Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

N-Methylbenzothiazole-2-thione

Simulation outputs:

InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03479
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
Note 1 17?18
Note 2 15?16

Sample description:

Compound Type Concentration
N-Methylbenzothiazole-2-thione 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

12 13 14 15 16 17 18
12 3.909 -14.0 -14.0 0 0 0 0
13 0 3.909 -14.0 0 0 0 0
14 0 0 3.909 0 0 0 0
15 0 0 0 7.577 6.962 8.028 1.271
16 0 0 0 0 7.453 1.271 8.028
17 0 0 0 0 0 7.709 0
18 0 0 0 0 0 0 7.545

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.0503346 standard
0.0508381 standard
0.116953 standard
0.0792467 standard
0.0787808 standard
0.141293 standard
0.104151 standard
0.105889 standard
0.0676109 standard
0.120468 standard
0.0643737 standard
0.131199 standard
0.131709 standard
0.108719 standard
0.108151 standard
1.0 standard
0.266749 standard
0.455163 standard
0.428324 standard
0.339835 standard
0.146002 standard
1.0 standard
0.0111181 standard
0.0141351 standard
0.286456 standard
0.317659 standard
0.254562 standard
0.198426 standard
0.146356 standard
0.0435092 standard
1.0 standard
0.0185801 standard
0.0367311 standard
0.335867 standard
0.182662 standard
0.15152 standard
0.174214 standard
0.15215 standard
0.0370143 standard
1.0 standard
0.0154311 standard
0.0190482 standard
0.0411211 standard
0.082774 standard
0.341243 standard
0.167072 standard
0.170431 standard
0.149326 standard
0.0470892 standard
0.0407271 standard
0.0437361 standard
1.0 standard
0.0171421 standard
0.0204073 standard
0.0174421 standard
0.045216 standard
0.0839081 standard
0.32306 standard
0.16318 standard
0.0741462 standard
0.135945 standard
0.152564 standard
0.0447303 standard
0.0441081 standard
0.049715 standard
1.0 standard
0.031139 standard
0.0327 standard
0.0892368 standard
0.109053 standard
0.111075 standard
0.218251 standard
0.157481 standard
0.0652948 standard
0.0612817 standard
0.152404 standard
0.0786404 standard
0.0788684 standard
1.0 standard
0.0388954 standard
0.0397168 standard
0.105474 standard
0.0937889 standard
0.093645 standard
0.167823 standard
0.0921181 standard
0.115617 standard
0.10231 standard
0.122976 standard
0.0644612 standard
0.0611552 standard
0.141551 standard
0.142435 standard
0.0947108 standard
0.0940143 standard
1.0 standard
0.0439058 standard
0.0445592 standard
0.1124 standard
0.0858916 standard
0.0853809 standard
0.153755 standard
0.158081 standard
0.120245 standard
0.064706 standard
0.0622873 standard
0.136887 standard
0.137603 standard
0.102722 standard
0.102135 standard
1.0 standard
0.0473492 standard
0.0479522 standard
0.115369 standard
0.0814603 standard
0.0809326 standard
0.146501 standard
0.104375 standard
0.107774 standard
0.075468 standard
0.119134 standard
0.0643498 standard
0.0620865 standard
0.135315 standard
0.135828 standard
0.107024 standard
0.106481 standard
1.0 standard
0.0503347 standard
0.0508381 standard
0.116954 standard
0.0792467 standard
0.0787818 standard
0.141295 standard
0.104152 standard
0.105888 standard
0.0676119 standard
0.120469 standard
0.0643747 standard
0.1312 standard
0.13171 standard
0.10872 standard
0.108152 standard
1.0 standard
0.0507387 standard
0.051416 standard
0.118783 standard
0.0752309 standard
0.0745979 standard
0.139983 standard
0.106098 standard
0.107529 standard
0.0651813 standard
0.119953 standard
0.0638627 standard
0.0620164 standard
0.130794 standard
0.131333 standard
0.112711 standard
0.112288 standard
1.0 standard
0.0524126 standard
0.0529511 standard
0.118629 standard
0.07564 standard
0.0751144 standard
0.137949 standard
0.107401 standard
0.108787 standard
0.0655608 standard
0.120435 standard
0.063433 standard
0.0615222 standard
0.129369 standard
0.129952 standard
0.111439 standard
0.110819 standard
1.0 standard
0.0529377 standard
0.053506 standard
0.118784 standard
0.0728783 standard
0.0721692 standard
0.136369 standard
0.106828 standard
0.108009 standard
0.0650527 standard
0.121086 standard
0.0647779 standard
0.130404 standard
0.13081 standard
0.113228 standard
0.112775 standard
1.0 standard
0.0526839 standard
0.0533858 standard
0.118456 standard
0.0739221 standard
0.073424 standard
0.133352 standard
0.108316 standard
0.109385 standard
0.0648857 standard
0.120374 standard
0.0633103 standard
0.0616859 standard
0.12641 standard
0.126929 standard
0.115057 standard
0.114652 standard
1.0 standard
0.0534365 standard
0.0540848 standard
0.119544 standard
0.0717269 standard
0.0710816 standard
0.137162 standard
0.109379 standard
0.110252 standard
0.0652125 standard
0.121174 standard
0.063329 standard
0.061943 standard
0.131278 standard
0.131575 standard
0.112742 standard
0.11222 standard
1.0 standard
0.0544082 standard
0.0549956 standard
0.11902 standard
0.0718958 standard
0.0713204 standard
0.133776 standard
0.111021 standard
0.111788 standard
0.0637252 standard
0.0624956 standard
0.120407 standard
0.0637869 standard
0.0625939 standard
0.127827 standard
0.128255 standard
0.114261 standard
0.11379 standard
1.0 standard
0.0563589 standard
0.0569839 standard
0.119922 standard
0.069583 standard
0.0689506 standard
0.130521 standard
0.116017 standard
0.116271 standard
0.0631579 standard
0.0625059 standard
0.120579 standard
0.0636045 standard
0.0627341 standard
0.128749 standard
0.129219 standard
0.116366 standard
0.11592 standard
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