Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

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)

UMP

Simulation outputs:

InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01490
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Note 1 None
Additional coupling constants
Spin Coupling constant
25 3.200
24 5.035

Sample description:

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

Spin System Matrix

23 22 29 28 27 26 24 25
23 5.976 7.638 0 0 0 0 0 0
22 0 8.109 0 0 0 0 0 0
29 0 0 5.989 5.301 0 0 0 0
28 0 0 0 4.347 5.003 0 0 0
27 0 0 0 0 4.412 5.102 0 0
26 0 0 0 0 0 4.253 2.165 3.126
24 0 0 0 0 0 0 3.966 -11.719
25 0 0 0 0 0 0 0 4.023

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
3.93833 0.104435 standard
3.94363 0.107371 standard
3.95115 0.112574 standard
3.95652 0.123702 standard
3.96845 0.238839 standard
3.97323 0.265219 standard
3.98008 0.267879 standard
3.98491 0.240422 standard
4.00455 0.230755 standard
4.01225 0.381247 standard
4.01984 0.235089 standard
4.03399 0.112602 standard
4.04149 0.181908 standard
4.04883 0.106467 standard
4.24042 0.208263 standard
4.24678 0.327687 standard
4.25254 0.396315 standard
4.25842 0.361156 standard
4.26469 0.228826 standard
4.33418 0.253933 standard
4.34682 0.543334 standard
4.35962 0.353166 standard
4.40047 0.366679 standard
4.41296 0.525135 standard
4.42543 0.226006 standard
5.96668 0.62242 standard
5.98434 1.00004 standard
5.99582 0.664455 standard
8.09976 0.596288 standard
8.11888 0.596288 standard
3.60556 0.0224861 standard
3.66279 0.0255331 standard
4.02393 0.807209 standard
4.31683 0.960867 standard
4.3447 0.964069 standard
4.38519 0.973665 standard
5.87904 0.700757 standard
5.9298 0.600222 standard
6.06286 1.0 standard
8.01812 0.619091 standard
8.20891 0.5257 standard
3.73104 0.0226261 standard
3.76853 0.0254511 standard
4.00268 0.719482 standard
4.33131 0.705341 standard
4.38288 0.791898 standard
5.91238 0.663275 standard
5.9496 0.608888 standard
6.03529 1.0 standard
8.04755 0.581232 standard
8.17475 0.523597 standard
3.79392 0.0267503 standard
3.82358 0.0290334 standard
3.86434 0.0371872 standard
3.99907 0.677904 standard
4.18614 0.15647 standard
4.27878 0.434075 standard
4.33547 0.49697 standard
4.38185 0.721943 standard
4.42629 0.339085 standard
4.48569 0.094885 standard
5.92859 0.622458 standard
5.95924 0.603417 standard
6.02169 1.0 standard
8.0627 0.549563 standard
8.158 0.508754 standard
3.81475 0.0282914 standard
3.84143 0.0303553 standard
3.87644 0.0375022 standard
3.99911 0.661676 standard
4.09525 0.0556641 standard
4.13016 0.0739605 standard
4.16168 0.0754001 standard
4.25073 0.30578 standard
4.27873 0.403404 standard
4.33794 0.457923 standard
4.38155 0.724518 standard
4.42463 0.337991 standard
4.47745 0.09739 standard
5.93386 0.604453 standard
5.96256 0.596267 standard
6.01721 1.0 standard
8.06776 0.536991 standard
8.15246 0.502253 standard
3.83154 0.030109 standard
3.85561 0.0319436 standard
3.88661 0.0385 standard
3.99919 0.644468 standard
4.08715 0.053075 standard
4.11748 0.0698544 standard
4.14462 0.0574852 standard
4.25049 0.301477 standard
4.27471 0.361181 standard
4.29005 0.332322 standard
4.33944 0.438237 standard
4.38129 0.730517 standard
4.42288 0.338041 standard
4.47055 0.101052 standard
5.93819 0.593793 standard
5.96519 0.595158 standard
6.01365 1.0 standard
8.07182 0.526774 standard
8.1481 0.499297 standard
3.90518 0.0664756 standard
