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)

L-Glutathione reduced

Simulation outputs:

InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01986
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Note 1 Fitted, but intensity is off
Note 2 Oscar Li

Sample description:

Compound Type Concentration
L-Glutathione reduced Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

21 22 23 24 25 26 27 28 29 30
21 2.157 -12.4 3.619 5.188 0 0 0 0 7.457 0
22 0 2.157 10.919 9.382 0 0 0 0 7.389 0
23 0 0 2.53 -15.582 0 0 0 0 0 0
24 0 0 0 2.564 0 0 0 0 0 0
25 0 0 0 0 3.762 -12.881 0 0 0 0
26 0 0 0 0 0 3.771 0 0 0 0
27 0 0 0 0 0 0 2.959 -14.02 0 4.929
28 0 0 0 0 0 0 0 2.924 0 7.318
29 0 0 0 0 0 0 0 0 3.773 0
30 0 0 0 0 0 0 0 0 0 4.557

Spectra

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

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PPM Amplitude Peak Type
0.00751147 standard
0.125915 standard
0.1325 standard
0.482054 standard
0.527112 standard
0.17863 standard
0.009661 standard
0.00655 standard
0.0362906 standard
0.057339 standard
0.190986 standard
0.372287 standard
0.402524 standard
0.179789 standard
0.0490956 standard
0.0309646 standard
0.0778545 standard
0.0768173 standard
0.304881 standard
0.372919 standard
0.369363 standard
0.32208 standard
0.0841532 standard
0.0707897 standard
0.0345095 standard
0.33097 standard
1.00011 standard
0.573066 standard
0.215834 standard
0.194914 standard
0.244181 standard
0.24425 standard
0.195128 standard
0.0328381 standard
0.0819531 standard
0.209307 standard
0.261702 standard
0.293399 standard
0.437666 standard
0.417715 standard
0.230147 standard
0.132448 standard
0.511446 standard
0.624239 standard
0.169551 standard
1.0 standard
0.138454 standard
0.180628 standard
0.252946 standard
0.12749 standard
0.0416 standard
0.0660002 standard
0.11436 standard
0.202249 standard
0.124302 standard
0.314824 standard
0.26231 standard
0.130538 standard
0.392634 standard
0.216162 standard
0.269918 standard
0.120648 standard
0.0881531 standard
0.489348 standard
0.587075 standard
0.174357 standard
1.0 standard
0.148561 standard
0.162719 standard
0.25013 standard
0.13022 standard
0.00446212 standard
0.0502794 standard
0.0693861 standard
0.219726 standard
0.323408 standard
0.235505 standard
0.0370261 standard
0.368828 standard
0.216031 standard
0.33431 standard
0.13084 standard
0.108326 standard
0.0266071 standard
0.486644 standard
0.587127 standard
0.193215 standard
1.0 standard
0.158018 standard
0.159488 standard
0.253497 standard
0.136404 standard
0.00456012 standard
0.054006 standard
0.0715522 standard
0.230349 standard
0.346169 standard
0.211018 standard
0.0400181 standard
0.34475 standard
0.218149 standard
0.359299 standard
0.136851 standard
0.117873 standard
0.017269 standard
0.481353 standard
0.587445 standard
0.193687 standard
1.0 standard
0.161156 standard
0.158664 standard
0.254188 standard
0.139157 standard
0.00460813 standard
0.0568171 standard
0.0728116 standard
0.238927 standard
0.355398 standard
0.204736 standard
0.0242321 standard
0.364033 standard
0.219306 standard
0.374644 standard
0.141871 standard
0.127348 standard
0.0231321 standard
0.0155041 standard
0.46806 standard
0.580052 standard
0.0223011 standard
0.194982 standard
1.0 standard
0.162235 standard
0.156253 standard
0.250795 standard
0.139972 standard
0.005664 standard
0.0829963 standard
0.0936882 standard
0.346361 standard
0.430609 standard
0.185207 standard
0.0105521 standard
0.0131335 standard
0.024569 standard
0.0266833 standard
0.324353 standard
0.396676 standard
0.171508 standard
0.165434 standard
0.00890804 standard
0.026042 standard
0.0269911 standard
0.349972 standard
0.366262 standard
0.491623 standard
0.0338264 standard
0.0179443 standard
0.217697 standard
1.00002 standard
0.183645 standard
0.162867 standard
0.246573 standard
0.161181 standard
0.006417 standard
0.101028 standard
0.110074 standard
0.407822 standard
0.472509 standard
0.177037 standard
0.00955702 standard
0.00515104 standard
0.0203816 standard
0.0340415 standard
0.028025 standard
0.211898 standard
0.22399 standard
0.229461 standard
0.255892 standard
0.310592 standard
0.181307 standard
0.16933 standard
0.027267 standard
0.0152031 standard
0.0430425 standard
0.0417473 standard
0.318068 standard
0.367112 standard
0.393096 standard
0.356624 standard
0.049872 standard
0.0339391 standard
0.245007 standard
1.0 standard
0.196343 standard
0.174334 standard
0.238902 standard
0.238913 standard
0.174439 standard
0.00702516 standard
0.113914 standard
0.120797 standard
0.446756 standard
0.499206 standard
0.173994 standard
0.00939504 standard
0.00590063 standard
0.0285523 standard
0.045148 standard
0.195469 standard
0.261356 standard
0.268182 standard
0.238362 standard
0.308883 standard
0.178094 standard
0.0372463 standard
0.022908 standard
0.0604299 standard
0.0587612 standard
0.306774 standard
0.594593 standard
0.32831 standard
0.0668052 standard
0.0520716 standard
0.0294181 standard
0.280499 standard
1.00004 standard
0.204809 standard
0.184292 standard
0.237009 standard
0.237002 standard
0.184289 standard
0.00750938 standard
0.125902 standard
0.132489 standard
0.482066 standard
0.527159 standard
0.176374 standard
0.0096539 standard
0.00656812 standard
0.0363025 standard
0.0573449 standard
0.191242 standard
0.372244 standard
0.402499 standard
0.179794 standard
0.0489159 standard
0.0310001 standard
0.0778785 standard
0.0768383 standard
0.304875 standard
0.37288 standard
0.369323 standard
0.322068 standard
0.0841741 standard
0.0708148 standard
0.0345077 standard
0.3309 standard
1.00011 standard
0.572989 standard
0.215833 standard
0.194922 standard
0.244168 standard
0.244236 standard
0.195136 standard
0.00814402 standard
0.138785 standard
0.145371 standard
0.524778 standard
0.562664 standard
0.187116 standard
0.0100792 standard
0.00744528 standard
0.0455376 standard
0.0707974 standard
0.19678 standard
0.255716 standard
0.238215 standard
0.214823 standard
0.290786 standard
0.188795 standard
0.0627011 standard
0.0403434 standard
0.0965065 standard
0.0963052 standard
0.312602 standard
0.332867 standard
0.330859 standard
0.32779 standard
0.103158 standard
0.090799 standard
0.0421902 standard
1.00006 standard
0.555295 standard
0.233179 standard
0.209969 standard
0.2569 standard
0.256896 standard
0.209968 standard
0.00900597 standard
0.162095 standard
0.579732 standard
0.616629 standard
0.198373 standard
0.011106 standard
0.00881633 standard
0.0567869 standard
0.0866757 standard
0.209444 standard
0.244853 standard
0.246104 standard
0.250285 standard
0.24392 standard
0.297973 standard
0.203445 standard
0.0777883 standard
0.0518728 standard
0.117981 standard
0.118915 standard
0.330991 standard
0.341918 standard
0.341737 standard
0.345543 standard
0.125207 standard
0.113525 standard
0.0527542 standard
1.00001 standard
0.573085 standard
0.261393 standard
0.231044 standard
0.280377 standard
0.280517 standard
0.231408 standard
0.00959441 standard
0.17394 standard
0.623591 standard
0.655724 standard
0.210078 standard
0.0116702 standard
0.0096074 standard
0.0632013 standard
0.0954423 standard
0.218376 standard
0.251438 standard
0.253232 standard
0.362765 standard
0.305834 standard
0.217079 standard
0.0877431 standard
0.058106 standard
0.130772 standard
0.132065 standard
0.345395 standard
0.35415 standard
0.354687 standard
0.359824 standard
0.138292 standard
0.126756 standard
0.0594834 standard
1.00008 standard
0.592484 standard
0.280751 standard
0.245589 standard
0.29475 standard
0.294748 standard
0.245588 standard
0.00978414 standard
0.178267 standard
0.631711 standard
