917575 standard
0.301675 standard
0.15008 standard
0.306523 standard
0.999762 standard
1.0 standard
0.0365125 standard
0.135204 standard
0.211781 standard
0.159562 standard
0.0485094 standard
0.177248 standard
0.337696 standard
0.148003 standard
0.282023 standard
0.278781 standard
0.188975 standard
0.304159 standard
0.153963 standard
0.311033 standard
1.00001 standard
0.998334 standard
0.0436209 standard
0.154788 standard
0.224312 standard
0.158403 standard
0.0484355 standard
0.00323712 standard
0.00899337 standard
0.174788 standard
0.299128 standard
0.133327 standard
0.109519 standard
0.239472 standard
0.236826 standard
0.098423 standard
0.175142 standard
0.318167 standard
0.170588 standard
0.326863 standard
0.998524 standard
1.0 standard
0.0463152 standard
0.156923 standard
0.225489 standard
0.157714 standard
0.0469536 standard
0.0047255 standard
0.0119983 standard
0.147008 standard
0.22739 standard
0.226963 standard
0.10721 standard
0.105212 standard
0.0167084 standard
0.12045 standard
0.217273 standard
0.216946 standard
0.118045 standard
0.174647 standard
0.320619 standard
0.174265 standard
0.330273 standard
1.0 standard
0.999996 standard
0.0468818 standard
0.156641 standard
0.223984 standard
0.156915 standard
0.0469943 standard
0.00676157 standard
0.0161713 standard
0.109555 standard
0.110724 standard
0.187093 standard
0.186653 standard
0.0977991 standard
0.0945099 standard
0.0170813 standard
0.012418 standard
0.130333 standard
0.205977 standard
0.205786 standard
0.129684 standard
0.175107 standard
0.322232 standard
0.174866 standard
0.331736 standard
1.0 standard
0.997263 standard
0.0470214 standard
0.155043 standard
0.220349 standard
0.156105 standard
0.0470447 standard
0.00905872 standard
0.0205644 standard
0.0951283 standard
0.0995508 standard
0.170255 standard
0.172347 standard
0.0984873 standard
0.0895226 standard
0.0209639 standard
0.0121035 standard
0.137126 standard
0.19847 standard
0.198349 standard
0.136835 standard
0.175005 standard
0.322486 standard
0.174997 standard
0.331853 standard
1.0 standard
0.998874 standard
0.0470595 standard
0.155213 standard
0.218635 standard
0.154976 standard
0.0470777 standard
0.0114395 standard
0.0250252 standard
0.0892084 standard
0.104332 standard
0.165707 standard
0.17401 standard
0.087035 standard
0.0252511 standard
0.0139209 standard
0.142142 standard
0.193686 standard
0.193587 standard
0.141951 standard
0.17534 standard
0.322572 standard
0.175267 standard
0.332433 standard
1.0 standard
0.999848 standard
0.0472398 standard
0.154143 standard
0.216735 standard
0.153853 standard
0.0472208 standard
0.0137563 standard
0.029309 standard
0.0855257 standard
0.187268 standard
0.21544 standard
0.0852377 standard
0.0294309 standard
0.0158931 standard
0.145775 standard
0.190177 standard
0.190126 standard
0.145676 standard
0.175431 standard
0.323386 standard
0.175288 standard
0.332783 standard
0.999201 standard
1.0 standard
0.0472433 standard
0.154264 standard
0.215529 standard
0.154332 standard
0.0472145 standard
0.0148613 standard
0.0312754 standard
0.0837939 standard
0.213155 standard
0.1974 standard
0.0850708 standard
0.0314241 standard
0.0168371 standard
0.147179 standard
0.18867 standard
0.188613 standard
0.147079 standard
0.175216 standard
0.324125 standard
0.175528 standard
0.332743 standard
1.0 standard
0.99973 standard
0.0472286 standard
0.153095 standard
0.216196 standard
0.153465 standard
0.0472534 standard
0.0159212 standard
0.0332692 standard
0.0826413 standard
0.199451 standard
0.166259 standard
0.0845152 standard
0.0333661 standard
0.0177711 standard
0.148481 standard
0.187441 standard
0.18739 standard
0.148395 standard
0.175536 standard
0.32218 standard
0.175359 standard
0.332886 standard
1.0 standard
0.999066 standard
0.0473047 standard
0.152172 standard
0.212077 standard
0.153073 standard
0.0472956 standard
0.0178982 standard
0.0368897 standard
0.080435 standard
0.150634 standard
0.100537 standard
0.0870208 standard
0.144261 standard
0.0833542 standard
0.0369496 standard
0.0195031 standard
0.150568 standard
0.185255 standard
0.185214 standard
0.150504 standard
0.175501 standard
0.324453 standard
0.175286 standard
0.33286 standard
0.999013 standard
1.0 standard
0.0471769 standard
0.151653 standard
0.21389 standard
0.152481 standard
0.0471928 standard
0.0188493 standard
0.0385153 standard
0.0791001 standard
0.142874 standard
0.0890866 standard
0.082658 standard
0.139699 standard
0.0828607 standard
0.0385451 standard
0.0203161 standard
0.151475 standard
0.184358 standard
0.184301 standard
0.151394 standard
0.175541 standard
0.324216 standard
0.175539 standard
0.332884 standard
1.0 standard
0.999653 standard
0.0473397 standard
0.151811 standard
0.215367 standard
0.152611 standard
0.0471957 standard
0.0197293 standard
0.0401742 standard
0.079257 standard
0.1385 standard
0.0866205 standard
0.0833056 standard
0.136438 standard
0.0823209 standard
0.040175 standard
0.021075 standard
0.152338 standard
0.183607 standard
0.183573 standard
0.152288 standard
0.175513 standard
0.322948 standard
0.175215 standard
0.333018 standard
1.0 standard
0.999763 standard
0.0473095 standard
0.152807 standard
0.21057 standard
0.150594 standard
0.0473458 standard
0.0213693 standard
0.0431961 standard
0.0779344 standard
0.133024 standard
0.117901 standard
0.131729 standard
0.0812072 standard
0.0432016 standard
0.0225241 standard
0.153721 standard
0.182183 standard
0.182178 standard
0.153708 standard
0.175572 standard
0.321499 standard
0.175183 standard
0.333081 standard
1.0 standard
0.998579 standard
0.047342 standard
0.150435 standard
0.211401 standard
0.152119 standard
0.0471423 standard
0.0241434 standard
0.0483009 standard
0.0750294 standard
0.126027 standard
0.0721616 standard
0.0726722 standard
0.125183 standard
0.0807812 standard
0.0481048 standard
0.0249571 standard
0.15584 standard
0.179937 standard
0.179916 standard
0.155812 standard
0.175451 standard
0.324076 standard
0.174877 standard
0.332944 standard
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