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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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)

Inosine

Simulation outputs:

InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02092
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
pKa 6.94StrongestAcidic(HMDB00195)
pKa 2.74StrongestBasic(HMDB00195)
Note 1 None

Sample description:

Compound Type Concentration
Inosine Solute Saturated1
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

23 22 27 26 25 24 20 21
23 8.31 0 0 0 0 0 0 0
22 0 8.189 0 0 0 0 0 0
27 0 0 6.066 5.697 0 0 0 0
26 0 0 0 4.752 5.21 0 0 0
25 0 0 0 0 4.438 3.936 0 0
24 0 0 0 0 0 4.278 4.069 3.866
20 0 0 0 0 0 0 3.848 -12.767
21 0 0 0 0 0 0 0 3.92

Spectra

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

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PPM Amplitude Peak Type
3.82387 0.16977 standard
3.83377 0.179467 standard
3.85568 0.389326 standard
3.86567 0.403905 standard
3.90312 0.392632 standard
3.91247 0.409073 standard
3.93496 0.177244 standard
3.94436 0.1785 standard
4.26324 0.181566 standard
4.27267 0.43082 standard
4.28235 0.431683 standard
4.29184 0.184097 standard
4.42679 0.305574 standard
4.43852 0.458395 standard
4.44926 0.298266 standard
4.73863 0.295441 standard
4.75213 0.516093 standard
4.76558 0.275739 standard
6.05894 0.528354 standard
6.07303 0.528355 standard
8.18892 1.0 standard
8.31052 0.999999 standard
-0.985473 3.125e-06 standard
3.84649 0.668721 standard
3.92118 1.0 standard
4.14405 0.218098 standard
4.23059 0.38176 standard
4.32819 0.559311 standard
4.45224 0.507179 standard
4.54347 0.318705 standard
4.63125 0.318873 standard
4.76599 0.37084 standard
4.88666 0.184804 standard
6.00214 0.464282 standard
6.1372 0.385737 standard
8.18964 0.879127 standard
8.3098 0.879087 standard
-0.914258 1.125e-06 standard
3.6373 0.0270481 standard
3.85661 0.696647 standard
3.91118 1.0 standard
4.18428 0.180996 standard
4.24522 0.357441 standard
4.30833 0.393131 standard
4.36682 0.45898 standard
4.44787 0.43094 standard
4.51031 0.263036 standard
4.66932 0.288538 standard
4.75843 0.407875 standard
4.84278 0.204797 standard
6.02141 0.466939 standard
6.11383 0.412789 standard
8.18907 0.8659 standard
8.31036 0.865881 standard
-0.949072 1.125e-06 standard
3.69245 0.0378933 standard
3.74383 0.0553371 standard
3.86775 0.754029 standard
3.90499 1.0 standard
4.02363 0.0568401 standard
4.07144 0.0545272 standard
4.20687 0.185911 standard
4.25316 0.400288 standard
4.30046 0.416531 standard
4.35024 0.267388 standard
4.3828 0.362148 standard
4.44464 0.46301 standard
4.49305 0.283412 standard
4.68807 0.309814 standard
4.75552 0.472056 standard
4.82056 0.239631 standard
6.03192 0.520762 standard
6.10186 0.474153 standard
8.18896 0.962028 standard
8.31047 0.962017 standard
-0.96633 1.125e-06 standard
3.71166 0.044098 standard
3.75722 0.0619443 standard
3.87295 0.774051 standard
3.90084 0.958321 standard
4.01124 0.0607863 standard
4.05265 0.058021 standard
4.21448 0.190188 standard
4.25583 0.417537 standard
4.29806 0.431642 standard
4.34026 0.2378 standard
4.38906 0.349742 standard
4.44363 0.476445 standard
4.48716 0.294112 standard
4.69469 0.317143 standard
4.75475 0.496064 standard
4.81298 0.252724 standard
6.03554 0.541308 standard
6.09786 0.497779 standard
8.18895 1.0 standard
8.31049 0.999994 standard
-0.987854 1.125e-06 standard
3.72703 0.049142 standard
3.76787 0.067037 standard
3.85796 0.637659 standard
3.87888 0.786312 standard
3.89523 0.897601 standard
4.00072 0.0642561 standard
4.03785 0.061436 standard
4.22065 0.188241 standard
4.25798 0.419632 standard
4.29613 0.431765 standard
4.33381 0.22036 standard
4.39387 0.337774 standard
4.44286 0.473381 standard
4.48238 0.294171 standard
