Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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Methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate

Simulation outputs:

InChI=1S/C13H14O3/c1-13(2,15)9-8-10-4-6-11(7-5-10)12(14)16-3/h4-7,15H,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02722
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H14O3/c1-13(2,15)9-8-10-4-6-11(7-5-10)12(14)16-3/h4-7,15H,1-3H3
Note 1 26,27?28,29

Sample description:

Compound Type Concentration
Methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate 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

17 18 19 20 21 22 23 24 25 26 27 28 29
17 1.597 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
18 0 1.597 -14.0 0 0 0 0 0 0 0 0 0 0
19 0 0 1.597 0 0 0 0 0 0 0 0 0 0
20 0 0 0 1.597 -14.0 -14.0 0 0 0 0 0 0 0
21 0 0 0 0 1.597 -14.0 0 0 0 0 0 0 0
22 0 0 0 0 0 1.597 0 0 0 0 0 0 0
23 0 0 0 0 0 0 3.927 -14.0 -14.0 0 0 0 0
24 0 0 0 0 0 0 0 3.927 -14.0 0 0 0 0
25 0 0 0 0 0 0 0 0 3.927 0 0 0 0
26 0 0 0 0 0 0 0 0 0 7.589 1.5 8.605 0
27 0 0 0 0 0 0 0 0 0 0 7.589 0 8.605
28 0 0 0 0 0 0 0 0 0 0 0 7.999 1.5
29 0 0 0 0 0 0 0 0 0 0 0 0 7.999

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.497307 standard
0.136523 standard
0.146167 standard
0.146159 standard
0.137175 standard
1.0 standard
0.49704 standard
0.0780181 standard
0.208933 standard
0.20893 standard
0.078011 standard
1.0 standard
0.497365 standard
0.0962842 standard
0.187705 standard
0.187703 standard
0.0962812 standard
1.0 standard
0.49732 standard
0.107071 standard
0.17617 standard
0.176169 standard
0.10707 standard
1.0 standard
0.496574 standard
0.110632 standard
0.172336 standard
0.172335 standard
0.11071 standard
1.0 standard
0.496302 standard
0.113579 standard
0.169258 standard
0.169257 standard
0.113578 standard
1.0 standard
0.49668 standard
0.127238 standard
0.155538 standard
0.155538 standard
0.127237 standard
1.0 standard
0.496539 standard
0.131905 standard
0.15105 standard
0.151042 standard
0.131763 standard
1.0 standard
0.496764 standard
0.134359 standard
0.148388 standard
0.148388 standard
0.134359 standard
1.0 standard
0.496869 standard
0.135619 standard
0.147342 standard
0.147336 standard
0.135415 standard
1.0 standard
0.497337 standard
0.136526 standard
0.146171 standard
0.146163 standard
0.137178 standard
1.0 standard
0.497505 standard
0.137341 standard
0.145628 standard
0.145628 standard
0.137341 standard
1.0 standard
0.497131 standard
0.140283 standard
0.142517 standard
0.142497 standard
0.139982 standard
1.0 standard
0.4962 standard
0.139824 standard
0.142379 standard
0.142379 standard
0.139824 standard
1.0 standard
0.496366 standard
0.140328 standard
0.142615 standard
0.142615 standard
0.140328 standard
1.0 standard
0.496959 standard
0.140505 standard
0.142643 standard
0.142643 standard
0.140505 standard
1.0 standard
0.497169 standard
0.140129 standard
0.143006 standard
0.141906 standard
0.140142 standard
1.0 standard
0.496769 standard
0.142185 standard
0.14242 standard
0.14237 standard
0.141012 standard
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