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)

DSS

Simulation outputs:

InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01109
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1
Note 1 24,25?26,27

Sample description:

Compound Type Concentration
DSS Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 16 17 18 26 27 22 23 24 25 19 20 21
13 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
14 0 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0
15 0 0 0.0 0 0 0 0 0 0 0 0 0 0 0 0
16 0 0 0 0.0 0 0 0 0 0 0 0 0 0 0 0
17 0 0 0 0 0.0 0 0 0 0 0 0 0 0 0 0
18 0 0 0 0 0 0.0 0 0 0 0 0 0 0 0 0
26 0 0 0 0 0 0 0.626 -12.0 11.794 5.306 0 0 0 0 0
27 0 0 0 0 0 0 0 0.626 5.306 11.794 0 0 0 0 0
22 0 0 0 0 0 0 0 0 1.757 -12.0 5.277 10.554 0 0 0
23 0 0 0 0 0 0 0 0 0 1.757 10.554 5.277 0 0 0
24 0 0 0 0 0 0 0 0 0 0 2.907 -12.0 0 0 0
25 0 0 0 0 0 0 0 0 0 0 0 2.907 0 0 0
19 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0 0
20 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0
21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0

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
0.000782 standard
0.000711125 standard
0.0601484 standard
0.0308226 standard
0.0522385 standard
0.0296913 standard
0.0618857 standard
0.000721125 standard
0.000806042 standard
0.00047025 standard
0.000482125 standard
0.000826125 standard
0.016733 standard
0.019456 standard
0.028632 standard
0.0266762 standard
0.0474173 standard
0.026572 standard
0.0292149 standard
0.0194107 standard
0.0159505 standard
0.000812125 standard
0.000477125 standard
0.000461125 standard
0.000601125 standard
0.0612849 standard
0.0302024 standard
0.0659173 standard
0.0612947 standard
0.00059625 standard
1.0 standard
0.0306091 standard
0.042997 standard
0.0415491 standard
0.0282911 standard
0.0276331 standard
0.0674981 standard
0.00482513 standard
0.00569912 standard
0.0175771 standard
0.0288051 standard
0.0316001 standard
0.035013 standard
0.0308761 standard
0.0260171 standard
0.0276231 standard
0.020186 standard
0.0215511 standard
0.0229181 standard
0.0159491 standard
0.00351713 standard
0.00213312 standard
0.00383513 standard
0.0677861 standard
0.0542891 standard
0.028495 standard
1.0 standard
0.037655 standard
0.044767 standard
0.0443951 standard
0.0278341 standard
0.0675473 standard
0.00171913 standard
0.000940125 standard
0.000864125 standard
0.00132912 standard
0.0181801 standard
0.0190751 standard
0.0288883 standard
0.0303471 standard
0.0382321 standard
0.0270861 standard
0.0254461 standard
0.0179391 standard
0.017006 standard
0.00109612 standard
0.000714125 standard
0.000760125 standard
0.00100412 standard
0.00102112 standard
0.0674802 standard
0.0280711 standard
0.0588972 standard
0.039371 standard
1.0 standard
0.044061 standard
0.0468901 standard
0.046959 standard
0.0281681 standard
0.0670611 standard
0.00117112 standard
0.00133713 standard
0.000663125 standard
0.00105913 standard
0.017476 standard
0.0191721 standard
0.0286284 standard
0.0282301 standard
0.0414231 standard
0.0269271 standard
0.0271581 standard
0.0181882 standard
0.0166471 standard
0.000611125 standard
0.000822125 standard
0.000863125 standard
0.0670081 standard
0.0285231 standard
0.0619714 standard
0.0460163 standard
1.0 standard
0.0462952 standard
0.0477091 standard
0.04791 standard
0.028307 standard
0.066742 standard
0.00108813 standard
0.00124113 standard
0.000597125 standard
0.000995125 standard
0.0172751 standard
0.0192861 standard
0.0285404 standard
0.0276161 standard
0.042576 standard
0.0269182 standard
0.0277193 standard
0.0183393 standard
0.0165343 standard
0.000572125 standard
0.000781125 standard
0.000826125 standard
0.066859 standard
0.0287561 standard
0.062902 standard
0.0480856 standard
1.0 standard
0.048109 standard
0.0486322 standard
0.028514 standard
0.0664832 standard
0.00103013 standard
0.00117212 standard
0.000553125 standard
0.000954125 standard
0.017113 standard
0.0193533 standard
0.0285084 standard
0.0271681 standard
0.0433852 standard
0.0269184 standard
0.0189621 standard
0.0282081 standard