3.91655 0.0677611 standard
3.93159 0.0731681 standard
3.9433 0.0983417 standard
3.98973 0.573633 standard
4.00382 0.593649 standard
4.02065 0.309581 standard
4.04994 0.0823105 standard
4.06472 0.124737 standard
4.07887 0.0760478 standard
4.22829 0.208453 standard
4.24068 0.33547 standard
4.25207 0.402808 standard
4.2638 0.405392 standard
4.27587 0.248684 standard
4.32002 0.228629 standard
4.34487 0.522504 standard
4.37013 0.440108 standard
4.39089 0.477545 standard
4.41545 0.484443 standard
4.43995 0.177685 standard
5.95711 0.710764 standard
5.97679 0.771127 standard
5.99693 1.00001 standard
8.09035 0.645127 standard
8.12849 0.645126 standard
3.92782 0.105497 standard
3.93502 0.107955 standard
3.94511 0.113631 standard
3.95243 0.134117 standard
3.96834 0.309125 standard
3.97478 0.352421 standard
3.98351 0.373963 standard
3.99081 0.36798 standard
3.99892 0.350141 standard
4.00976 0.498113 standard
4.0198 0.309164 standard
4.03889 0.119029 standard
4.04883 0.18942 standard
4.0585 0.11209 standard
4.23624 0.248771 standard
4.24476 0.395404 standard
4.25243 0.478549 standard
4.26027 0.450831 standard
4.26851 0.279707 standard
4.32952 0.291714 standard
4.34628 0.645927 standard
4.36332 0.452245 standard
4.39704 0.478981 standard
4.41363 0.616843 standard
4.43017 0.249617 standard
5.96354 0.788195 standard
5.98107 0.942858 standard
5.98876 1.0 standard
5.99774 0.889303 standard
8.09659 0.740551 standard
8.12205 0.74055 standard
3.93833 0.105933 standard
3.94357 0.108684 standard
3.95116 0.113969 standard
3.95647 0.125307 standard
3.96845 0.241668 standard
3.97323 0.268367 standard
3.98009 0.271068 standard
3.98491 0.243306 standard
4.00455 0.233518 standard
4.01225 0.385751 standard
4.01984 0.237902 standard
4.03399 0.113935 standard
4.04149 0.184038 standard
4.04884 0.107715 standard
4.24038 0.21042 standard
4.24675 0.331846 standard
4.25254 0.400809 standard
4.25842 0.36545 standard
4.26469 0.23157 standard
4.33419 0.256969 standard
4.34682 0.549476 standard
4.35962 0.357341 standard
4.40047 0.371045 standard
4.41296 0.531329 standard
4.42543 0.22867 standard
5.96668 0.629654 standard
5.98442 1.00001 standard
5.99582 0.673237 standard
8.09976 0.603343 standard
8.11888 0.603343 standard
3.94438 0.0980257 standard
3.94851 0.101583 standard
3.95457 0.105926 standard
3.95875 0.112872 standard
3.96824 0.193716 standard
3.97217 0.213964 standard
3.97767 0.213504 standard
3.98159 0.189643 standard
4.00784 0.182572 standard
4.01398 0.308559 standard
4.02007 0.189351 standard
4.03135 0.104441 standard
4.03737 0.169576 standard
4.04329 0.0985592 standard
4.24289 0.175886 standard
4.24801 0.275235 standard
4.25259 0.332339 standard
4.2573 0.298989 standard
4.26235 0.189746 standard
4.33689 0.221067 standard
4.34707 0.461559 standard
4.35735 0.288282 standard
4.40266 0.297519 standard
4.41267 0.45159 standard
4.42264 0.202052 standard
5.96855 0.511752 standard
5.98396 1.00027 standard
5.99456 0.536146 standard
8.10164 0.496146 standard
8.1169 0.496145 standard
3.9482 0.140729 standard
3.95162 0.147061 standard
3.95665 0.152641 standard
3.96011 0.159377 standard
3.96806 0.253402 standard
3.97128 0.277892 standard
3.97598 0.275549 standard
3.97918 0.245209 standard
4.01015 0.235188 standard
4.01527 0.401227 standard
4.02036 0.245115 standard
4.02976 0.148413 standard
4.03478 0.241266 standard
4.03977 0.139287 standard
4.24452 0.236373 standard
