Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

6-Methoxy-1-tetralone

Simulation outputs:

InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05275
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
Note 1 21,22?19,20

Sample description:

Compound Type Concentration
6-Methoxy-1-tetralone Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 17 18 19 20 21 22 23 24 25
14 3.896 -14.0 -14.0 0 0 0 0 0 0 0 0 0
15 0 3.896 -14.0 0 0 0 0 0 0 0 0 0
16 0 0 3.896 0 0 0 0 0 0 0 0 0
17 0 0 0 2.092 -14.0 6.622 6.622 6.622 6.622 0 0 0
18 0 0 0 0 2.092 6.622 6.622 6.622 6.622 0 0 0
19 0 0 0 0 0 2.652 -14.0 0 0 0 0 0
20 0 0 0 0 0 0 2.652 0 0 0 0 0
21 0 0 0 0 0 0 0 2.968 -14.0 0 0 0
22 0 0 0 0 0 0 0 0 2.968 0 0 0
23 0 0 0 0 0 0 0 0 0 6.951 8.672 1.336
24 0 0 0 0 0 0 0 0 0 0 7.929 0
25 0 0 0 0 0 0 0 0 0 0 0 6.94

Spectra

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

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PPM Amplitude Peak Type
2.07028 0.031066 standard
2.08088 0.0946863 standard
2.09178 0.135223 standard
2.10266 0.0948456 standard
2.11334 0.0321915 standard
2.64123 0.097751 standard
2.65205 0.174229 standard
2.66289 0.0957054 standard
2.95774 0.0966123 standard
2.96854 0.174306 standard
2.9794 0.0965332 standard
3.89633 1.0 standard
6.94121 0.320465 standard
6.95761 0.128123 standard
7.92171 0.165133 standard
7.93594 0.164163 standard
1.92693 0.0580881 standard
2.06852 0.108996 standard
2.21993 0.118149 standard
2.36534 0.0815581 standard
2.52309 0.15954 standard
2.65997 0.167335 standard
2.83003 0.178679 standard
2.97434 0.172305 standard
3.13046 0.0733961 standard
3.89633 1.0 standard
6.84444 0.128948 standard
6.94953 0.259186 standard
7.03518 0.181276 standard
7.82989 0.195754 standard
7.93911 0.0294991 standard
8.05133 0.125757 standard
1.97425 0.0664811 standard
2.07735 0.120131 standard
2.18135 0.112072 standard
2.27726 0.0522181 standard
2.55721 0.131839 standard
2.65873 0.162095 standard
2.76744 0.0836591 standard
2.86975 0.1278 standard
2.9736 0.171671 standard
3.07948 0.0799901 standard
3.89633 1.0 standard
6.88288 0.143836 standard
6.93488 0.257519 standard
6.94477 0.255966 standard
7.0098 0.167941 standard
7.86025 0.185057 standard
7.93227 0.0285661 standard
8.0079 0.136259 standard
2.00351 0.0729981 standard
2.08299 0.12622 standard
2.16257 0.109471 standard
2.23808 0.0448241 standard
2.57794 0.121546 standard
2.65691 0.1666 standard
2.7363 0.0794093 standard
2.89244 0.11585 standard
2.97182 0.173182 standard
3.05181 0.0837981 standard
3.89633 1.0 standard
6.9013 0.154986 standard
6.93555 0.2612 standard
6.99612 0.160424 standard
7.87635 0.179254 standard
7.92305 0.0274171 standard
7.93683 0.0264671 standard
7.98711 0.1421 standard
2.01362 0.0755121 standard
2.08467 0.128128 standard
2.15589 0.108495 standard
2.224 0.0430121 standard
2.58528 0.118185 standard
2.6561 0.168259 standard
2.72677 0.0799343 standard
2.90025 0.112696 standard
2.9712 0.173942 standard
3.04248 0.0848881 standard
3.89633 1.0 standard
6.90731 0.16013 standard
6.93588 0.263034 standard
6.9915 0.15777 standard
7.88185 0.177094 standard
7.93981 0.0261801 standard
7.98037 0.143934 standard
2.02171 0.077393 standard
2.08597 0.129174 standard
2.15037 0.107366 standard
2.21229 0.0415641 standard
2.59141 0.115833 standard
2.65544 0.169957 standard
2.7192 0.080908 standard
2.90663 0.110632 standard
2.97073 0.174423 standard
3.035 0.08598 standard
3.89633 1.0 standard
6.912 0.165424 standard
6.93622 0.264998 standard
6.98768 0.15557 standard
7.88632 0.175307 standard
7.94159 0.0264021 standard
7.97503 0.145412 standard
2.02652 0.0273771 standard
2.05782 0.0864491 standard
2.0904 0.134084 standard
2.123 0.102009 standard
2.1548 0.036152 standard
2.62047 0.106282 standard
2.65288 0.173111 standard
2.68522 0.0880129 standard
2.93666 0.103248 standard
2.96906 0.174487 standard
3.00147 0.091278 standard
3.89633 1.0 standard
6.93743 0.304812 standard
6.97001 0.142456 standard
7.907 0.164401 standard
7.95149 0.150773 standard
2.04846 0.0287562 standard
2.0695 0.0903595 standard
2.09125 0.134872 standard
2.11304 0.0988704 standard
2.13429 0.034476 standard
2.63072 0.103003 standard
2.65237 0.174087 standard
2.67397 0.0907682 standard
2.94709 0.0998812 standard
2.96873 0.174594 standard
2.9904 0.0938986 standard
3.89633 1.0 standard
6.93851 0.40286 standard
6.96381 0.135484 standard
7.91411 0.152519 standard
7.94384 0.147188 standard
2.05942 0.0299142 standard
2.07519 0.0923665 standard
2.09156 0.135137 standard
2.10791 0.0972032 standard
2.12388 0.0332571 standard
2.63593 0.101419 standard
2.65218 0.174258 standard
2.66842 0.0922038 standard
2.95243 0.0976515 standard
2.96861 0.174662 standard
2.98486 0.0960457 standard
3.89633 1.0 standard
6.94033 0.453011 standard
6.96078 0.132103 standard
7.91818 0.144143 standard
7.93961 0.142968 standard
2.0659 0.0302063 standard
2.07863 0.0937471 standard
2.09168 0.135279 standard
2.10481 0.0957477 standard
2.11754 0.0328644 standard
2.63913 0.0995234 standard
2.6521 0.174369 standard
2.66512 0.0938912 standard
2.95559 0.0973993 standard
2.96854 0.174597 standard
2.98159 0.0960351 standard
3.89633 1.0 standard
6.9413 0.419242 standard
6.95882 0.128713 standard
7.92038 0.157672 standard
7.93727 0.1586 standard
2.07028 0.0310791 standard
2.08088 0.0947274 standard
2.09178 0.135281 standard
2.10266 0.0948856 standard
2.11334 0.0322055 standard
2.64123 0.097793 standard
2.65205 0.174304 standard
2.66289 0.0957464 standard
2.95774 0.0966543 standard
2.96854 0.17438 standard
2.9794 0.0965742 standard
3.89633 1.0 standard
6.94121 0.320795 standard
6.95761 0.128227 standard
7.92171 0.165143 standard
7.93594 0.164433 standard
2.07336 0.0310662 standard
2.08247 0.0945421 standard
2.09182 0.135024 standard
2.10118 0.0945986 standard
2.11026 0.0317705 standard
2.64275 0.0970687 standard
2.65204 0.173931 standard
2.66133 0.095746 standard
2.95924 0.0965221 standard
2.9685 0.174066 standard
2.97784 0.0962673 standard
3.89633 1.0 standard
6.94092 0.279013 standard
6.94399 0.181345 standard
6.95668 0.126569 standard
7.92265 0.1671 standard
7.93495 0.166377 standard
2.07462 0.0311547 standard
2.08311 0.0946115 standard
2.09183 0.135329 standard
2.10055 0.0948524 standard
2.10906 0.0317845 standard
2.64337 0.0971621 standard
2.65204 0.174265 standard
2.6607 0.0959399 standard
2.95983 0.0966028 standard
2.96849 0.174241 standard
2.97716 0.0966008 standard
3.89633 1.0 standard
6.94085 0.269137 standard
6.94463 0.16441 standard
6.95626 0.125848 standard
7.92305 0.16755 standard
7.93455 0.167542 standard
2.07568 0.0311002 standard
2.08369 0.0948423 standard
2.09183 0.135313 standard
2.10004 0.0947491 standard
2.108 0.03179 standard
2.64391 0.0972602 standard
2.652 0.174286 standard
2.66017 0.0959051 standard
2.96041 0.0967464 standard
2.96849 0.174393 standard
2.97667 0.096415 standard
3.89633 1.0 standard
6.94084 0.262603 standard
6.94507 0.154425 standard
6.95595 0.125153 standard
7.92344 0.167855 standard
7.93415 0.167855 standard
2.07751 0.0315031 standard
2.08458 0.094779 standard
2.09188 0.135384 standard
2.09913 0.0949296 standard
2.10626 0.0313987 standard
2.64478 0.096727 standard
2.65199 0.174552 standard
2.65919 0.0967281 standard
2.96129 0.0967181 standard
2.96849 0.174478 standard
2.97575 0.0965686 standard
3.89633 1.0 standard
6.94073 0.255489 standard
6.94582 0.142745 standard
6.95544 0.124884 standard
7.92399 0.168581 standard
7.93356 0.168232 standard
2.07829 0.031514 standard
2.08497 0.0947451 standard
2.09188 0.135269 standard
2.09877 0.0948554 standard
2.10548 0.0314574 standard
2.64517 0.0967004 standard
2.65199 0.174334 standard
2.65883 0.0966132 standard
2.96168 0.0967014 standard
2.96849 0.174343 standard
2.97536 0.0965452 standard
3.89633 1.0 standard
6.94069 0.253931 standard
6.94602 0.137507 standard
6.95524 0.124745 standard
7.92424 0.168151 standard
7.93331 0.168538 standard
2.07897 0.0314598 standard
2.08534 0.094883 standard
2.09188 0.135381 standard
2.09842 0.0948806 standard
2.1048 0.0314608 standard
2.64546 0.0965009 standard
2.65199 0.174329 standard
2.65851 0.0965021 standard
2.96202 0.0967708 standard
2.96849 0.174437 standard
2.97501 0.0965179 standard
3.89633 1.0 standard
6.94069 0.251057 standard
6.94633 0.135246 standard
6.95501 0.12266 standard
7.92449 0.168607 standard
7.93311 0.168607 standard
2.08196 0.031448 standard
2.08688 0.0948462 standard
2.09191 0.135385 standard
2.09695 0.0948475 standard
2.10185 0.0315151 standard
2.64697 0.096576 standard
2.65199 0.174303 standard
2.657 0.096576 standard
2.96348 0.096577 standard
2.96849 0.174304 standard
2.97351 0.096577 standard
3.89633 1.0 standard
6.94063 0.239619 standard
6.94742 0.12595 standard
6.95422 0.124651 standard
7.92548 0.168788 standard
7.93212 0.168787 standard
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