0.0185013 standard
0.0164633 standard
0.000892125 standard
0.000548125 standard
0.000752125 standard
0.000800125 standard
0.0665771 standard
0.0289811 standard
0.063549 standard
0.0497812 standard
1.0 standard
0.000754125 standard
0.000762125 standard
0.0559892 standard
0.0313602 standard
0.0512754 standard
0.0291296 standard
0.0644141 standard
0.000789125 standard
0.000831125 standard
0.000505125 standard
0.016558 standard
0.0196687 standard
0.0284357 standard
0.0264163 standard
0.046306 standard
0.0266107 standard
0.0294517 standard
0.0191301 standard
0.0163183 standard
0.000812125 standard
0.000475125 standard
0.000625125 standard
0.0644501 standard
0.0296039 standard
0.0655961 standard
0.0568236 standard
1.0 standard
0.000714125 standard
0.000714125 standard
0.058261 standard
0.0311065 standard
0.0519375 standard
0.0292519 standard
0.063353 standard
0.000754125 standard
0.000833 standard
0.000474125 standard
0.000487125 standard
0.000829125 standard
0.0164694 standard
0.0195101 standard
0.0285743 standard
0.026617 standard
0.046917 standard
0.0266356 standard
0.0295571 standard
0.0192301 standard
0.0162954 standard
0.000813125 standard
0.000482125 standard
0.000470125 standard
0.000615125 standard
0.0633326 standard
0.0300117 standard
0.0659941 standard
0.0587443 standard
0.000580125 standard
1.0 standard
0.00070525 standard
0.000708125 standard
0.0600181 standard
0.0310233 standard
0.0517228 standard
0.0295706 standard
0.0619703 standard
0.000727125 standard
0.000812125 standard
0.000469125 standard
0.000482125 standard
0.000822125 standard
0.0164264 standard
0.0194598 standard
0.0285122 standard
0.0266809 standard
0.0472391 standard
0.0265621 standard
0.0293 standard
0.019371 standard
0.0162916 standard
0.000815125 standard
0.000480125 standard
0.000466125 standard
0.000609 standard
0.0620683 standard
0.0301203 standard
0.0660641 standard
0.060285 standard
0.000587 standard
1.0 standard
0.000781 standard
0.000713125 standard
0.0601471 standard
0.0308166 standard
0.0522365 standard
0.029748 standard
0.0618816 standard
0.000721125 standard
0.00080525 standard
0.00047125 standard
0.000482125 standard
0.00082625 standard
0.0167319 standard
0.0194529 standard
0.028628 standard
0.0266742 standard
0.047636 standard
0.0265571 standard
0.0292196 standard
0.0194124 standard
0.0159475 standard
0.00081225 standard
0.000477125 standard
0.000460125 standard
0.00060025 standard
0.0612839 standard
0.0301961 standard
0.0659133 standard
0.0612903 standard
0.000595125 standard
1.0 standard
0.00078825 standard
0.000711125 standard
0.0609926 standard
0.0306268 standard
0.051914 standard
0.0296562 standard
0.0609966 standard
0.000712125 standard
0.000794042 standard
0.000466 standard
0.000479125 standard
0.000819125 standard
0.0163422 standard
0.0194585 standard
0.0289202 standard
0.0266809 standard
0.0468758 standard
0.026746 standard
0.0293354 standard
0.0194389 standard
0.0163227 standard
0.000818 standard
0.000479125 standard
0.000466 standard
0.000601125 standard
0.0613737 standard
0.0303066 standard
0.065877 standard
0.061357 standard
0.00059625 standard
1.0 standard
0.000785375 standard
0.000712 standard
0.0611613 standard
0.0305827 standard
0.0528412 standard
0.0298549 standard
0.061179 standard
0.000710125 standard
0.000790125 standard
0.00046525 standard
0.000478125 standard
0.000818 standard
0.0163313 standard
0.0194732 standard
0.0286468 standard
0.0267655 standard
0.0473076 standard
0.026708 standard
0.0289728 standard
0.0194325 standard
0.0163126 standard
0.000815125 standard
0.000478125 standard
0.000465125 standard
0.000600042 standard
0.0613857 standard
0.0301988 standard
0.066199 standard
0.0613495 standard
0.000596125 standard
1.0 standard
0.000787125 standard
0.000711125 standard
0.0611123 standard
0.0304418 standard
0.0518312 standard
0.0300177 standard
0.0611387 standard
0.00070825 standard
0.0007875 standard
0.00046325 standard
0.000480125 standard
0.000819 standard
0.0163351 standard
0.0194504 standard
0.0289872 standard
0.0266538 standard