4.24881 0.369007 standard
4.25264 0.444999 standard
4.25651 0.39506 standard
4.26075 0.252688 standard
4.33871 0.302341 standard
4.34718 0.620445 standard
4.35572 0.377538 standard
4.40413 0.387257 standard
4.4125 0.609991 standard
4.42083 0.280643 standard
5.96983 0.672148 standard
5.98406 1.00003 standard
5.99374 0.697254 standard
8.10293 0.656634 standard
8.11561 0.656634 standard
3.95088 0.188272 standard
3.95383 0.198529 standard
3.9581 0.205224 standard
3.96108 0.211238 standard
3.96786 0.315214 standard
3.97069 0.344232 standard
3.97469 0.340852 standard
3.9775 0.303389 standard
4.01182 0.295817 standard
4.0162 0.505256 standard
4.02059 0.305884 standard
4.02861 0.199933 standard
4.03295 0.324125 standard
4.03725 0.185769 standard
4.24577 0.303225 standard
4.24933 0.468683 standard
4.25267 0.563953 standard
4.25596 0.499514 standard
4.25959 0.322002 standard
4.33999 0.391415 standard
4.34728 0.790346 standard
4.35463 0.473247 standard
4.40519 0.484251 standard
4.41237 0.783554 standard
4.41954 0.367593 standard
5.97082 0.846602 standard
5.98184 0.987493 standard
5.98549 1.0 standard
5.9931 0.874691 standard
8.10382 0.830777 standard
8.11472 0.830777 standard
3.95202 0.204054 standard
3.95466 0.21424 standard
3.95875 0.221595 standard
3.96142 0.227672 standard
3.96779 0.332068 standard
3.9703 0.359884 standard
3.97419 0.355972 standard
3.97667 0.319184 standard
4.01256 0.309234 standard
4.01665 0.526252 standard
4.02075 0.316931 standard
4.02826 0.216052 standard
4.03226 0.349995 standard
4.03622 0.20076 standard
4.24623 0.318713 standard
4.24963 0.494628 standard
4.25266 0.59746 standard
4.25575 0.523262 standard
4.25911 0.34166 standard
4.34053 0.414995 standard
4.34731 0.834263 standard
4.35414 0.495258 standard
4.40569 0.506343 standard
4.41235 0.828249 standard
4.41899 0.391796 standard
5.97112 0.885862 standard
5.98138 0.985896 standard
5.98577 1.00014 standard
5.99286 0.912802 standard
8.10422 0.871062 standard
8.11442 0.871062 standard
3.95293 0.214857 standard
3.95537 0.225717 standard
3.95923 0.233291 standard
3.9617 0.23864 standard
3.96766 0.336754 standard
3.97014 0.366057 standard
3.97366 0.362065 standard
3.97612 0.322915 standard
4.01318 0.316895 standard
4.01699 0.538435 standard
4.02081 0.325158 standard
4.02789 0.225848 standard
4.03166 0.366925 standard
4.03541 0.210212 standard
4.24656 0.325354 standard
4.24978 0.515055 standard
4.25266 0.614272 standard
4.25558 0.543322 standard
4.25877 0.347307 standard
4.34093 0.429907 standard
4.34731 0.859181 standard
4.35374 0.507643 standard
4.40608 0.518521 standard
4.41235 0.855899 standard
4.4186 0.4076 standard
5.97141 0.909318 standard
5.98106 0.982574 standard
5.98607 1.00014 standard
5.99261 0.938141 standard
8.10451 0.896109 standard
8.11402 0.896109 standard
3.95435 0.22721 standard
3.95664 0.24166 standard
3.95993 0.248956 standard
3.96225 0.251402 standard
3.96759 0.349062 standard
3.96966 0.37597 standard
3.97294 0.371301 standard
3.975 0.334549 standard
4.01424 0.324435 standard
4.01761 0.551844 standard
4.021 0.333963 standard
4.02729 0.240604 standard
4.03067 0.392036 standard
4.03402 0.224564 standard
4.24724 0.338089 standard
4.2501 0.531416 standard
4.25269 0.636379 standard
4.25524 0.559907 standard
4.25813 0.357163 standard
4.34171 0.450968 standard
4.34737 0.898038 standard
4.35305 0.522989 standard
4.40667 0.532567 standard
4.41225 0.891973 standard
4.41781 0.429943 standard
