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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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)

DGMP

Simulation outputs:

InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01403
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Note 1 None
Additional coupling constants
Spin Coupling constant
24 4.192
25 4.192

Sample description:

Compound Type Concentration
2'-Deoxyguanosine 5'-monophosphate Solute Saturatedn/a
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

26 27 29 30 31 28 24 25
26 2.53 -14.423 3.706 0 6.549 0 0 0
27 0 2.763 6.286 0 6.823 0 0 0
29 0 0 4.704 3.055 0 0 0 0
30 0 0 0 4.225 0 0 4.997 4.997
31 0 0 0 0 6.246 0 0 0
28 0 0 0 0 0 8.128 0 0
24 0 0 0 0 0 0 3.961 -12.4
25 0 0 0 0 0 0 0 3.961

Spectra

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

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PPM Amplitude Peak Type
2.50489 0.115381 standard
2.51233 0.127227 standard
2.5179 0.128561 standard
2.52537 0.12529 standard
2.53373 0.154806 standard
2.54119 0.162581 standard
2.54675 0.161596 standard
2.55419 0.147016 standard
2.73666 0.14083 standard
2.74979 0.255899 standard
2.76317 0.18299 standard
2.77864 0.201283 standard
2.79167 0.110649 standard
3.95129 0.528335 standard
3.96048 0.892539 standard
3.96956 0.553868 standard
4.21265 0.154328 standard
4.21916 0.207001 standard
4.22252 0.301718 standard
4.22865 0.295152 standard
4.23201 0.192616 standard
4.23853 0.140667 standard
4.69143 0.155419 standard
4.69815 0.264715 standard
4.7043 0.288754 standard
4.71051 0.267566 standard
4.71728 0.154941 standard
6.23258 0.262414 standard
6.2459 0.503359 standard
6.25933 0.262255 standard
8.12831 1.0 standard
2.11033 0.0166401 standard
2.22072 0.0277401 standard
2.27786 0.0261491 standard
2.47179 0.21872 standard
2.52656 0.250526 standard
2.57931 0.275645 standard
2.66277 0.397341 standard
2.74494 0.278007 standard
2.8285 0.235296 standard
3.02632 0.0372641 standard
3.18878 0.0300711 standard
3.81845 0.189877 standard
3.85504 0.2093 standard
3.95671 0.707098 standard
4.05685 0.604993 standard
4.16507 0.291243 standard
4.25551 0.199015 standard
4.30916 0.143348 standard
4.40448 0.096472 standard
4.55505 0.17106 standard
4.67916 0.236152 standard
4.73371 0.200632 standard
4.79525 0.166982 standard
4.86791 0.109183 standard
6.0831 0.270605 standard
6.24976 0.485267 standard
6.41652 0.232272 standard
8.12831 1.0 standard
2.26807 0.029855 standard
2.33772 0.041364 standard
2.37843 0.0393961 standard
2.44998 0.056441 standard
2.50826 0.192263 standard
2.58369 0.352476 standard
2.61692 0.269178 standard
2.6892 0.485053 standard
2.79641 0.205172 standard
2.92892 0.0571831 standard
3.0364 0.040587 standard
3.88229 0.298047 standard
3.95853 0.76514 standard
4.02888 0.53599 standard
4.13356 0.186675 standard
4.18117 0.233814 standard
4.22478 0.179956 standard
4.24854 0.188104 standard
4.27063 0.169791 standard
4.34241 0.0967594 standard
4.60118 0.162068 standard
4.66884 0.227971 standard
4.69834 0.228412 standard
4.74737 0.201024 standard
4.81361 0.1236 standard
6.13636 0.26811 standard
6.24761 0.494963 standard
