Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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6-Fluoro-1,2,3,4-tetrahydro-1lambda~6~-benzothiine-1,1,4-trione

Simulation outputs:

InChI=1S/C9H7FO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05619
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H7FO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
Note 1 strange 17,17,19,20 single line
Additional coupling constants
Spin Coupling constant
15 9.437
16 4.525
21 8.888

Sample description:

Compound Type Concentration
6-Fluoro-1,2,3,4-tetrahydro-1lambda~6~-benzothiine-1,1,4-trione 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

15 16 17 18 19 20 21
15 7.698 7.41 0 0 0 0 2.002
16 0 8.109 0 0 0 0 0
17 0 0 3.996 -14.0 7.53 7.53 0
18 0 0 0 3.996 7.53 7.53 0
19 0 0 0 0 3.996 -14.0 0
20 0 0 0 0 0 3.996 0
21 0 0 0 0 0 0 7.838

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.0573468 standard
0.0586959 standard
0.0706488 standard
0.112019 standard
0.0719838 standard
0.0595426 standard
0.0580456 standard
0.114647 standard
0.115251 standard
0.115664 standard
0.114261 standard
0.0997671 standard
0.108233 standard
0.107808 standard
0.0981108 standard
1.0 standard
0.0306741 standard
0.0363661 standard
0.175008 standard
0.179875 standard
0.174265 standard
0.100298 standard
0.0904 standard
0.0633803 standard
0.00406512 standard
1.0 standard
0.0360922 standard
0.0418584 standard
0.106001 standard
0.137106 standard
0.108063 standard
0.0841805 standard
0.122934 standard
0.095104 standard
0.105339 standard
0.101428 standard
0.0954026 standard
0.0741331 standard
0.00428213 standard
1.0 standard
0.040115 standard
0.0456375 standard
0.103152 standard
0.074073 standard
0.148599 standard
0.142797 standard
0.119863 standard
0.0969083 standard
0.102761 standard
0.103421 standard
0.0987191 standard
0.0804037 standard
0.005037 standard
1.0 standard
0.0416931 standard
0.0470641 standard
0.103163 standard
0.072182 standard
0.167711 standard
0.15624 standard
0.11914 standard
0.0984232 standard
0.102196 standard
0.103712 standard
0.0995792 standard
0.0822752 standard
1.0 standard
0.0429583 standard
0.0482166 standard
0.103422 standard
0.0713506 standard
0.176134 standard
0.118495 standard
0.118714 standard
0.0997599 standard
0.101821 standard
0.104105 standard
0.100511 standard
0.0839885 standard
1.0 standard
0.050073 standard
0.0538907 standard
0.0644454 standard
0.107353 standard
0.0708226 standard
0.0586651 standard
0.0614431 standard
0.116163 standard
0.107763 standard
0.117191 standard
0.106999 standard
0.100786 standard
0.106392 standard
0.104577 standard
0.0916598 standard
1.0 standard
0.0529829 standard
0.055973 standard
0.0675602 standard
0.109531 standard
0.070894 standard
0.05905 standard
0.0601024 standard
0.115409 standard
0.11059 standard
0.116619 standard
0.109825 standard
0.100609 standard
0.107509 standard
0.10623 standard
0.094609 standard
1.0 standard
0.055077 standard
0.0570301 standard
0.0695925 standard
0.11087 standard
0.071517 standard
0.0597069 standard
0.0592414 standard
0.114752 standard
0.112984 standard
0.115877 standard
0.112098 standard
0.100411 standard
0.107945 standard
0.107024 standard
0.0960821 standard
1.0 standard
0.0562908 standard
0.0576378 standard
0.070753 standard
0.111869 standard
0.0706925 standard
0.059416 standard
0.058829 standard
0.11448 standard
0.114147 standard
0.115552 standard
0.113191 standard
0.0997995 standard
0.108036 standard
0.107474 standard
0.097542 standard
1.0 standard
0.0573327 standard
0.058681 standard
0.070674 standard
0.112139 standard
0.0719942 standard
0.0595425 standard
0.0581163 standard
0.114598 standard
0.115194 standard
0.115615 standard
0.114205 standard
0.0998349 standard
0.108345 standard
0.107818 standard
0.0980616 standard
1.0 standard
0.0576473 standard
0.0590006 standard
0.0714606 standard
0.112555 standard
0.0715851 standard
0.0592435 standard
0.0579387 standard
0.113858 standard
0.114739 standard
0.114905 standard
0.113699 standard
0.0993585 standard
0.108443 standard
0.108397 standard
0.0990444 standard
1.0 standard
0.0583384 standard
0.0597164 standard
0.0732827 standard
0.113748 standard
0.0718358 standard
0.060592 standard
0.059182 standard
0.115055 standard
0.11611 standard
0.116094 standard
0.115061 standard
0.0994202 standard
0.108458 standard
0.108405 standard
0.0991155 standard
1.0 standard
0.0585948 standard
0.0599616 standard
0.0714742 standard
0.113693 standard
0.0729791 standard
0.0596587 standard
0.0581218 standard
0.115488 standard
0.116518 standard
0.116513 standard
0.115484 standard
0.0994873 standard
0.108424 standard
0.108361 standard
0.0991892 standard
1.0 standard
0.0588599 standard
0.0602362 standard
0.0728981 standard
0.114134 standard
0.0728524 standard
0.0604351 standard
0.0590191 standard
0.114341 standard
0.115414 standard
0.115413 standard
0.114336 standard
0.0996086 standard
0.108958 standard
0.108838 standard
0.0993683 standard
1.0 standard
0.059405 standard
0.0608429 standard
0.072776 standard
0.114494 standard
0.0727989 standard
0.0608219 standard
0.059398 standard
0.115539 standard
0.11656 standard
0.116571 standard
0.115523 standard
0.100506 standard
0.110345 standard
0.11033 standard
0.100488 standard
1.0 standard
0.0593311 standard
0.0607336 standard
0.0736548 standard
0.115371 standard
0.0736529 standard
0.0607416 standard
0.0593371 standard
0.113874 standard
0.114967 standard
0.114969 standard
0.113868 standard
0.100519 standard
0.110429 standard
0.110425 standard
0.100515 standard
1.0 standard
0.0586617 standard
0.0601563 standard
0.0745208 standard
0.115083 standard
0.0720279 standard
0.0611591 standard
0.0597859 standard
0.116347 standard
0.117334 standard
0.117331 standard
0.116348 standard
0.100416 standard
0.109458 standard
0.10946 standard
0.100419 standard
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