5.97201 0.938154 standard
5.98044 0.981812 standard
5.98638 1.0 standard
5.99229 0.962807 standard
8.10501 0.925842 standard
8.11353 0.925842 standard
3.955 0.234874 standard
3.95708 0.248559 standard
3.96028 0.256052 standard
3.96239 0.258288 standard
3.96751 0.349418 standard
3.96952 0.376699 standard
3.97259 0.37201 standard
3.97458 0.334729 standard
4.01467 0.325508 standard
4.01788 0.555616 standard
4.02111 0.335243 standard
4.02703 0.245582 standard
4.03025 0.400598 standard
4.03344 0.229513 standard
4.24753 0.340311 standard
4.25034 0.53396 standard
4.25271 0.645044 standard
4.25512 0.559253 standard
4.25782 0.363985 standard
4.34201 0.457638 standard
4.34737 0.907143 standard
4.35275 0.526675 standard
4.40697 0.535977 standard
4.41225 0.903065 standard
4.41751 0.437606 standard
5.97221 0.945158 standard
5.98024 0.980027 standard
5.98659 1.00001 standard
5.99212 0.97174 standard
8.10531 0.934325 standard
8.11333 0.934325 standard
3.95564 0.243164 standard
3.9575 0.255605 standard
3.96065 0.26354 standard
3.96254 0.266237 standard
3.96743 0.35051 standard
3.96936 0.377707 standard
3.97226 0.372897 standard
3.97417 0.335355 standard
4.01505 0.325285 standard
4.01813 0.558666 standard
4.02123 0.335463 standard
4.02687 0.251851 standard
4.02988 0.410352 standard
4.03287 0.235681 standard
4.24777 0.344876 standard
4.25045 0.532504 standard
4.25271 0.649368 standard
4.25502 0.569399 standard
4.25753 0.366903 standard
4.34231 0.464201 standard
4.34737 0.914812 standard
4.35256 0.528779 standard
4.40727 0.53967 standard
4.41225 0.913656 standard
4.41722 0.445249 standard
5.9724 0.951803 standard
5.98004 0.980556 standard
5.98669 1.00002 standard
5.99202 0.97677 standard
8.1055 0.94175 standard
8.11313 0.94175 standard
3.95654 0.247333 standard
3.95835 0.263153 standard
3.96109 0.270946 standard
3.96293 0.271656 standard
3.96723 0.352238 standard
3.96899 0.378161 standard
3.97163 0.372932 standard
3.97338 0.335904 standard
4.01578 0.326107 standard
4.01858 0.560288 standard
4.02139 0.336885 standard
4.0265 0.259755 standard
4.02923 0.423225 standard
4.03194 0.243464 standard
4.24824 0.349415 standard
4.25067 0.540997 standard
4.25271 0.656787 standard
4.25479 0.577563 standard
4.25706 0.370361 standard
4.3428 0.472418 standard
4.3474 0.927441 standard
4.35206 0.5325 standard
4.40766 0.540513 standard
4.41225 0.924664 standard
4.41681 0.453461 standard
5.9728 0.957902 standard
5.97974 0.977883 standard
5.98699 1.00005 standard
5.99173 0.984504 standard
8.1058 0.949227 standard
8.11274 0.949227 standard
3.95797 0.259141 standard
3.95951 0.27693 standard
3.96181 0.284568 standard
3.96337 0.282785 standard
3.96705 0.352759 standard
3.96856 0.377648 standard
3.97078 0.372174 standard
3.97228 0.335852 standard
4.01688 0.325353 standard
4.01927 0.561973 standard
4.02168 0.337446 standard
4.02591 0.271666 standard
4.02824 0.443266 standard
4.03055 0.254702 standard
4.24897 0.358552 standard
4.25101 0.547403 standard
4.25268 0.66547 standard
4.25447 0.577606 standard
4.25643 0.3718 standard
4.34349 0.483536 standard
4.34742 0.945284 standard
4.35137 0.536205 standard
4.40835 0.544281 standard
4.4122 0.945648 standard
4.41604 0.469313 standard
5.97329 0.966815 standard
5.97914 0.977739 standard
5.98728 1.00008 standard
5.99133 0.991773 standard
8.1063 0.959434 standard
8.11224 0.959434 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks