Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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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)

Cytidine-5-monophosphate

Simulation outputs:

InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00905
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Note 1 None
Additional coupling constants
Spin Coupling constant
24 2.525
25 3.017

Sample description:

Compound Type Concentration
Cytidine-5'-monophosphate (batch compound from sigma) Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

22 23 24 25 26 27 28 29
22 6.123 7.706 0 0 0 0 0 0
23 0 8.084 0 0 0 0 0 0
24 0 0 4.048 -11.756 3.404 0 0 0
25 0 0 0 3.971 5.277 0 0 0
26 0 0 0 0 4.237 4.647 0 0
27 0 0 0 0 0 4.332 5.091 0
28 0 0 0 0 0 0 4.342 4.94
29 0 0 0 0 0 0 0 5.996

Spectra

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

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PPM Amplitude Peak Type
3.94924 0.160301 standard
3.95549 0.186536 standard
3.95959 0.195584 standard
3.96585 0.191818 standard
3.97286 0.296381 standard
3.97883 0.324842 standard
3.98325 0.33758 standard
3.98912 0.301525 standard
4.03196 0.306772 standard
4.0379 0.483228 standard
4.04367 0.328413 standard
4.05556 0.187428 standard
4.06142 0.260731 standard
4.06702 0.183575 standard
4.22467 0.213549 standard
4.23353 0.451611 standard
4.241 0.445778 standard
4.25013 0.226062 standard
4.3213 0.20919 standard
4.3314 0.830911 standard
4.33698 1.00019 standard
4.34322 0.759425 standard
4.35323 0.191912 standard
5.99163 0.749571 standard
6.00048 0.749589 standard
6.11553 0.9058 standard
6.13089 0.905692 standard
8.07605 0.905108 standard
8.09151 0.905108 standard
3.59545 0.0135321 standard
4.01663 0.841128 standard
4.20158 0.462126 standard
4.3161 1.0 standard
6.02178 0.98647 standard
6.21462 0.706062 standard
7.99217 0.683213 standard
8.18469 0.568447 standard
3.73143 0.0166091 standard
3.8201 0.0296841 standard
4.01507 0.765672 standard
4.12947 0.187357 standard
4.20729 0.303575 standard
4.31653 1.0 standard
5.96251 0.456345 standard
5.98162 0.473129 standard
6.05456 0.79617 standard
6.18529 0.671132 standard
8.02162 0.659791 standard
8.14999 0.586516 standard
3.80032 0.021593 standard
3.85789 0.0361413 standard
3.94916 0.25095 standard
4.01576 0.708921 standard
4.17486 0.186713 standard
4.19813 0.24054 standard
4.21287 0.266142 standard
4.27484 0.404119 standard
4.31312 1.0 standard
4.35205 0.583546 standard
5.96955 0.447799 standard
5.98419 0.456882 standard
6.0084 0.453609 standard
6.02527 0.458355 standard
6.07348 0.674503 standard
6.17014 0.657452 standard
8.03679 0.650352 standard
8.13304 0.598528 standard
3.82149 0.0272163 standard
3.87198 0.0434974 standard
3.95357 0.271532 standard
3.98844 0.543287 standard
4.01861 0.744334 standard
4.11851 0.078462 standard
4.18056 0.193122 standard
4.21565 0.287583 standard
4.25544 0.330963 standard
4.2761 0.394396 standard
4.31447 1.0 standard
4.35142 0.635811 standard
5.97202 0.485208 standard
5.98527 0.489903 standard
6.007 0.487108 standard
6.02193 0.486688 standard
6.07938 0.696516 standard
6.16509 0.711022 standard
8.04184 0.704626 standard
8.12749 0.655746 standard
3.83835 0.0324926 standard
3.88031 0.0501831 standard
3.95704 0.282905 standard
3.99138 0.561435 standard
4.02079 0.779174 standard
4.10882 0.0736523 standard
4.14244 0.0907121 standard