6.35885 0.242239 standard
8.12831 1.0 standard
2.34245 0.0424892 standard
2.39281 0.0540196 standard
2.42475 0.0525075 standard
2.47588 0.064353 standard
2.52256 0.182092 standard
2.57318 0.208521 standard
2.60731 0.258982 standard
2.62152 0.258678 standard
2.6549 0.226398 standard
2.70253 0.311533 standard
2.7825 0.193876 standard
2.88188 0.0774952 standard
2.9624 0.050516 standard
3.90055 0.366947 standard
3.9592 0.797857 standard
4.01334 0.53806 standard
4.15318 0.167233 standard
4.19037 0.217886 standard
4.20568 0.213207 standard
4.24593 0.200283 standard
4.31192 0.103557 standard
4.62588 0.160177 standard
4.67314 0.236203 standard
4.70334 0.241252 standard
4.74112 0.218309 standard
4.78621 0.132275 standard
6.16342 0.260161 standard
6.24687 0.497456 standard
6.33033 0.253623 standard
8.12831 1.0 standard
2.36626 0.0497852 standard
2.41047 0.0611588 standard
2.43926 0.0598622 standard
2.48403 0.0697491 standard
2.52638 0.183016 standard
2.57067 0.20171 standard
2.59966 0.21296 standard
2.63985 0.314969 standard
2.70705 0.301718 standard
2.7784 0.189365 standard
2.86658 0.086879 standard
2.93825 0.0550737 standard
3.90729 0.391146 standard
3.95942 0.809144 standard
4.00794 0.540319 standard
4.16021 0.163305 standard
4.19372 0.214352 standard
4.20938 0.219285 standard
4.24556 0.210523 standard
4.30187 0.106613 standard
4.63429 0.159821 standard
4.6753 0.240977 standard
4.70445 0.249208 standard
4.73802 0.227254 standard
4.77705 0.135901 standard
6.17248 0.260968 standard
6.24667 0.502891 standard
6.32086 0.258313 standard
8.12831 1.0 standard
2.38487 0.0546606 standard
2.42426 0.0658692 standard
2.45048 0.064926 standard
2.49032 0.0734347 standard
2.52899 0.180863 standard
2.56844 0.19578 standard
2.59469 0.201884 standard
2.63681 0.245119 standard
2.64363 0.243415 standard
2.71089 0.297024 standard
2.77542 0.187355 standard
2.85464 0.0957896 standard
2.91919 0.0589491 standard
3.91274 0.409068 standard
3.95957 0.818691 standard
4.00349 0.541974 standard
4.16606 0.160767 standard
4.19649 0.211979 standard
4.21213 0.22652 standard
4.24419 0.219912 standard
4.29391 0.109355 standard
4.64108 0.159465 standard
4.67734 0.245691 standard
4.70477 0.256546 standard
4.73489 0.233532 standard
4.76973 0.137766 standard
6.17977 0.26232 standard
6.24652 0.507064 standard
6.31329 0.262301 standard
8.12831 1.0 standard
2.4631 0.0866106 standard
2.48197 0.0975036 standard
2.49573 0.0980041 standard
2.51471 0.0994565 standard
2.53516 0.165806 standard
2.55405 0.174915 standard
2.5678 0.175327 standard
2.58667 0.158368 standard
2.69998 0.153837 standard
2.73254 0.274421 standard
2.76558 0.180641 standard
2.80459 0.152034 standard
2.83718 0.0849486 standard
3.93705 0.488175 standard
3.96022 0.860749 standard
3.98272 0.549885 standard
4.19433 0.153318 standard
4.21008 0.206511 standard
4.21874 0.271814 standard
4.23416 0.26937 standard
4.25882 0.127073 standard
4.67229 0.156411 standard
4.68944 0.258585 standard
4.7045 0.279221 standard
4.71996 0.257985 standard
4.73688 0.149088 standard
6.21266 0.262402 standard
6.24605 0.503979 standard
6.27944 0.262401 standard
8.12831 1.0 standard
2.48677 0.101575 standard
2.49927 0.112738 standard
2.50855 0.113853 standard
2.52102 0.112716 standard
2.53483 0.159567 standard
2.54737 0.168226 standard
2.55654 0.167781 standard
2.56904 0.152028 standard
2.71991 0.146477 standard
2.74166 0.263781 standard
2.76385 0.181098 standard
2.78974 0.177239 standard
2.8115 0.0981622 standard
3.94505 0.510842 standard
3.96041 0.878724 standard
3.97549 0.552072 standard
4.20441 0.153316 standard
4.21501 0.206307 standard
4.22075 0.290344 standard
4.23102 0.280706 standard
4.24751 0.134002 standard
4.68287 0.154655 standard
4.69422 0.26258 standard
4.70439 0.284068 standard
4.71471 0.262339 standard
4.72596 0.153232 standard
6.22366 0.262339 standard
6.24595 0.503945 standard
6.26825 0.262335 standard
8.12831 1.0 standard
2.49816 0.109994 standard
2.50748 0.12135 standard
2.51452 0.122716 standard
2.52379 0.120405 standard
2.53423 0.156548 standard
2.54358 0.164684 standard
2.55051 0.163887 standard
2.55984 0.148906 standard
2.73031 0.142946 standard
2.74667 0.258715 standard
2.76343 0.183815 standard
2.78266 0.191799 standard
2.79901 0.105733 standard
3.94891 0.522063 standard
3.96043 0.882635 standard
3.97178 0.552617 standard
4.2095 0.155016 standard
4.21756 0.206304 standard
4.22182 0.298282 standard
4.22953 0.290369 standard
4.23353 0.191044 standard
4.24188 0.137585 standard
4.68818 0.155094 standard
4.69663 0.265847 standard
4.70435 0.287707 standard
4.71207 0.265846 standard
4.72052 0.155089 standard
6.22921 0.262368 standard
6.2459 0.501494 standard
6.2626 0.26237 standard
8.12831 1.0 standard
2.50489 0.115381 standard
2.51233 0.127221 standard
2.5179 0.128554 standard
2.52537 0.125284 standard
2.53373 0.15479 standard
2.54119 0.162561 standard
2.54675 0.161577 standard
2.55419 0.147005 standard
2.73666 0.140823 standard
2.74979 0.255879 standard
2.76317 0.182966 standard
2.77864 0.201281 standard
2.79167 0.110651 standard
3.95129 0.528327 standard
3.96048 0.892071 standard
3.96956 0.553854 standard
4.21265 0.154321 standard
4.21916 0.207007 standard
4.22252 0.301871 standard
4.22862 0.29459 standard
4.23203 0.191973 standard
4.23853 0.140612 standard
4.69142 0.155213 standard
4.69818 0.266469 standard
4.7043 0.288843 standard
4.71051 0.26755 standard
4.71728 0.154928 standard
6.23258 0.262416 standard
6.2459 0.503427 standard
6.25923 0.262417 standard
8.12831 1.0 standard
2.50925 0.118938 standard
2.5155 0.131262 standard
2.52009 0.132625 standard
2.52636 0.128654 standard
2.53333 0.153736 standard
2.53949 0.16104 standard
2.54418 0.159929 standard
2.55033 0.145841 standard
2.74102 0.139554 standard
2.75187 0.254155 standard
2.76315 0.184583 standard
2.77597 0.208061 standard
2.78682 0.114061 standard
3.95283 0.532716 standard
3.96049 0.890648 standard
3.96807 0.553351 standard
4.21471 0.15374 standard
4.22019 0.207003 standard
4.22297 0.303535 standard
4.22808 0.298213 standard
4.23075 0.1968 standard
4.23636 0.142055 standard
4.69359 0.155451 standard
4.69917 0.267304 standard
4.7043 0.289381 standard
4.70952 0.265495 standard
4.71511 0.155273 standard
6.23476 0.26233 standard
6.2459 0.500086 standard
6.25705 0.26233 standard
8.12831 1.0 standard
2.51242 0.12193 standard
2.51767 0.134013 standard
2.52168 0.135452 standard
2.52696 0.131446 standard
2.53293 0.152622 standard
2.5383 0.159866 standard
2.5423 0.158942 standard
2.54756 0.144949 standard
2.74409 0.138434 standard
2.75351 0.251271 standard
2.76311 0.184513 standard
2.77403 0.21166 standard
2.78345 0.116439 standard
3.95392 0.535265 standard
3.96048 0.892596 standard
3.96699 0.553005 standard
4.21628 0.153974 standard
4.22091 0.206618 standard
4.22332 0.304781 standard
4.22773 0.300185 standard
4.23007 0.197701 standard
4.23478 0.143829 standard
4.69506 0.154881 standard
4.69991 0.26397 standard
4.70435 0.289048 standard
4.70875 0.26926 standard
4.71354 0.155333 standard
6.23634 0.262198 standard
6.24595 0.501442 standard
6.25547 0.26242 standard
8.12831 1.0 standard
2.5136 0.122834 standard
2.51856 0.135171 standard
2.52228 0.136598 standard
2.52726 0.132334 standard
2.53283 0.152441 standard
2.5378 0.159769 standard
2.54151 0.158578 standard
2.54647 0.144374 standard
2.74538 0.138143 standard
2.7541 0.248074 standard
2.76309 0.183619 standard
2.77334 0.211366 standard
2.78206 0.117537 standard
3.95441 0.536392 standard
3.96052 0.89783 standard
3.96659 0.552963 standard
4.21687 0.154015 standard
4.2212 0.207365 standard
4.22342 0.305349 standard
4.22753 0.301052 standard
4.22968 0.199058 standard
4.23409 0.144521 standard
4.6957 0.154868 standard
4.70019 0.27099 standard
4.7043 0.290989 standard
4.70846 0.265636 standard
4.71295 0.155073 standard
6.23704 0.262457 standard
6.2459 0.504879 standard
6.25477 0.262457 standard
8.12831 1.0 standard
2.51469 0.123796 standard
2.51936 0.136607 standard
2.52277 0.138009 standard
2.52745 0.133137 standard
2.53273 0.152379 standard
2.5373 0.159443 standard
2.54082 0.157926 standard
2.54548 0.14397 standard
2.74647 0.137799 standard
2.75465 0.250018 standard
2.76307 0.18326 standard
2.77269 0.215148 standard
2.78087 0.118429 standard
3.95478 0.537129 standard
3.96052 0.894009 standard
3.96622 0.552685 standard
4.21736 0.153297 standard
4.22147 0.206392 standard
4.22358 0.306297 standard
4.22743 0.301948 standard
4.2336 0.144658 standard
4.69624 0.155367 standard
4.70045 0.263046 standard
4.7043 0.28933 standard
4.70822 0.268046 standard
4.71236 0.155749 standard
6.23753 0.262287 standard
6.2459 0.50389 standard
6.25428 0.262287 standard
8.12831 1.0 standard
2.51647 0.125676 standard
2.52054 0.137876 standard
2.52367 0.139075 standard
2.52785 0.13485 standard
2.53243 0.151675 standard
2.53661 0.158474 standard
2.53973 0.157514 standard
2.5438 0.143791 standard
2.74836 0.137299 standard
2.75559 0.250329 standard
2.76305 0.183909 standard
2.77165 0.21892 standard
2.77889 0.119982 standard
3.95542 0.53946 standard
3.96052 0.895701 standard
3.96558 0.553324 standard
4.21825 0.152959 standard
4.22196 0.20797 standard
4.22378 0.307629 standard
4.22718 0.304287 standard
4.22896 0.20211 standard
4.23262 0.146596 standard
4.69713 0.155102 standard
4.70089 0.263202 standard
4.7043 0.286177 standard
4.70778 0.268785 standard
4.71147 0.155528 standard
6.23852 0.262487 standard
6.2459 0.502237 standard
6.25329 0.262487 standard
8.12831 1.0 standard
2.51717 0.12586 standard
2.52114 0.13852 standard
2.52407 0.140252 standard
2.52795 0.135404 standard
2.53243 0.151505 standard
2.53631 0.158807 standard
2.53924 0.157552 standard
2.54311 0.143519 standard
2.74905 0.136915 standard
2.75599 0.248058 standard
2.76305 0.18502 standard
2.77116 0.218464 standard
2.77809 0.120488 standard
3.95569 0.542357 standard
3.96051 0.898442 standard
3.96531 0.55066 standard
4.21864 0.152191 standard
4.22215 0.204795 standard
4.22388 0.30631 standard
4.22708 0.306144 standard
4.2288 0.204135 standard
4.23232 0.149282 standard
4.69752 0.155534 standard
4.70102 0.265912 standard
4.70435 0.289477 standard
4.70758 0.267229 standard
4.71108 0.155703 standard
6.23892 0.262516 standard
6.2459 0.501273 standard
6.25289 0.262516 standard
8.12831 1.0 standard
2.51786 0.126507 standard
2.52163 0.139575 standard
2.52436 0.140994 standard
2.52815 0.135875 standard
2.53233 0.151495 standard
2.53601 0.158162 standard
2.53884 0.156849 standard
2.54251 0.143284 standard
2.74974 0.136677 standard
2.75633 0.251714 standard
2.76316 0.186578 standard
2.77076 0.217964 standard
2.7773 0.121175 standard
3.9559 0.542603 standard
3.96049 0.893508 standard
3.96506 0.550159 standard
4.21904 0.153851 standard
4.22223 0.20844 standard
4.22388 0.31134 standard
4.22698 0.311197 standard
4.22862 0.207885 standard
4.23193 0.152582 standard
4.69781 0.154571 standard
4.70123 0.263738 standard
4.70435 0.28911 standard
4.70737 0.265177 standard
4.71079 0.154746 standard
6.23922 0.262327 standard
6.2459 0.500066 standard
6.25259 0.262327 standard
8.12831 1.0 standard
2.51905 0.127838 standard
2.52242 0.140465 standard
2.52496 0.141945 standard
2.52835 0.137203 standard
2.53213 0.151097 standard
2.53551 0.157954 standard
2.53805 0.156636 standard
2.54142 0.14273 standard
2.75103 0.136524 standard
2.75693 0.248238 standard
2.76314 0.185707 standard
2.77002 0.222593 standard
2.77601 0.122095 standard
3.95634 0.544523 standard
3.96051 0.891467 standard
3.96467 0.550238 standard
4.21952 0.152449 standard
4.22246 0.203168 standard
4.22408 0.309543 standard
4.22688 0.311804 standard
4.22832 0.20963 standard
4.23133 0.152961 standard
4.6984 0.155027 standard
4.70146 0.266497 standard
4.7043 0.290937 standard
4.70714 0.266497 standard
4.7102 0.155026 standard
6.23981 0.262276 standard
6.2459 0.497798 standard
6.252 0.262276 standard
8.12831 1.0 standard
2.52083 0.129375 standard
2.52371 0.142228 standard
2.52586 0.144121 standard
2.52864 0.138878 standard
2.53193 0.150168 standard
2.53481 0.15725 standard
2.53696 0.156394 standard
2.53974 0.14273 standard
2.75292 0.135952 standard
2.75792 0.241006 standard
2.76312 0.187078 standard
2.76898 0.226998 standard
2.77403 0.123698 standard
3.95697 0.543518 standard
3.96051 0.888556 standard
3.96403 0.548348 standard
4.22051 0.153715 standard
4.22293 0.204899 standard
4.22428 0.31016 standard
4.22663 0.312406 standard
4.22789 0.207929 standard
4.23045 0.152384 standard
4.69929 0.154564 standard
4.7019 0.267155 standard
4.7043 0.286757 standard
4.7067 0.267155 standard
4.70932 0.154564 standard
6.2408 0.262537 standard
6.2459 0.493019 standard
6.25101 0.262537 standard
8.12831 1.0 standard
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