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)

4-Hydroxy-2,5-dimethylfuran-3-one

Simulation outputs:

InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00808
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1
Note 1 5-bond coupling 16-13,14,15

Sample description:

Compound Type Concentration
4-hydroxy-2,5-dimethylfuran-3-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
10 1.45 -12.4 -12.4 0 0 0 7.17
11 0 1.45 -12.4 0 0 0 7.17
12 0 0 1.45 0 0 0 7.17
13 0 0 0 2.26 -12.4 -12.4 1.089
14 0 0 0 0 2.26 -12.4 1.089
15 0 0 0 0 0 2.26 1.089
16 0 0 0 0 0 0 4.488

Spectra

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

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PPM Amplitude Peak Type
0.894182 standard
0.893657 standard
1.00128 standard
1.00134 standard
0.0144768 standard
0.0335041 standard
0.0337624 standard
0.0153131 standard
0.0421691 standard
0.0974175 standard
0.0986047 standard
0.042814 standard
0.0425514 standard
0.0982263 standard
0.0981251 standard
0.0419294 standard
0.0152829 standard
0.0335976 standard
0.0334817 standard
0.0144688 standard
0.739249 standard
0.856608 standard
0.998708 standard
1.00001 standard
0.0172272 standard
0.039458 standard
0.0404049 standard
0.018083 standard
0.0824783 standard
0.0910301 standard
0.0756057 standard
0.082019 standard
0.0130282 standard
0.0283207 standard
0.0281921 standard
0.0122711 standard
0.810327 standard
0.878687 standard
1.00004 standard
0.999157 standard
0.0161311 standard
0.036928 standard
0.037345 standard
0.0170001 standard
0.0852979 standard
0.0878884 standard
0.0832432 standard
0.0859832 standard
0.0137332 standard
0.0301879 standard
0.0299518 standard
0.012943 standard
0.847822 standard
0.885819 standard
0.999477 standard
1.0 standard
0.0155423 standard
0.0350822 standard
0.0354573 standard
0.016398 standard
0.0884412 standard
0.0901142 standard
0.042412 standard
0.0898042 standard
0.0907687 standard
0.0143452 standard
0.0323839 standard
0.0322653 standard
0.013576 standard
0.857505 standard
0.887542 standard
0.999328 standard
1.00011 standard
0.0152973 standard
0.0341369 standard
0.0344024 standard
0.016168 standard
0.0904921 standard
0.0913916 standard
0.0422294 standard
0.0908909 standard
0.0918568 standard
0.0410784 standard
0.014506 standard
0.0330858 standard
0.03285 standard
0.013726 standard
0.865173 standard
0.887175 standard
1.00006 standard
0.999439 standard
0.015173 standard
0.0335341 standard
0.0337848 standard
0.0159726 standard
0.0406746 standard
0.0903381 standard
0.0913191 standard
0.041755 standard
0.0407353 standard
0.0930208 standard
0.0940388 standard
0.0416249 standard
0.0147007 standard
0.0336068 standard
0.0333432 standard
0.0138492 standard
0.890649 standard
0.891122 standard
0.999034 standard
1.0001 standard
0.0144434 standard
0.0334387 standard
0.0336938 standard
0.0152711 standard
0.0408124 standard
0.0964753 standard
0.0960964 standard
0.0413734 standard
0.042604 standard
0.0963595 standard
0.0965838 standard
0.0421789 standard
0.0152852 standard
0.0337021 standard
0.0334434 standard
0.0144473 standard
0.895878 standard
0.896398 standard
1.00048 standard
1.00112 standard
0.0144167 standard
0.033489 standard
0.0337949 standard
0.0154622 standard
0.041995 standard
0.0978729 standard
0.0985662 standard
0.0430352 standard
0.0423914 standard
0.0970682 standard
0.0983978 standard
0.0424002 standard
0.0152615 standard
0.0338095 standard
0.0332251 standard
0.0144602 standard
0.893321 standard
0.893361 standard
1.00145 standard
1.00086 standard
0.0145512 standard
0.033319 standard
0.0335819 standard
0.015374 standard
0.0422626 standard
0.0976679 standard
0.0975728 standard
0.0429744 standard
0.0428112 standard
0.0973665 standard
0.0983246 standard
0.0421932 standard
0.0153035 standard
0.0335667 standard