4.17281 0.158957 standard
4.21788 0.307664 standard
4.23794 0.266612 standard
4.25274 0.329996 standard
4.31735 1.0 standard
4.3506 0.680191 standard
5.97409 0.513613 standard
5.9863 0.513098 standard
6.00597 0.513263 standard
6.01925 0.510407 standard
6.08394 0.726128 standard
6.16093 0.750333 standard
8.04601 0.744617 standard
8.12303 0.700102 standard
3.91055 0.0762386 standard
3.92696 0.0933914 standard
3.93566 0.100053 standard
3.95218 0.106619 standard
3.9699 0.280532 standard
3.98471 0.327069 standard
3.99551 0.383 standard
4.01129 0.546472 standard
4.02824 0.526126 standard
4.04265 0.348074 standard
4.07248 0.100369 standard
4.08822 0.123702 standard
4.10063 0.0947012 standard
4.22795 0.354221 standard
4.24483 0.357862 standard
4.26883 0.198202 standard
4.32692 1.00001 standard
4.3479 0.845792 standard
4.36939 0.138523 standard
5.98491 0.576516 standard
5.99615 0.52931 standard
6.0074 0.576576 standard
6.10383 0.807781 standard
6.14229 0.806124 standard
8.06465 0.804147 standard
8.10321 0.804146 standard
3.93273 0.105891 standard
3.94337 0.125632 standard
3.94982 0.133735 standard
3.96049 0.135636 standard
3.97221 0.270944 standard
3.9821 0.303495 standard
3.98944 0.329462 standard
3.99908 0.301162 standard
4.02297 0.291817 standard
4.033 0.465635 standard
4.04258 0.316515 standard
4.06241 0.128955 standard
4.0725 0.171185 standard
4.08137 0.12539 standard
4.21652 0.174912 standard
4.23135 0.368964 standard
4.24214 0.369397 standard
4.25838 0.193671 standard
4.3144 0.173955 standard
4.33025 1.00002 standard
4.33685 0.83882 standard
4.34441 0.877163 standard
4.36086 0.144193 standard
5.98869 0.605816 standard
5.99608 0.52474 standard
6.00353 0.602772 standard
6.11027 0.806351 standard
6.13595 0.80589 standard
8.07099 0.804972 standard
8.09666 0.804971 standard
3.9432 0.141419 standard
3.95107 0.165587 standard
3.95612 0.174871 standard
3.964 0.173768 standard
3.97274 0.29669 standard
3.98018 0.327542 standard
3.98572 0.346095 standard
3.99302 0.311101 standard
4.02845 0.310625 standard
4.0359 0.495047 standard
4.04309 0.335768 standard
4.05796 0.168157 standard
4.06532 0.230888 standard
4.07222 0.164498 standard
4.22156 0.202622 standard
4.2329 0.429387 standard
4.2413 0.427441 standard
4.25328 0.218171 standard
4.31863 0.197427 standard
4.33166 1.0 standard
4.33694 0.970297 standard
4.34306 0.861191 standard
4.35616 0.174507 standard
5.99047 0.703449 standard
6.00164 0.704102 standard
6.11355 0.897714 standard
6.13278 0.897502 standard
8.07416 0.896901 standard
8.09339 0.896901 standard
3.94925 0.160324 standard
3.95548 0.186405 standard
3.95961 0.195502 standard
3.96586 0.191915 standard
3.97286 0.296433 standard
3.97883 0.324822 standard
3.98325 0.337557 standard
3.98912 0.301545 standard
4.03196 0.306789 standard
4.0379 0.483094 standard
4.04366 0.328424 standard
4.05556 0.187457 standard
4.06142 0.260691 standard
4.06702 0.183612 standard
4.22465 0.212613 standard
4.23352 0.451721 standard
4.241 0.445853 standard
4.25006 0.228717 standard
4.3213 0.209203 standard
4.3314 0.830848 standard
4.33698 1.00019 standard
4.34323 0.759518 standard
4.35323 0.192366 standard
5.99163 0.749598 standard
6.00048 0.749627 standard
6.11553 0.905912 standard
6.13089 0.905804 standard
8.07605 0.90522 standard
8.09151 0.905219 standard
3.95314 0.165462 standard
3.95831 0.191785 standard
3.96175 0.199725 standard
3.96694 0.19412 standard
3.97279 0.280116 standard
3.97778 0.305099 standard
3.98149 0.314595 standard
3.9864 0.280579 standard
4.03436 0.288239 standard
4.03932 0.446892 standard
4.04415 0.306828 standard
4.05406 0.192237 standard
4.05888 0.272119 standard
4.06358 0.187595 standard
4.22685 0.213223 standard
4.23396 0.441194 standard
4.2407 0.435984 standard
4.24795 0.224913 standard
4.32318 0.212324 standard
4.33146 0.719928 standard
4.33692 1.0 standard
4.34293 0.682044 standard
4.35126 0.19757 standard
5.99235 0.747745 standard
5.99976 0.747744 standard
6.11682 0.864174 standard
6.12961 0.864115 standard
8.07733 0.863633 standard
8.09022 0.863633 standard
3.95588 0.165995 standard
3.96029 0.191467 standard
3.9633 0.198346 standard
3.96773 0.192358 standard
3.97269 0.264092 standard
3.97697 0.286159 standard
3.98015 0.292648 standard
3.98438 0.260569 standard
4.03614 0.270796 standard
4.04034 0.423438 standard
4.04445 0.286188 standard
4.05306 0.19203 standard
4.05717 0.271675 standard
4.06124 0.18585 standard
4.22833 0.208715 standard
4.23433 0.428046 standard
4.2404 0.421068 standard
4.24645 0.219718 standard
4.32449 0.213606 standard
4.33159 0.650072 standard
4.33692 1.00001 standard
4.34274 0.625521 standard
4.34984 0.201203 standard
5.99288 0.745086 standard
5.99923 0.745114 standard
6.11771 0.817966 standard
6.12871 0.81793 standard
8.07823 0.817741 standard
8.08923 0.817741 standard
3.95692 0.165582 standard
3.96103 0.19028 standard
3.96387 0.196607 standard
3.968 0.190606 standard
3.97263 0.256368 standard
3.97663 0.2773 standard
3.9796 0.28295 standard
3.98355 0.251814 standard
4.0369 0.262428 standard
4.04081 0.411806 standard
4.04463 0.277027 standard
4.05264 0.190785 standard
4.05646 0.273209 standard
4.06024 0.184919 standard
4.2289 0.205231 standard
4.23452 0.416895 standard
4.24033 0.41575 standard
4.24588 0.215769 standard
4.32501 0.21412 standard
4.33169 0.621838 standard
4.33694 1.00017 standard
4.3426 0.607798 standard
4.34932 0.202136 standard
5.99304 0.737216 standard
5.99907 0.734968 standard
6.11811 0.796025 standard
6.12832 0.795997 standard
8.07862 0.795836 standard
8.08883 0.795836 standard
3.95784 0.165998 standard
3.96168 0.189829 standard
3.9644 0.195321 standard
3.96827 0.189566 standard
3.9726 0.250967 standard
3.97635 0.271288 standard
3.97913 0.27631 standard
3.98284 0.245545 standard
4.03755 0.256862 standard
4.04122 0.398832 standard
4.04483 0.270647 standard
4.05227 0.191896 standard
4.05586 0.27085 standard
4.05945 0.184471 standard
4.22943 0.205235 standard
4.23464 0.415535 standard
4.24014 0.405188 standard
4.2454 0.212066 standard
4.3255 0.215088 standard
4.33171 0.606797 standard
4.33695 1.00041 standard
4.34256 0.602003 standard
4.3488 0.207905 standard
5.99323 0.728086 standard
5.99888 0.728103 standard
6.1184 0.781831 standard
6.12802 0.781808 standard
8.07892 0.781669 standard
8.08854 0.781669 standard
3.95944 0.185141 standard
3.96285 0.212437 standard
3.96521 0.217617 standard
3.96865 0.209982 standard
3.97245 0.270612 standard
3.97579 0.291897 standard
3.97824 0.295582 standard
3.98155 0.262079 standard
4.03862 0.279845 standard
4.04185 0.432048 standard
4.04506 0.289795 standard
4.05174 0.21387 standard
4.05491 0.304253 standard
4.0581 0.204588 standard
4.23027 0.227499 standard
4.23502 0.454267 standard
4.23978 0.445267 standard
4.24454 0.241571 standard
