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)

Inosine-5-monophosphate

Simulation outputs:

InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02691
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Note 1 lr H-C from HSQC
Additional coupling constants
Spin Coupling constant
24 4.824
25 4.824

Sample description:

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

Spin System Matrix

26 27 31 30 29 28 24 25
26 8.554 0 0 0 0 0 0 0
27 0 8.188 0 0 0 0 0 0
31 0 0 6.116 5.972 0 0 0 0
30 0 0 0 4.773 5.128 0 0 0
29 0 0 0 0 4.518 3.028 0 0
28 0 0 0 0 0 4.373 3.363 3.415
24 0 0 0 0 0 0 4.018 -11.698
25 0 0 0 0 0 0 0 4.05

Spectra

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

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PPM Amplitude Peak Type
3.98791 0.041013 standard
3.9968 0.0554842 standard
3.99949 0.056796 standard
4.00863 0.0625572 standard
4.0171 0.208129 standard
4.02962 0.40885 standard
4.03838 0.411769 standard
4.05084 0.213432 standard
4.05936 0.0625741 standard
4.06849 0.0580092 standard
4.07115 0.0557588 standard
4.08009 0.0423427 standard
4.36137 0.159125 standard
4.36931 0.38865 standard
4.37734 0.39341 standard
4.3854 0.163554 standard
4.5074 0.274651 standard
4.51504 0.295621 standard
4.52001 0.333154 standard
4.52755 0.276045 standard
4.75888 0.272946 standard
4.77288 0.424906 standard
4.78659 0.250776 standard
6.10839 0.513743 standard
6.12325 0.513722 standard
8.18763 1.0 standard
8.55422 0.999999 standard
-0.998665 7.125e-06 standard
3.93248 0.368969 standard
4.01324 0.562583 standard
4.04863 0.54377 standard
4.12678 0.513923 standard
4.26337 0.176095 standard
4.33 0.294746 standard
4.41334 0.453303 standard
4.53775 0.435782 standard
4.60876 0.331435 standard
4.64784 0.32787 standard
4.79197 0.329183 standard
4.91482 0.156787 standard
6.04987 0.507894 standard
6.18988 0.419908 standard
8.18763 1.0 standard
8.55421 0.999935 standard
-0.978332 3.125e-06 standard
3.96566 0.417188 standard
4.02161 0.604407 standard
4.04183 0.582046 standard
4.09797 0.52383 standard
4.29712 0.15237 standard
4.34498 0.305996 standard
4.39744 0.338545 standard
4.45021 0.387121 standard
4.53237 0.377184 standard
4.57953 0.262876 standard
4.68878 0.290096 standard
4.78285 0.371099 standard
4.86708 0.189006 standard
6.06934 0.520832 standard
6.16591 0.458277 standard
8.18763 1.0 standard
8.55422 0.99997 standard
-0.997177 2.125e-06 standard
3.98258 0.429873 standard
4.0257 0.619849 standard
4.03885 0.595137 standard
4.083 0.516089 standard
4.23222 0.0209461 standard
4.31509 0.144844 standard
4.3525 0.319907 standard
4.39214 0.344581 standard
4.43299 0.19312 standard
4.46651 0.265778 standard
4.52901 0.360013 standard
4.56531 0.257029 standard
4.70771 0.285431 standard
4.7787 0.389004 standard
4.84355 0.205826 standard
6.08017 0.522389 standard
6.15352 0.473456 standard
8.18763 1.0 standard
8.55422 0.999983 standard
-0.853258 1.125e-06 standard
3.85859 0.0109951 standard
3.98835 0.427934 standard
4.02705 0.617425 standard
4.03753 0.593153 standard
4.07781 0.506902 standard
4.20822 0.0172881 standard
4.32126 0.144896 standard
4.35494 0.326705 standard
4.39027 0.349639 standard
4.42619 0.175411 standard
4.47218 0.259395 standard
4.52783 0.355162 standard
4.56034 0.25725 standard
4.71434 0.281452 standard
4.77751 0.394014 standard
4.83563 0.210868 standard
6.08389 0.522047 standard
6.14934 0.478025 standard
8.18763 1.0 standard
8.55422 0.999987 standard
-0.886089 1.125e-06 standard
3.87495 0.0115401 standard