0.0333929 standard
0.0145641 standard
0.894847 standard
0.895185 standard
1.00134 standard
1.0006 standard
0.0144658 standard
0.033482 standard
0.0337405 standard
0.0153032 standard
0.0422139 standard
0.0979355 standard
0.0986422 standard
0.042802 standard
0.0426764 standard
0.0978249 standard
0.0975019 standard
0.04205 standard
0.0152892 standard
0.0337325 standard
0.0334771 standard
0.0144617 standard
0.898746 standard
0.904166 standard
1.00113 standard
1.00002 standard
0.0147391 standard
0.0338758 standard
0.0341298 standard
0.0155572 standard
0.0426983 standard
0.0990481 standard
0.0993963 standard
0.0428405 standard
0.0426054 standard
0.0990991 standard
0.0982165 standard
0.0428686 standard
0.0155098 standard
0.0338022 standard
0.033532 standard
0.0146752 standard
0.884461 standard
0.884479 standard
1.00172 standard
1.00136 standard
0.0141795 standard
0.0330575 standard
0.0334249 standard
0.0154995 standard
0.041772 standard
0.0968474 standard
0.097703 standard
0.0428123 standard
0.043083 standard
0.0975449 standard
0.0972468 standard
0.041516 standard
0.0150645 standard
0.0336927 standard
0.0334504 standard
0.0142413 standard
0.901216 standard
0.901467 standard
1.00115 standard
1.00123 standard
0.0143933 standard
0.0338874 standard
0.0341315 standard
0.0152301 standard
0.0422599 standard
0.0983686 standard
0.09892 standard
0.0433077 standard
0.0435584 standard
0.0982659 standard
0.0989028 standard
0.0419996 standard
0.0152372 standard
0.0341365 standard
0.0338894 standard
0.0143953 standard
0.888177 standard
0.888575 standard
1.00139 standard
1.00183 standard
0.0141574 standard
0.0330165 standard
0.033277 standard
0.0150009 standard
0.0425204 standard
0.0963543 standard
0.0980719 standard
0.0420679 standard
0.0420928 standard
0.0981034 standard
0.0973941 standard
0.0414831 standard
0.0150031 standard
0.033278 standard
0.0330174 standard
0.0141574 standard
0.897997 standard
0.89909 standard
0.992194 standard
1.0014 standard
0.0146383 standard
0.0336847 standard
0.0339366 standard
0.0154468 standard
0.0426508 standard
0.098066 standard
0.0964068 standard
0.0419497 standard
0.0429885 standard
0.0971279 standard
0.0978941 standard
0.0426313 standard
0.0154468 standard
0.0339366 standard
0.0336857 standard
0.0146393 standard
0.888498 standard
0.888697 standard
1.00183 standard
1.00159 standard
0.0140785 standard
0.0334258 standard
0.0336657 standard
0.0149142 standard
0.041125 standard
0.0976917 standard
0.0985555 standard
0.0417093 standard
0.0416804 standard
0.098288 standard
0.0971318 standard
0.0410538 standard
0.0148829 standard
0.033434 standard
0.033394 standard
0.0140689 standard
0.897772 standard
0.898903 standard
1.00142 standard
1.00098 standard
0.0145234 standard
0.0339593 standard
0.0338392 standard
0.0155792 standard
0.0422455 standard
0.0983126 standard
0.0988216 standard
0.0428172 standard
0.0427683 standard
0.0983729 standard
0.098657 standard
0.0422896 standard
0.0152931 standard
0.0337817 standard
0.0335216 standard
0.0144518 standard
0.896957 standard
0.896382 standard
1.00045 standard
1.00145 standard
0.0144198 standard
0.033487 standard
0.033746 standard
0.0152545 standard
0.0439904 standard
0.0972474 standard
0.0966727 standard
0.0425358 standard
0.042588 standard
0.097827 standard
0.0975253 standard
0.0420469 standard
0.0152182 standard
0.0336851 standard
0.0334698 standard
0.014409 standard
0.908348 standard
0.907272 standard
1.00022 standard
1.0011 standard
0.0142427 standard
0.0341403 standard
0.0343852 standard
0.015125 standard
0.0438738 standard
0.0994049 standard
0.0992478 standard
0.0443291 standard
0.04213 standard
0.0993579 standard
0.097015 standard
0.0423747 standard
0.015101 standard
0.0343572 standard
0.0343425 standard
0.0151001 standard
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