4.70012 0.31445 standard
4.7542 0.499936 standard
4.80692 0.256057 standard
6.03846 0.540974 standard
6.09466 0.501474 standard
8.18894 1.0 standard
8.3105 0.999994 standard
3.79407 0.101701 standard
3.81415 0.117629 standard
3.85783 0.467692 standard
3.87851 0.590684 standard
3.89021 0.56609 standard
3.90953 0.512782 standard
3.95468 0.111134 standard
3.97331 0.111701 standard
4.24893 0.182568 standard
4.26778 0.428745 standard
4.2871 0.433453 standard
4.30598 0.189902 standard
4.41567 0.312114 standard
4.43968 0.463185 standard
4.46041 0.296286 standard
4.72543 0.300461 standard
4.75254 0.512237 standard
4.77937 0.27032 standard
6.05199 0.536272 standard
6.08022 0.517302 standard
8.18892 1.0 standard
8.31052 0.999998 standard
3.8144 0.142252 standard
3.82773 0.156354 standard
3.85692 0.417886 standard
3.87022 0.445278 standard
3.89858 0.427801 standard
3.91103 0.444832 standard
3.94108 0.150197 standard
3.95356 0.151721 standard
4.25845 0.181766 standard
4.27105 0.430841 standard
4.28395 0.434037 standard
4.29658 0.185898 standard
4.42308 0.308143 standard
4.43886 0.459935 standard
4.45296 0.297247 standard
4.7342 0.298521 standard
4.75223 0.514407 standard
4.77019 0.272462 standard
6.05657 0.527805 standard
6.07544 0.527747 standard
8.18892 1.0 standard
8.31052 0.999999 standard
3.82387 0.169755 standard
3.83377 0.179455 standard
3.85568 0.38938 standard
3.86567 0.403964 standard
3.90312 0.392683 standard
3.91247 0.409119 standard
3.93501 0.177293 standard
3.94439 0.178578 standard
4.26324 0.181585 standard
4.27267 0.430744 standard
4.28237 0.431583 standard
4.29183 0.184261 standard
4.42677 0.305489 standard
4.43853 0.457872 standard
4.44927 0.298278 standard
4.73863 0.295452 standard
4.75213 0.516018 standard
4.76563 0.275475 standard
6.05894 0.528371 standard
6.07303 0.528372 standard
8.18892 1.0 standard
8.31052 0.999999 standard
3.82919 0.192445 standard
3.83715 0.197954 standard
3.85476 0.370649 standard
3.86271 0.375152 standard
3.90606 0.373008 standard
3.91359 0.386523 standard
3.93152 0.200049 standard
3.93906 0.198105 standard
4.26612 0.179556 standard
4.27364 0.429999 standard
4.28141 0.436387 standard
4.28901 0.186162 standard
4.42902 0.304397 standard
4.43833 0.46158 standard
4.44704 0.298537 standard
4.74129 0.293318 standard
4.75213 0.515088 standard
4.76292 0.277436 standard
6.06031 0.528237 standard
6.07165 0.528238 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.83264 0.204992 standard
3.83934 0.211006 standard
3.85395 0.36315 standard
3.86054 0.360232 standard
3.90813 0.363564 standard
3.9144 0.368634 standard
3.92943 0.212747 standard
3.93571 0.207309 standard
4.26805 0.178049 standard
4.2743 0.431035 standard
4.28076 0.438071 standard
4.2871 0.187862 standard
4.43058 0.304606 standard
4.43825 0.460933 standard
4.44548 0.299771 standard
4.74306 0.292172 standard
4.75207 0.51294 standard
4.76105 0.278887 standard
6.0612 0.528226 standard
6.07066 0.528226 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.83511 0.215858 standard
3.84073 0.221558 standard
3.85324 0.351953 standard
3.85897 0.348677 standard
3.9097 0.352007 standard
3.9151 0.354967 standard
3.92793 0.222534 standard
3.93334 0.217259 standard
4.26938 0.178465 standard
4.27473 0.429019 standard
4.28029 0.436866 standard
4.28576 0.186291 standard
4.43166 0.304486 standard
4.43824 0.453303 standard
4.44441 0.300431 standard
4.74434 0.291143 standard
4.75207 0.516018 standard
4.75978 0.279716 standard
6.06189 0.528463 standard
6.06997 0.528463 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.83599 0.219342 standard
3.84133 0.225004 standard
3.85304 0.348817 standard
3.85827 0.34551 standard
3.91039 0.347932 standard
3.91541 0.350966 standard
3.92743 0.227149 standard
3.9324 0.221916 standard