4.32631 0.244559 standard
4.33184 0.648204 standard
4.33697 1.00085 standard
4.34242 0.653786 standard
4.34797 0.237054 standard
5.99352 0.823313 standard
5.99856 0.818863 standard
6.1189 0.843477 standard
6.12752 0.84346 standard
8.07942 0.84334 standard
8.08804 0.84334 standard
3.96003 0.211071 standard
3.96325 0.241696 standard
3.9655 0.246752 standard
3.96875 0.237162 standard
3.97244 0.302744 standard
3.9756 0.32657 standard
3.97794 0.330031 standard
3.98107 0.292703 standard
4.03909 0.3131 standard
4.04214 0.482209 standard
4.04519 0.32314 standard
4.05151 0.242917 standard
4.05452 0.345914 standard
4.05754 0.232123 standard
4.23061 0.256019 standard
4.23514 0.509641 standard
4.23963 0.501365 standard
4.24416 0.273754 standard
4.32662 0.28096 standard
4.33184 0.726063 standard
4.33698 1.0002 standard
4.34238 0.725431 standard
4.34762 0.267069 standard
5.99365 0.918574 standard
5.99846 0.918607 standard
6.1192 0.947263 standard
6.12723 0.947246 standard
8.07971 0.94675 standard
8.08784 0.94675 standard
3.9606 0.227243 standard
3.96366 0.257982 standard
3.96589 0.261908 standard
3.96897 0.253563 standard
3.97242 0.31992 standard
3.97543 0.344743 standard
3.97762 0.346307 standard
3.9806 0.306179 standard
4.03955 0.332561 standard
4.04244 0.513242 standard
4.04532 0.341066 standard
4.05127 0.261654 standard
4.05414 0.369448 standard
4.05703 0.249714 standard
4.23095 0.274543 standard
4.23523 0.541798 standard
4.23944 0.539959 standard
4.24386 0.291657 standard
4.32694 0.305073 standard
4.33189 0.773868 standard
4.33727 0.920235 standard
4.34234 0.769468 standard
4.34729 0.288785 standard
5.99378 0.994946 standard
5.99833 0.994954 standard
6.11939 1.0 standard
6.12703 0.99999 standard
8.07991 0.999874 standard
8.08754 0.999874 standard
3.96163 0.233524 standard
3.96441 0.267945 standard
3.96632 0.271678 standard
3.96913 0.258902 standard
3.97236 0.323459 standard
3.97509 0.34903 standard
3.97706 0.346195 standard
3.97977 0.304666 standard
4.04025 0.329273 standard
4.04288 0.506151 standard
4.04551 0.337665 standard
4.05098 0.265349 standard
4.05358 0.381019 standard
4.05618 0.25443 standard
4.23152 0.275766 standard
4.23555 0.542869 standard
4.23921 0.547359 standard
4.24329 0.292126 standard
4.32743 0.314796 standard
4.33193 0.775753 standard
4.33603 0.764721 standard
4.3379 0.776729 standard
4.34223 0.769908 standard
4.3468 0.295092 standard
5.99393 1.00003 standard
5.99813 0.986437 standard
6.11969 0.995166 standard
6.12673 0.995155 standard
8.08021 0.995059 standard
8.08725 0.995059 standard
3.96313 0.239549 standard
3.96548 0.273435 standard
3.96714 0.277324 standard
3.96951 0.265785 standard
3.97216 0.320265 standard
3.97448 0.342638 standard
3.97618 0.339564 standard
3.97848 0.299944 standard
4.04142 0.325002 standard
4.04362 0.503202 standard
4.04583 0.333675 standard
4.05045 0.27221 standard
4.05264 0.396104 standard
4.05483 0.261415 standard
4.23238 0.276356 standard
4.23586 0.553944 standard
4.23883 0.565181 standard
4.24238 0.295766 standard
4.32816 0.332975 standard
4.33202 0.770622 standard
4.33552 0.665104 standard
4.33846 0.664385 standard
4.34218 0.791933 standard
4.34597 0.315607 standard
5.9942 1.00052 standard
5.99789 0.988338 standard
6.12029 0.990642 standard
6.12614 0.990636 standard
8.0808 0.990567 standard
8.08665 0.990567 standard
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