3.99296 0.423152 standard
4.02821 0.615431 standard
4.0736 0.497271 standard
4.19106 0.0160921 standard
4.3263 0.145806 standard
4.35685 0.333359 standard
4.38873 0.354351 standard
4.42101 0.168375 standard
4.47668 0.25751 standard
4.50844 0.212483 standard
4.52687 0.352049 standard
4.55631 0.2582 standard
4.71979 0.279945 standard
4.77663 0.39897 standard
4.82928 0.215323 standard
6.08693 0.521658 standard
6.146 0.481642 standard
8.18763 1.0 standard
8.55422 0.999989 standard
3.9512 0.0197982 standard
3.97475 0.0314254 standard
4.01045 0.290257 standard
4.01757 0.332429 standard
4.03373 0.557566 standard
4.05045 0.360223 standard
4.05646 0.316196 standard
4.09241 0.0326741 standard
4.11623 0.021463 standard
4.34951 0.15276 standard
4.36523 0.368259 standard
4.38124 0.3802 standard
4.39738 0.16051 standard
4.49713 0.263633 standard
4.51254 0.263841 standard
4.52236 0.339534 standard
4.53737 0.267456 standard
4.74547 0.275777 standard
4.77362 0.418051 standard
4.80069 0.235259 standard
6.10111 0.513231 standard
6.13083 0.502807 standard
8.18763 1.0 standard
8.55422 0.999997 standard
3.97596 0.0303303 standard
3.98811 0.042536 standard
3.99143 0.0440283 standard
4.015 0.230059 standard
4.0263 0.468572 standard
4.04176 0.474221 standard
4.05283 0.238578 standard
4.07629 0.0450956 standard
4.07986 0.0424496 standard
4.09187 0.0318398 standard
4.35739 0.156747 standard
4.36797 0.381619 standard
4.37863 0.389374 standard
4.38941 0.161886 standard
4.50396 0.269973 standard
4.51418 0.284261 standard
4.52078 0.336168 standard
4.53086 0.272704 standard
4.75438 0.275778 standard
4.77306 0.427304 standard
4.79124 0.244547 standard
6.10592 0.513608 standard
6.12582 0.513608 standard
8.18763 1.0 standard
8.55422 0.999999 standard
3.98791 0.0410042 standard
3.99679 0.0554593 standard
3.99949 0.0567751 standard
4.00863 0.0625788 standard
4.0171 0.20816 standard
4.02962 0.409025 standard
4.03838 0.411943 standard
4.05084 0.213464 standard
4.05936 0.0625961 standard
4.06848 0.05799 standard
4.07115 0.055733 standard
4.0801 0.0423334 standard
4.36137 0.15915 standard
4.36931 0.388677 standard
4.37734 0.393438 standard
4.3854 0.163579 standard
4.50737 0.274448 standard
4.51504 0.295527 standard
4.52001 0.333161 standard
4.52754 0.276056 standard
4.75888 0.272958 standard
4.77288 0.424955 standard
4.78659 0.250782 standard
6.10839 0.513752 standard
6.12325 0.513731 standard
8.18763 1.0 standard
8.55422 0.999999 standard
3.99474 0.0517627 standard
4.00184 0.068557 standard
4.00399 0.070023 standard
4.01121 0.0704007 standard
4.01813 0.197757 standard
4.02527 0.258849 standard
4.02744 0.267076 standard
4.034 0.365139 standard
4.04071 0.270903 standard
4.0427 0.263745 standard
4.04997 0.200661 standard
4.05677 0.0700779 standard
4.06413 0.0705574 standard
4.06607 0.068594 standard
4.07336 0.0518227 standard
4.36379 0.160142 standard
4.37015 0.396665 standard
4.37655 0.40262 standard
4.38296 0.167716 standard
4.50938 0.276253 standard
4.51548 0.301307 standard
4.51953 0.331858 standard
4.52558 0.277884 standard
4.76165 0.272265 standard
4.77277 0.431655 standard
4.78372 0.254059 standard
6.10988 0.51374 standard
6.12176 0.513742 standard
8.18763 1.0 standard
8.55422 1.0 standard
3.9992 0.0602698 standard
4.00501 0.0787303 standard
4.00692 0.0800872 standard
4.01282 0.0776952 standard
4.01862 0.190571 standard
4.02459 0.244384 standard
4.0263 0.24628 standard
4.03235 0.222663 standard
4.03574 0.222446 standard
4.0418 0.24868 standard
4.04353 0.247224 standard
4.04948 0.193131 standard
4.05517 0.0772448 standard
4.06121 0.0801923 standard
4.06293 0.07861 standard
4.0689 0.0596018 standard
4.36534 0.161036 standard
4.37068 0.399864 standard
4.37604 0.40724 standard
4.3814 0.169703 standard
4.51075 0.278067 standard
4.51586 0.307601 standard
4.51914 0.333277 standard
4.52421 0.279364 standard
4.76344 0.271605 standard
4.77269 0.434386 standard
4.78194 0.25583 standard
6.11087 0.513741 standard
6.12077 0.513741 standard
8.18763 1.0 standard
8.55422 1.0 standard
4.00224 0.067184 standard
4.00737 0.0890991 standard
4.00881 0.0902641 standard
4.01401 0.0844336 standard
4.01888 0.187163 standard
4.02401 0.237827 standard
4.02545 0.238358 standard
4.03057 0.190384 standard
4.03753 0.190629 standard
4.04265 0.238234 standard
4.04409 0.237973 standard
4.04921 0.18692 standard
4.05409 0.0841923 standard
4.05928 0.0904214 standard
4.06073 0.0889757 standard
4.06586 0.0674444 standard
4.36651 0.162808 standard
4.37104 0.399991 standard
4.37562 0.408515 standard
4.38023 0.169185 standard
4.51173 0.27903 standard
4.51614 0.310697 standard
4.51895 0.333681 standard
4.52323 0.281453 standard
4.76472 0.271047 standard
4.77268 0.435468 standard
4.78056 0.257649 standard
6.11156 0.513652 standard
6.12008 0.513652 standard
8.18763 1.0 standard
8.55422 1.0 standard
4.00346 0.0705992 standard
4.00814 0.0921121 standard
4.00962 0.0933635 standard
4.01435 0.0869483 standard
4.01901 0.185226 standard
4.02369 0.231475 standard
4.02517 0.231753 standard
4.02984 0.185033 standard
4.03816 0.184732 standard
4.04297 0.2356 standard
4.04427 0.235589 standard
4.04909 0.184442 standard
4.05375 0.0866396 standard
4.05848 0.0934838 standard
4.05996 0.0919761 standard
4.06464 0.070824 standard
4.36689 0.1618 standard
4.3712 0.400506 standard
4.37552 0.407126 standard
4.37974 0.17041 standard
4.51213 0.279635 standard
4.51624 0.312051 standard
4.51886 0.333611 standard
4.52284 0.281788 standard
4.76532 0.271183 standard
4.77268 0.426991 standard
4.78006 0.258207 standard
6.11186 0.513741 standard
6.11978 0.513741 standard
8.18763 1.0 standard
8.55422 1.0 standard
4.00445 0.0734063 standard
4.00895 0.0973477 standard
4.01019 0.0984312 standard
4.01474 0.0894944 standard
4.01911 0.183401 standard
4.02347 0.227799 standard
4.02489 0.227866 standard
4.02924 0.181107 standard
4.03886 0.181031 standard
4.04328 0.229533 standard
4.04461 0.229971 standard
4.04904 0.182779 standard
4.05335 0.0895689 standard
4.0579 0.098601 standard
4.05914 0.0972819 standard
4.06365 0.0736342 standard
4.36739 0.163686 standard
4.37133 0.404589 standard
4.37536 0.407911 standard
4.37935 0.1697 standard
4.51242 0.280452 standard
4.51622 0.311027 standard
4.51877 0.330953 standard
4.52254 0.281485 standard
4.76571 0.270675 standard
4.77267 0.442097 standard
4.77957 0.258842 standard
6.11206 0.513741 standard
6.11949 0.513741 standard
8.18763 1.0 standard
8.55422 1.0 standard
4.00617 0.0789022 standard
4.01014 0.103888 standard
4.01128 0.105001 standard
4.01529 0.0946354 standard
4.01914 0.179919 standard
4.02311 0.226028 standard
4.02425 0.225859 standard
4.02821 0.17527 standard
4.03988 0.175447 standard
4.04385 0.225771 standard
4.04499 0.226134 standard
4.04895 0.179747 standard
4.05281 0.0944631 standard
4.05682 0.10511 standard
4.05796 0.103805 standard
4.06193 0.0790846 standard
4.36796 0.162794 standard
4.37156 0.400738 standard
4.3751 0.409235 standard
4.37867 0.169193 standard
4.51301 0.281203 standard
4.51642 0.315989 standard
4.51858 0.333414 standard
4.52195 0.282314 standard
4.7665 0.270573 standard
4.77267 0.427969 standard
4.77878 0.260001 standard
6.11245 0.513608 standard
6.11909 0.513608 standard
8.18763 1.0 standard
8.55422 1.0 standard
4.0069 0.0813412 standard
4.01066 0.107011 standard
4.01174 0.108151 standard
4.01554 0.0969437 standard
4.01918 0.178641 standard
4.02294 0.223995 standard
4.02402 0.223747 standard
4.02778 0.17327 standard
4.04032 0.173433 standard
4.04407 0.223666 standard
4.04516 0.224091 standard
4.04891 0.178482 standard
4.05256 0.0967848 standard
4.05635 0.108252 standard
4.05743 0.106934 standard
4.0612 0.0815086 standard
4.36826 0.163634 standard
4.37162 0.402147 standard
4.37504 0.409383 standard
4.37837 0.16982 standard
4.51321 0.280834 standard
4.51651 0.31612 standard
4.51857 0.333188 standard
4.52175 0.282695 standard
4.7668 0.270238 standard
4.77265 0.448716 standard
4.77848 0.261378 standard
6.11265 0.513599 standard
6.11894 0.512469 standard
8.18763 1.0 standard
8.55422 1.0 standard
4.00752 0.0836767 standard
4.01107 0.109412 standard
4.01213 0.110575 standard
4.0157 0.0988097 standard
4.01921 0.177483 standard
4.02275 0.221193 standard
4.02382 0.220875 standard
4.02735 0.171699 standard
4.04075 0.171844 standard
4.04428 0.220802 standard
4.04534 0.221281 standard
4.04889 0.177342 standard
4.05239 0.0986593 standard
4.05597 0.110672 standard
4.05703 0.109336 standard
4.06058 0.0838356 standard
4.36855 0.165156 standard
4.37173 0.402514 standard
4.37494 0.407529 standard
4.37819 0.168203 standard
4.51351 0.286637 standard
4.5165 0.32029 standard
4.51847 0.328114 standard
4.52156 0.280397 standard
4.7671 0.268374 standard
4.77264 0.441746 standard
4.77818 0.2653 standard
6.11285 0.513721 standard
6.11879 0.513721 standard
8.18763 1.0 standard
8.55422 1.0 standard
4.00863 0.087773 standard
4.01187 0.114978 standard
4.01282 0.116084 standard
4.01608 0.102884 standard
4.01923 0.175552 standard
4.02247 0.218662 standard
4.02341 0.218258 standard
4.02664 0.168835 standard
4.04146 0.16896 standard
4.04469 0.218178 standard
4.04563 0.218722 standard
4.04887 0.175369 standard
4.05202 0.102394 standard
4.05543 0.1191 standard
4.05618 0.118138 standard
4.05957 0.087486 standard
4.36894 0.167351 standard
4.37189 0.408733 standard
4.3748 0.406516 standard
4.37769 0.16905 standard
4.5138 0.287502 standard
4.5166 0.331381 standard
4.51837 0.331382 standard
4.52117 0.2875 standard
4.76759 0.267996 standard
4.77264 0.435705 standard
4.77769 0.267996 standard
6.11305 0.513519 standard
6.1185 0.513522 standard
8.18763 1.0 standard
8.55422 1.0 standard
4.01025 0.0946778 standard
4.01296 0.122859 standard
4.0138 0.123971 standard
4.01652 0.108748 standard
4.01927 0.172359 standard
4.02197 0.212541 standard
4.02281 0.212009 standard
4.02551 0.164938 standard
4.04258 0.164172 standard
4.04544 0.218965 standard
4.04608 0.219469 standard
4.04894 0.171922 standard
4.05157 0.109463 standard
4.0543 0.124159 standard
4.05514 0.122894 standard
4.05785 0.0948103 standard
4.36962 0.167254 standard
4.37211 0.411645 standard
4.37458 0.409589 standard
4.37701 0.169248 standard
4.51439 0.286848 standard
4.51679 0.33164 standard
4.51828 0.332963 standard
4.52058 0.289262 standard
4.76838 0.268051 standard
4.77264 0.450715 standard
4.7769 0.268051 standard
6.11354 0.513829 standard
6.1181 0.513831 standard
8.18763 1.0 standard
8.55422 1.0 standard
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