4.26996 0.179527 standard
4.27491 0.42934 standard
4.2801 0.436549 standard
4.28518 0.18629 standard
4.43204 0.303549 standard
4.43818 0.458661 standard
4.44402 0.299681 standard
4.74483 0.290572 standard
4.75207 0.513784 standard
4.75929 0.279903 standard
6.06219 0.528153 standard
6.06977 0.528153 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.83678 0.222666 standard
3.84183 0.228328 standard
3.85274 0.343537 standard
3.85779 0.340039 standard
3.91098 0.34508 standard
3.91561 0.348138 standard
3.92694 0.230967 standard
3.93156 0.225994 standard
4.27043 0.179309 standard
4.2751 0.429734 standard
4.27994 0.437706 standard
4.2847 0.186059 standard
4.43244 0.304464 standard
4.43811 0.45824 standard
4.44363 0.299285 standard
4.74532 0.29106 standard
4.75202 0.516834 standard
4.75879 0.280163 standard
6.06238 0.528307 standard
6.06948 0.528307 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.83816 0.229026 standard
3.84263 0.234533 standard
3.85234 0.337516 standard
3.8568 0.333886 standard
3.91196 0.338047 standard
3.91611 0.341282 standard
3.92613 0.236839 standard
3.93028 0.231897 standard
4.27119 0.179221 standard
4.27536 0.430082 standard
4.27971 0.434926 standard
4.28393 0.185724 standard
4.43302 0.307905 standard
4.43807 0.454373 standard
4.44305 0.294466 standard
4.74601 0.284971 standard
4.75206 0.518572 standard
4.75801 0.285954 standard
6.06278 0.528329 standard
6.06908 0.528329 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.83876 0.232233 standard
3.84293 0.237641 standard
3.85214 0.335615 standard
3.8563 0.331959 standard
3.91236 0.334895 standard
3.91631 0.338256 standard
3.92573 0.239303 standard
3.92969 0.234301 standard
4.27147 0.178059 standard
4.27549 0.42892 standard
4.27958 0.436429 standard
4.28354 0.186339 standard
4.43331 0.30749 standard
4.43808 0.46258 standard
4.44276 0.295549 standard
4.7463 0.284725 standard
4.75206 0.51699 standard
4.75771 0.285753 standard
6.06298 0.528907 standard
6.06889 0.528907 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.83925 0.234404 standard
3.84323 0.239692 standard
3.85203 0.332888 standard
3.85601 0.329248 standard
3.91275 0.332336 standard
3.91651 0.335786 standard
3.92543 0.241668 standard
3.9292 0.236664 standard
4.27175 0.178002 standard
4.27559 0.429131 standard
4.27945 0.436726 standard
4.28325 0.185204 standard
4.4335 0.30659 standard
4.43809 0.455602 standard
4.44246 0.297249 standard
4.7466 0.284836 standard
4.75206 0.515657 standard
4.75742 0.285925 standard
6.06307 0.527974 standard
6.06879 0.527974 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.84014 0.238893 standard
3.84373 0.244074 standard
3.85173 0.329119 standard
3.85532 0.325411 standard
3.91334 0.327053 standard
3.91682 0.330587 standard
3.92493 0.245053 standard
3.92841 0.240094 standard
4.27234 0.179893 standard
4.27575 0.430602 standard
4.27929 0.434948 standard
4.28278 0.183997 standard
4.43389 0.305257 standard
4.43807 0.465094 standard
4.44207 0.297032 standard
4.74709 0.285336 standard
4.75201 0.519009 standard
4.75693 0.285335 standard
6.06337 0.528735 standard
6.06849 0.528735 standard
8.18892 1.0 standard
8.31052 1.0 standard
3.84142 0.245779 standard
3.84442 0.250764 standard
3.85123 0.323121 standard
3.85423 0.319352 standard
3.91442 0.32131 standard
3.91732 0.32488 standard
3.92423 0.252021 standard
3.92713 0.247293 standard
4.27309 0.181105 standard
4.27604 0.432487 standard
4.27903 0.434344 standard
4.2819 0.183169 standard
4.43458 0.302729 standard
4.43798 0.455343 standard
4.44149 0.30019 standard
4.74788 0.28589 standard
4.75201 0.514894 standard
4.75614 0.28589 standard
6.06376 0.52875 standard
6.0681 0.528752 standard
8.18892 1.0 standard
8.31052 1.0 standard
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