0.664059 standard
0.212418 standard
0.0117516 standard
0.0100156 standard
0.0667365 standard
0.100969 standard
0.220768 standard
0.24669 standard
0.247304 standard
0.287984 standard
0.296207 standard
0.217442 standard
0.0915704 standard
0.0617444 standard
0.137285 standard
0.139079 standard
0.344037 standard
0.350855 standard
0.352371 standard
0.358085 standard
0.145003 standard
0.134003 standard
0.0638768 standard
1.00006 standard
0.584582 standard
0.288917 standard
0.248384 standard
0.298768 standard
0.298766 standard
0.248384 standard
0.00973009 standard
0.176767 standard
0.622704 standard
0.657762 standard
0.206864 standard
0.011465 standard
0.0103201 standard
0.0707495 standard
0.108475 standard
0.215906 standard
0.237954 standard
0.238019 standard
0.187839 standard
0.197759 standard
0.277269 standard
0.212043 standard
0.0986981 standard
0.065975 standard
0.144442 standard
0.147006 standard
0.330584 standard
0.334649 standard
0.337092 standard
0.342879 standard
0.152178 standard
0.142633 standard
0.070832 standard
1.00025 standard
0.849193 standard
0.558186 standard
0.297612 standard
0.24572 standard
0.29202 standard
0.292018 standard
0.24572 standard
0.00973736 standard
0.177455 standard
0.624174 standard
0.652948 standard
0.208561 standard
0.0114078 standard
0.0105735 standard
0.0727893 standard
0.109856 standard
0.212751 standard
0.235704 standard
0.235395 standard
0.18185 standard
0.197328 standard
0.275835 standard
0.212542 standard
0.101972 standard
0.068205 standard
0.148224 standard
0.151088 standard
0.326301 standard
0.329447 standard
0.332343 standard
0.338016 standard
0.155978 standard
0.146982 standard
0.0746909 standard
1.00014 standard
0.831179 standard
0.548703 standard
0.30497 standard
0.245172 standard
0.294093 standard
0.294313 standard
0.245709 standard
0.0102959 standard
0.184344 standard
0.658869 standard
0.683522 standard
0.216043 standard
0.0119829 standard
0.0113484 standard
0.0787726 standard
0.120555 standard
0.223955 standard
0.242904 standard
0.242626 standard
0.183749 standard
0.195088 standard
0.290397 standard
0.225079 standard
0.108491 standard
0.0740845 standard
0.159879 standard
0.163028 standard
0.339667 standard
0.342229 standard
0.34583 standard
0.351674 standard
0.168204 standard
0.159209 standard
0.0827946 standard
1.00003 standard
0.84043 standard
0.571045 standard
0.32788 standard
0.258808 standard
0.305665 standard
0.305664 standard
0.258808 standard
0.0124734 standard
0.224482 standard
0.789131 standard
0.826411 standard
0.258026 standard
0.0142124 standard
0.0140731 standard
0.0988696 standard
0.149379 standard
0.265731 standard
0.286116 standard
0.286027 standard
0.211021 standard
0.0454941 standard
0.219656 standard
0.329168 standard
0.264282 standard
0.13959 standard
0.093631 standard
0.199669 standard
0.204294 standard
0.399032 standard
0.400473 standard
0.404904 standard
0.41152 standard
0.20988 standard
0.200167 standard
0.109408 standard
1.00005 standard
0.970807 standard
0.670142 standard
0.40691 standard
0.309725 standard
0.365528 standard
0.365527 standard
0.309725 standard
0.0134923 standard
0.237297 standard
0.839923 standard
0.859292 standard
0.262745 standard
0.0143957 standard
0.015543 standard
0.111593 standard
0.16406 standard
0.278661 standard
0.295602 standard
0.210734 standard
0.0314181 standard
0.214336 standard
0.336336 standard
0.278601 standard
0.159124 standard
0.108379 standard
0.222567 standard
0.228475 standard
0.403627 standard
0.402891 standard
0.408514 standard
0.414664 standard
0.233003 standard
0.224261 standard
0.135429 standard
0.866164 standard
1.00029 standard
0.681518 standard
0.432402 standard
0.324237 standard
0.387358 standard
0.387357 standard
0.324236 standard
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