0.0476549 standard
0.0265108 standard
0.0293616 standard
0.0194544 standard
0.0163158 standard
0.00081525 standard
0.000480125 standard
0.00046325 standard
0.000599125 standard
0.0613089 standard
0.0301814 standard
0.0659124 standard
0.031061 standard
0.0613386 standard
0.00059725 standard
1.0 standard
0.000785042 standard
0.000705125 standard
0.0611493 standard
0.0305095 standard
0.0520346 standard
0.0295908 standard
0.061155 standard
0.000710125 standard
0.000789025 standard
0.00046525 standard
0.000476125 standard
0.000820042 standard
0.0163451 standard
0.0194657 standard
0.0287563 standard
0.0265254 standard
0.0471685 standard
0.0266162 standard
0.028988 standard
0.0194134 standard
0.0163329 standard
0.00081625 standard
0.000480125 standard
0.000465375 standard
0.0006 standard
0.061345 standard
0.0304705 standard
0.0663662 standard
0.0309826 standard
0.0614389 standard
0.000598 standard
1.0 standard
0.000783083 standard
0.000708125 standard
0.0610965 standard
0.0305484 standard
0.0526464 standard
0.0300015 standard
0.061101 standard
0.000709125 standard
0.000786225 standard
0.000466042 standard
0.000477125 standard
0.000819 standard
0.0163422 standard
0.0194711 standard
0.0287604 standard
0.0266325 standard
0.0473437 standard
0.0267209 standard
0.0294723 standard
0.0193973 standard
0.0163168 standard
0.0008165 standard
0.00047625 standard
0.000466042 standard
0.00060025 standard
0.0612982 standard
0.030483 standard
0.0657053 standard
0.0308529 standard
0.0613014 standard
0.000597042 standard
1.0 standard
0.000784333 standard
0.000708125 standard
0.061077 standard
0.0306633 standard
0.0526158 standard
0.0299417 standard
0.0610846 standard
0.000710125 standard
0.000789446 standard
0.000464042 standard
0.000477 standard
0.000816375 standard
0.0163402 standard
0.0194768 standard
0.028914 standard
0.0265774 standard
0.0475977 standard
0.026731 standard
0.0291448 standard
0.0194704 standard
0.0163198 standard
0.0008175 standard
0.000476 standard
0.000464042 standard
0.000600125 standard
0.0614339 standard
0.0302973 standard
0.0664331 standard
0.030867 standard
0.0614159 standard
0.000596042 standard
1.0 standard
0.000784333 standard
0.000705125 standard
0.0612326 standard
0.0305116 standard
0.0516687 standard
0.0298953 standard
0.0610367 standard
0.00070725 standard
0.000786446 standard
0.000463042 standard
0.000477125 standard
0.00082325 standard
0.016317 standard
0.0195501 standard
0.0289015 standard
0.026661 standard
0.047152 standard
0.0268489 standard
0.0292401 standard
0.0194317 standard
0.0163328 standard
0.000815375 standard
0.000475125 standard
0.000464042 standard
0.00060025 standard
0.0614169 standard
0.0305484 standard
0.06542 standard
0.0308422 standard
0.0614039 standard
0.000596125 standard
1.0 standard
0.000784014 standard
0.000707 standard
0.0612296 standard
0.0302822 standard
0.0521272 standard
0.0300356 standard
0.0610186 standard
0.00070725 standard
0.000789563 standard
0.000461042 standard
0.000477125 standard
0.000818375 standard
0.016313 standard
0.0195187 standard
0.0288241 standard
0.0263985 standard
0.0472531 standard
0.0266783 standard
0.0293233 standard
0.0194589 standard
0.0163288 standard
0.000816025 standard
0.00047925 standard
0.000466025 standard
0.000598375 standard
0.0612294 standard
0.0301639 standard
0.0664145 standard
0.0308586 standard
0.0612103 standard
0.000598625 standard
1.0 standard
0.000782284 standard
0.000705125 standard
0.0612256 standard
0.0301513 standard
0.0535266 standard
0.0298903 standard
0.060929 standard
0.00070425 standard
0.000786284 standard
0.000466333 standard
0.000474 standard
0.000813225 standard
0.0163391 standard
0.0194953 standard
0.0288486 standard
0.0267931 standard
0.0474599 standard
0.0269328 standard
0.0292751 standard
0.0194539 standard
0.0163247 standard
0.000819 standard
0.000479125 standard
0.000463083 standard
0.000598446 standard
0.0611489 standard
0.0301824 standard
0.0670872 standard
0.0614309 standard
0.000595625 standard
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