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)

D-pinitol

Simulation outputs:

InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7- Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00655
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7-
Note 1 assigned hmbc,hsqc
Note 2 20,21,22->7->19

Sample description:

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

Spin System Matrix

20 21 22 19 17 15 14 16 18
20 3.583 -11.5 -11.5 0 0 0 0 0 0
21 0 3.583 -11.5 0 0 0 0 0 0
22 0 0 3.583 0 0 0 0 0 0
19 0 0 0 3.33 9.808 0 0 0 9.808
17 0 0 0 0 3.8 3.352 0 0 0
15 0 0 0 0 0 3.989 4.42 0 0
14 0 0 0 0 0 0 3.998 3.366 0
16 0 0 0 0 0 0 0 3.747 9.813
18 0 0 0 0 0 0 0 0 3.637

Spectra

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

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PPM Amplitude Peak Type
3.31004 0.0768243 standard
3.32958 0.165928 standard
3.34912 0.0926582 standard
3.5833 1.0 standard
3.61733 0.0793832 standard
3.63689 0.16711 standard
3.65641 0.0964572 standard
3.73563 0.0978049 standard
3.74128 0.0993034 standard
3.75521 0.0699182 standard
3.76088 0.071353 standard
3.78713 0.0861842 standard
3.79282 0.0889894 standard
3.80674 0.0801056 standard
3.81242 0.082707 standard
3.97971 0.0493256 standard
3.98852 0.180253 standard
3.99343 0.28673 standard
3.99826 0.17704 standard
4.00706 0.0471967 standard
3.02423 0.0112771 standard
3.23619 0.0294181 standard
3.58417 1.0 standard
3.97821 0.359026 standard
3.1377 0.0199631 standard
3.18184 0.0209631 standard
3.30439 0.048412 standard
3.33885 0.0448083 standard
3.45803 0.119886 standard
3.5834 1.0 standard
3.74026 0.277403 standard
3.91582 0.117639 standard
3.98368 0.321675 standard
3.1907 0.026073 standard
3.21537 0.0257383 standard
3.3081 0.0718154 standard
3.33161 0.0514451 standard
3.40424 0.0660341 standard
3.43048 0.0893052 standard
3.51411 0.0903975 standard
3.58333 1.00001 standard
3.62554 0.229367 standard
3.72597 0.301288 standard
3.86578 0.080868 standard
3.87922 0.0776621 standard
3.9364 0.065247 standard
3.98528 0.316018 standard
3.20798 0.029014 standard
3.22598 0.0287093 standard
3.31326 0.0820206 standard
3.40181 0.0695471 standard
3.42143 0.086783 standard
3.52552 0.0926456 standard
3.58331 1.0 standard
3.6278 0.207371 standard
3.7218 0.266777 standard
3.85657 0.077769 standard
3.87099 0.0743761 standard
3.91175 0.0317071 standard
3.9848 0.312042 standard
3.22171 0.0319664 standard
3.23467 0.031804 standard
3.31665 0.0903067 standard
3.39936 0.0724524 standard
3.41362 0.0851157 standard
3.5367 0.0952352 standard
3.58331 1.0 standard
3.62934 0.191412 standard
3.71508 0.24228 standard
3.85165 0.0757643 standard
3.86361 0.072888 standard
3.89568 0.0248153 standard
3.98459 0.307956 standard
3.99642 0.301452 standard
3.27924 0.0574923 standard
3.32677 0.137581 standard
3.3745 0.0936733 standard
3.5834 1.0 standard
3.63452 0.154067 standard
3.6815 0.110561 standard
3.73019 0.107041 standard
3.73357 0.10768 standard
3.7769 0.122457 standard
3.78277 0.127387 standard
3.81915 0.063543 standard
3.82511 0.067276 standard
3.83145 0.0692961 standard
3.96684 0.040864 standard
3.98709 0.28054 standard
3.99388 0.276272 standard
3.99958 0.261783 standard
3.29641 0.0699248 standard
3.32864 0.160455 standard
3.36092 0.097546 standard
3.5833 1.0 standard
3.60342 0.0948455 standard
3.636 0.164884 standard
3.66812 0.10445 standard
3.72918 0.0980891 standard
3.73781 0.102303 standard
3.76187 0.0592573 standard
3.77085 0.0725433 standard
3.77905 0.0897183 standard
3.78826 0.0889582 standard
3.79954 0.0209 standard
3.81188 0.0709863 standard
3.82087 0.0756048 standard
3.97364 0.0428691 standard
3.9889 0.265381 standard
3.99354 0.278737 standard
3.99786 0.255803 standard
4.01309 0.0379963 standard
3.30496 0.0744223 standard
3.32928 0.164756 standard
3.35362 0.0950963 standard
3.5833 1.0 standard
3.6122 0.0811179 standard
3.6366 0.166413 standard
3.66089 0.0995344 standard
3.73306 0.0972261 standard
3.73994 0.0996391 standard
3.75754 0.0641365 standard
3.76444 0.0669561 standard
3.78414 0.0836357 standard
3.79112 0.0884038 standard
3.80861 0.0759118 standard
3.81558 0.0787173 standard
3.97741 0.0460436 standard
3.99344 0.277765 standard
4.00937 0.0425264 standard
3.31004 0.0768343 standard
3.32958 0.165934 standard
3.34912 0.0926682 standard
3.5833 1.0 standard
3.61733 0.0793902 standard
3.6369 0.167118 standard
3.65639 0.0964833 standard
3.73563 0.097828 standard
3.74128 0.0993055 standard
3.75519 0.070203 standard
3.76089 0.0709963 standard
3.78713 0.0861831 standard
3.79282 0.0889959 standard
3.80674 0.0801036 standard
3.81242 0.082686 standard
3.97971 0.0493297 standard
3.98852 0.180241 standard
3.99343 0.286702 standard
3.99826 0.177024 standard
4.00706 0.0472897 standard
3.31346 0.0789153 standard
3.32974 0.166664 standard
3.34599 0.091123 standard
3.5833 1.0 standard
3.62077 0.0792575 standard
3.63705 0.167458 standard
3.65332 0.0943523 standard
3.7374 0.0982685 standard
3.74229 0.0993394 standard
3.7537 0.0747541 standard
3.75857 0.0750638 standard
3.78914 0.0877678 standard
3.79402 0.0901406 standard
3.80543 0.0839699 standard
3.81031 0.0855331 standard
3.98127 0.0529646 standard
3.98853 0.165965 standard
3.99339 0.290731 standard
3.99821 0.16342 standard
4.00549 0.051541 standard
3.31584 0.0801146 standard
3.32983 0.167192 standard
3.34381 0.0895681 standard
3.5833 1.0 standard
3.62317 0.0794342 standard
3.63715 0.167685 standard
3.65114 0.0931362 standard
3.73869 0.0987147 standard
3.74298 0.0993173 standard
3.75272 0.0781111 standard
3.75697 0.0777897 standard
3.79055 0.0893741 standard
3.79482 0.0913249 standard
3.80455 0.0864565 standard
3.80881 0.0875785 standard
3.98237 0.0558303 standard
3.98863 0.15745 standard
3.99336 0.263009 standard
3.99814 0.156271 standard
4.00434 0.0553521 standard
3.31684 0.0808203 standard
3.32985 0.16749 standard
3.34292 0.088853 standard
3.5833 1.0 standard
3.62416 0.0796862 standard
3.6372 0.167608 standard
3.65025 0.0924743 standard
3.73924 0.0985914 standard
3.74326 0.0992935 standard
3.7523 0.0792269 standard
3.75635 0.0783851 standard
3.79113 0.0891471 standard
3.79516 0.09136 standard
3.80418 0.0882677 standard
3.80824 0.0881296 standard
3.98286 0.057239 standard
3.98867 0.154675 standard
3.9934 0.232278 standard
3.9981 0.154092 standard
4.00391 0.0567486 standard
3.31768 0.0811923 standard
3.3299 0.16758 standard
3.34212 0.0884068 standard
3.5833 1.0 standard
3.62496 0.0799462 standard
3.63722 0.167596 standard
3.64945 0.0918712 standard
3.7397 0.0985478 standard
3.74351 0.0997181 standard
3.75196 0.0804228 standard
3.75579 0.0795711 standard
3.79167 0.0901496 standard
3.79546 0.0910231 standard
3.80388 0.0884964 standard
3.80768 0.0888691 standard
3.9832 0.0587142 standard
3.98865 0.152499 standard
3.99285 0.198419 standard
3.99381 0.196679 standard
3.99809 0.151188 standard
4.00348 0.0586588 standard
3.31907 0.0824453 standard
3.32995 0.167506 standard
3.34078 0.0877173 standard
3.5833 1.0 standard
3.62635 0.0801092 standard
3.63725 0.167706 standard
3.64816 0.0916012 standard
3.74049 0.0981508 standard
3.74395 0.0990509 standard
3.7514 0.0822875 standard
3.75485 0.0813732 standard
3.7925 0.0905031 standard
3.79593 0.0915883 standard
3.80341 0.0904344 standard
3.80683 0.0896087 standard
3.98387 0.0612227 standard
3.98869 0.149408 standard
3.99224 0.165914 standard
3.99442 0.165672 standard
3.99803 0.147518 standard
4.00285 0.0613638 standard
3.31966 0.0827483 standard
3.32998 0.167842 standard
3.34029 0.0874082 standard
3.5833 1.0 standard
3.62694 0.0801402 standard
3.63725 0.167784 standard
3.64757 0.0914222 standard
3.74084 0.0976232 standard
3.74413 0.0983991 standard
3.75115 0.082656 standard
3.75446 0.0816318 standard
3.79288 0.0910351 standard
3.79613 0.0914509 standard
3.80319 0.0911222 standard
3.80646 0.0896216 standard
3.98414 0.0623397 standard
3.98868 0.147818 standard
3.99211 0.156265 standard
3.99465 0.156484 standard
3.99804 0.14677 standard
4.00258 0.0624513 standard
3.32016 0.0828513 standard
3.32998 0.167929 standard
3.33979 0.0870663 standard
3.5833 1.0 standard
3.62754 0.0802353 standard
3.6373 0.167486 standard
3.64707 0.0910833 standard
3.74113 0.0970229 standard
3.74428 0.0988384 standard
3.75094 0.0832085 standard
3.7541 0.0826319 standard
3.79317 0.0906074 standard
3.79635 0.0913095 standard
3.80299 0.0910423 standard
3.80612 0.0889368 standard
3.9844 0.0639173 standard
3.98868 0.146043 standard
3.99195 0.151066 standard
3.9948 0.15049 standard
3.99799 0.146431 standard
4.00236 0.0634894 standard
3.32105 0.0837093 standard
3.32998 0.167773 standard
3.3389 0.0864893 standard
3.5833 1.0 standard
3.62843 0.0805722 standard
3.63735 0.167685 standard
3.6462 0.0905685 standard
3.74169 0.0970501 standard
3.74458 0.0979655 standard
3.75061 0.0842643 standard
3.75351 0.0831438 standard
3.79376 0.0900804 standard
3.79666 0.0912023 standard
3.80269 0.0912195 standard
3.80558 0.0900353 standard
3.98479 0.0656124 standard
3.98872 0.145108 standard
3.99169 0.142996 standard
3.99503 0.141814 standard
3.998 0.144534 standard
4.00195 0.0655286 standard
3.32244 0.0844013 standard
3.33 0.167421 standard
3.33751 0.0856763 standard
3.5833 1.0 standard
3.62982 0.0805043 standard
3.63735 0.167944 standard
3.64489 0.0903733 standard
3.74253 0.0964333 standard
3.74501 0.0973161 standard
3.75008 0.0856998 standard
3.75254 0.0845282 standard
3.79463 0.0904098 standard
3.79709 0.0916229 standard
3.80216 0.0915222 standard
3.80464 0.0904319 standard
3.98543 0.0690847 standard
3.98873 0.143307 standard
3.99128 0.131897 standard
3.99548 0.13206 standard
3.99801 0.142599 standard
4.00128 0.0690729 standard
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