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)

2-Deoxyinosine

Simulation outputs:

InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01756
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
Note 1 23?24

Sample description:

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

Spin System Matrix

19 20 25 26 27 23 24 21 22
19 2.591 -14.062 3.9 0 6.36 0 0 0 0
20 0 2.837 6.301 0 7.028 0 0 0 0
25 0 0 4.65 3.219 0 0 0 0 0
26 0 0 0 4.169 0 0 0 3.448 4.732
27 0 0 0 0 6.476 0 0 0 0
23 0 0 0 0 0 8.203 0 0 0
24 0 0 0 0 0 0 8.31 0 0
21 0 0 0 0 0 0 0 3.827 -12.575
22 0 0 0 0 0 0 0 0 3.774

Spectra

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

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PPM Amplitude Peak Type
0.0964929 standard
0.101816 standard
0.10218 standard
0.10042 standard
0.124224 standard
0.127984 standard
0.127773 standard
0.121077 standard
0.119443 standard
0.171004 standard
0.171136 standard
0.159466 standard
0.13668 standard
0.13653 standard
0.0952503 standard
0.121691 standard
0.123426 standard
0.297085 standard
0.31391 standard
0.304112 standard
0.316641 standard
0.127628 standard
0.125971 standard
0.120037 standard
0.232461 standard
0.157269 standard
0.156435 standard
0.223364 standard
0.11259 standard
0.113469 standard
0.169288 standard
0.159755 standard
0.159753 standard
0.169224 standard
0.113276 standard
0.213475 standard
0.315546 standard
0.315546 standard
0.213476 standard
1.0 standard
1.0 standard
0.015134 standard
0.024193 standard
0.0212871 standard
0.0365543 standard
0.191578 standard
0.20696 standard
0.228562 standard
0.246271 standard
0.273342 standard
0.262488 standard
0.238316 standard
0.217185 standard
0.0302673 standard
0.023402 standard
0.0313032 standard
0.363304 standard
0.412318 standard
1.00001 standard
0.181637 standard
0.280631 standard
0.124358 standard
0.168793 standard
0.172312 standard
0.0925652 standard
0.146268 standard
0.124268 standard
0.166222 standard
0.159196 standard
0.125842 standard
0.124989 standard
0.123754 standard
0.083829 standard
0.228934 standard
0.40983 standard
0.193145 standard
0.98981 standard
0.989801 standard
0.0293553 standard
0.0386859 standard
0.0357822 standard
0.046833 standard
0.180065 standard
0.239266 standard
0.255963 standard
0.234271 standard
0.36809 standard
0.266817 standard
0.197618 standard
0.048205 standard
0.0423431 standard
0.0433174 standard
0.0101571 standard
0.0119912 standard
0.424554 standard
0.451085 standard
0.988213 standard
0.01844 standard
0.152515 standard
0.259701 standard
0.147919 standard
0.173492 standard
0.191478 standard
0.0962739 standard
0.135668 standard
0.138239 standard
0.160575 standard
0.149199 standard
0.130481 standard
0.133229 standard
0.136934 standard
0.0942217 standard
0.224355 standard
0.389928 standard
0.203484 standard
1.0 standard
0.999996 standard
0.0422701 standard
0.0505597 standard
0.0483169 standard
0.0560574 standard
0.170403 standard
0.183368 standard
0.190623 standard
0.196593 standard
0.196935 standard
0.229785 standard
0.226879 standard
0.185241 standard
0.0643344 standard
0.0591622 standard
0.0530397 standard
0.0146412 standard
0.0162422 standard
0.421942 standard
0.444519 standard
0.882262 standard
0.0209201 standard
0.0140734 standard
0.141403 standard
0.246925 standard
0.176175 standard
0.199199 standard
0.0992585 standard
0.128941 standard
0.145981 standard
0.160422 standard
0.148065 standard
0.135941 standard
0.1408 standard
0.144185 standard
0.0995814 standard
0.218599 standard
0.368727 standard
0.208857 standard
1.0 standard
0.999998 standard
0.0480294 standard
0.0560266 standard
0.0536965 standard
0.0600371 standard
0.16743 standard
0.177447 standard
0.17826 standard
0.300589 standard
0.223815 standard
0.221743 standard
0.181327 standard
0.071313 standard
0.0671269 standard
0.0569988 standard
0.0172761 standard
0.0187512 standard
0.4141 standard
0.436749 standard
0.790161 standard
0.0233096 standard
0.0160916 standard
0.137915 standard
0.243296 standard
0.176578 standard
0.201074 standard
0.100251 standard
0.12697 standard
0.14942 standard
0.161795 standard
0.148538 standard
0.139197 standard
0.144473 standard
0.147356 standard
0.100926 standard
0.215445 standard
0.362787 standard
0.210982 standard
1.0 standard
0.999998 standard
0.0530271 standard
0.0602012 standard
0.058843 standard
0.0636705 standard
0.163402 standard
0.170928 standard
0.171702 standard
0.170813 standard
0.170495 standard
0.220482 standard
0.218364 standard
0.177584 standard
0.0767139 standard
0.0727166 standard
0.0598799 standard
0.0201429 standard
0.021523 standard
0.406941 standard
0.430693 standard
0.687592 standard
0.0260662 standard
0.0186631 standard
0.135458 standard
0.240979 standard
0.177158 standard
0.203738 standard
0.101349 standard
0.123995 standard
0.151049 standard
0.162075 standard
0.149326 standard
0.141493 standard
0.148096 standard
0.151462 standard
0.103688 standard
0.213357 standard
0.354796 standard
0.213343 standard
1.0 standard
0.999998 standard
0.0783586 standard
0.0841681 standard
0.0838414 standard
0.0845141 standard
0.142149 standard
0.14592 standard
0.146515 standard
0.137949 standard
0.137713 standard
0.194349 standard
0.194778 standard
0.163822 standard
0.111225 standard
0.11073 standard
0.0789972 standard
0.0529624 standard
0.0546234 standard
0.359637 standard
0.750543 standard
0.414719 standard
0.056439 standard
0.0521962 standard
0.124264 standard
0.234639 standard
0.164921 standard
0.167907 standard
0.211922 standard
0.107589 standard
0.116589 standard
0.16622 standard
0.156835 standard
0.152714 standard
0.163648 standard
0.164369 standard
0.110242 standard
0.21358 standard
0.329287 standard
0.213563 standard
1.0 standard
1.0 standard
0.0882497 standard
0.0937579 standard
0.0938484 standard
0.0930434 standard
0.132277 standard
0.136086 standard
0.136163 standard
0.12874 standard
0.127512 standard
0.182076 standard
0.182313 standard
0.161065 standard
0.125564 standard
0.125296 standard
0.0877103 standard
0.0824776 standard
0.085482 standard
0.33202 standard
0.371192 standard
0.345309 standard
0.366131 standard
0.0882485 standard
0.0840004 standard
0.121027 standard
0.232704 standard
0.160801 standard
0.164379 standard
0.217447 standard
0.109891 standard
0.115498 standard
0.168073 standard
0.159704 standard
0.157114 standard
0.166414 standard
0.166556 standard
0.111113 standard
0.2134 standard
0.324481 standard
0.2134 standard
1.0 standard
1.0 standard
0.0933538 standard
0.0987439 standard
0.0990203 standard
0.0975612 standard
0.127248 standard
0.130926 standard
0.130762 standard
0.123938 standard
0.122484 standard
0.174077 standard
0.174253 standard
0.160017 standard
0.134929 standard
0.134798 standard
0.0923533 standard
0.105193 standard
0.108944 standard
0.311973 standard
0.335247 standard
0.317948 standard
0.336813 standard
0.110853 standard
0.108242 standard
0.121308 standard
0.233882 standard
0.159647 standard
0.159244 standard
0.221068 standard
0.109435 standard
0.113245 standard
0.167223 standard
0.158638 standard
0.158708 standard
0.171251 standard
0.113306 standard
0.213377 standard
0.329011 standard
0.213378 standard
1.0 standard
1.0 standard
0.0964949 standard
0.101815 standard
0.102178 standard
0.100419 standard
0.124216 standard
0.127973 standard
0.127763 standard
0.121071 standard
0.119469 standard
0.170986 standard
0.171116 standard
0.159446 standard
0.136664 standard
0.136514 standard
0.0952533 standard
0.121712 standard
0.123447 standard
0.29706 standard
0.313879 standard
0.304084 standard
0.316608 standard
0.127647 standard
0.125993 standard
0.120028 standard
0.232438 standard
0.157239 standard
0.156405 standard
0.223345 standard
0.112585 standard
0.113464 standard
0.169256 standard
0.159726 standard
0.159724 standard
0.169192 standard
0.113271 standard
0.213473 standard
0.315494 standard
0.315494 standard
0.213474 standard
1.0 standard
1.0 standard
0.098822 standard
0.104071 standard
0.104438 standard
0.102521 standard
0.122026 standard
0.125638 standard
0.125369 standard
0.118906 standard
0.117227 standard
0.171172 standard
0.171249 standard
0.160908 standard
0.142429 standard
0.142343 standard
0.0973803 standard
0.137623 standard
0.136728 standard
0.28562 standard
0.297752 standard
0.2945 standard
0.299398 standard
0.140159 standard
0.136442 standard
0.117431 standard
0.230572 standard
0.156486 standard
0.158791 standard
0.227276 standard
0.114942 standard
0.113299 standard
0.167234 standard
0.160489 standard
0.160539 standard
0.173618 standard
0.113402 standard
0.213513 standard
0.324642 standard
0.213514 standard
1.0 standard
1.0 standard
0.100171 standard
0.105756 standard
0.106186 standard
0.103857 standard
0.120715 standard
0.124009 standard
0.123695 standard
0.11763 standard
0.115887 standard
0.164012 standard
0.164133 standard
0.156417 standard
0.146405 standard
0.0987533 standard
0.147289 standard
0.146816 standard
0.281584 standard
0.281792 standard
0.284542 standard
0.286613 standard
0.149938 standard
0.147391 standard
0.115348 standard
0.227189 standard
0.159308 standard
0.157287 standard
0.230864 standard
0.11513 standard
0.113418 standard
0.169056 standard
0.160277 standard
0.160458 standard
0.16943 standard
0.113453 standard
0.213548 standard
0.315676 standard
0.315677 standard
0.213617 standard
1.0 standard
1.0 standard
0.100861 standard
0.106307 standard
0.106627 standard
0.104362 standard
0.120224 standard
0.123664 standard
0.123268 standard
0.117005 standard
0.115281 standard
0.1652 standard
0.165302 standard
0.15771 standard
0.1425 standard
0.142393 standard
0.0993203 standard
0.15123 standard
0.15094 standard
0.277574 standard
0.278522 standard
0.280331 standard
0.282241 standard
0.153892 standard
0.151547 standard
0.115248 standard
0.225123 standard
0.158364 standard
0.1563 standard
0.229505 standard
0.115385 standard
0.113189 standard
0.171975 standard
0.161717 standard
0.161717 standard
0.171975 standard
0.113189 standard
0.213621 standard
0.321354 standard
0.213548 standard
1.0 standard
1.0 standard
0.101243 standard
0.107053 standard
0.107425 standard
0.104787 standard
0.119679 standard
0.123108 standard
0.122776 standard
0.116604 standard
0.114777 standard
0.167748 standard
0.16781 standard
0.160009 standard
0.145972 standard
0.145906 standard
0.0997953 standard
0.154787 standard
0.154649 standard
0.274013 standard
0.27476 standard
0.276699 standard
0.278465 standard
0.157654 standard
0.155509 standard
0.11546 standard
0.228308 standard
0.155878 standard
0.155883 standard
0.228303 standard
0.11546 standard
0.113306 standard
0.175837 standard
0.157833 standard
0.157762 standard
0.167297 standard
0.113477 standard
0.213531 standard
0.3293 standard
0.213608 standard
1.0 standard
1.0 standard
0.102135 standard
0.107827 standard
0.108215 standard
0.105585 standard
0.118888 standard
0.12211 standard
0.121668 standard
0.115707 standard
0.113979 standard
0.157796 standard
0.157929 standard
0.159654 standard
0.147095 standard
0.147038 standard
0.10056 standard
0.160778 standard
0.160868 standard
0.267834 standard
0.268273 standard
0.27053 standard
0.272067 standard
0.163593 standard
0.161716 standard
0.115457 standard
0.232998 standard
0.158021 standard
0.154291 standard
0.230985 standard
0.115372 standard
0.113312 standard
0.16717 standard
0.1624 standard
0.1624 standard
0.16717 standard
0.113312 standard
0.213622 standard
0.33163 standard
0.213534 standard
1.0 standard
1.0 standard
0.102439 standard
0.107994 standard
0.108476 standard
0.105957 standard
0.118492 standard
0.121941 standard
0.121501 standard
0.115329 standard
0.113655 standard
0.161927 standard
0.162015 standard
0.15607 standard
0.153404 standard
0.100928 standard
0.16339 standard
0.163548 standard
0.265241 standard
0.265571 standard
0.267854 standard
0.269306 standard
0.166219 standard
0.164443 standard
0.115236 standard
0.225657 standard
0.157214 standard
0.157217 standard
0.225654 standard
0.115236 standard
0.113304 standard
0.162152 standard
0.163568 standard
0.159525 standard
0.159525 standard
0.163568 standard
0.162152 standard
0.113304 standard
0.213631 standard
0.323678 standard
0.213539 standard
1.0 standard
1.0 standard
0.102874 standard
0.108258 standard
0.108582 standard
0.106257 standard
0.118275 standard
0.121495 standard
0.121128 standard
0.115153 standard
0.113314 standard
0.157692 standard
0.157815 standard
0.161218 standard
0.150095 standard
0.101207 standard
0.165702 standard
0.165967 standard
0.262806 standard
0.263012 standard
0.265492 standard
0.266853 standard
0.168612 standard
0.166953 standard
0.115306 standard
0.223142 standard
0.155059 standard
0.156561 standard
0.230844 standard
0.115087 standard
0.113501 standard
0.169281 standard
0.156393 standard
0.156393 standard
0.169281 standard
0.1135 standard
0.213581 standard
0.315694 standard
0.213581 standard
1.0 standard
1.0 standard
0.103499 standard
0.108765 standard
0.109085 standard
0.106759 standard
0.117736 standard
0.120832 standard
0.120345 standard
0.114503 standard
0.112749 standard
0.171849 standard
0.155157 standard
0.155194 standard
0.10176 standard
0.169913 standard
0.170293 standard
0.258772 standard
0.258811 standard
0.261646 standard
0.262861 standard
0.172723 standard
0.171226 standard
0.115098 standard
0.231442 standard
0.159629 standard
0.15499 standard
0.228888 standard
0.114998 standard
0.113444 standard
0.161092 standard
0.162885 standard
0.165876 standard
0.165935 standard
0.173698 standard
0.11321 standard
0.213509 standard
0.324739 standard
0.213615 standard
1.0 standard
1.0 standard
0.104119 standard
0.109745 standard
0.110279 standard
0.107756 standard
0.116774 standard
0.120017 standard
0.119758 standard
0.113768 standard
0.111911 standard
0.171882 standard
0.153989 standard
0.157653 standard
0.102594 standard
0.176447 standard
0.176988 standard
0.252152 standard
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0.255657 standard
0.179275 standard
0.178012 standard
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0.226293 standard
0.15513 standard
0.155131 standard
0.226292 standard
0.115133 standard
0.113208 standard
0.159962 standard
0.162197 standard
0.156091 standard
0.156222 standard
0.17504 standard
0.113433 standard
0.213628 standard
0.327221 standard
0.213503 standard
1.0 standard
1.0 standard
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