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)

Methyl 3-amino-4-methylbenzoate

Simulation outputs:

InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02364
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
Note 1 13,14,15?16,17,18

Sample description:

Compound Type Concentration
Methyl 3-amino-4-methylbenzoate 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

13 14 15 16 17 18 19 20 21
13 2.224 -14.0 -14.0 0 0 0 0 0 0
14 0 2.224 -14.0 0 0 0 0 0 0
15 0 0 2.224 0 0 0 0 0 0
16 0 0 0 3.89 -14.0 -14.0 0 0 0
17 0 0 0 0 3.89 -14.0 0 0 0
18 0 0 0 0 0 3.89 0 0 0
19 0 0 0 0 0 0 7.246 8.756 0
20 0 0 0 0 0 0 0 7.424 1.2
21 0 0 0 0 0 0 0 0 7.428

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
0.999246 standard
0.146484 standard
0.174145 standard
0.150376 standard
0.297593 standard
0.997954 standard
1.0 standard
0.043158 standard
0.350952 standard
0.351438 standard
0.354466 standard
0.0468661 standard
1.0 standard
0.998763 standard
0.06434 standard
0.284008 standard
0.277257 standard
0.310852 standard
0.0669242 standard
1.0 standard
0.999716 standard
0.0802191 standard
0.25669 standard
0.244396 standard
0.292941 standard
0.0829065 standard
1.0 standard
0.997919 standard
0.0869731 standard
0.24697 standard
0.233244 standard
0.287176 standard
0.0893501 standard
0.998413 standard
1.0 standard
0.0932634 standard
0.238307 standard
0.224586 standard
0.283469 standard
0.0954021 standard
1.0 standard
0.998922 standard
0.124612 standard
0.0268351 standard
0.201852 standard
0.182966 standard
0.270334 standard
0.129478 standard
1.0 standard
0.999629 standard
0.135564 standard
0.0234194 standard
0.18922 standard
0.16853 standard
0.269602 standard
0.149283 standard
0.999573 standard
1.0 standard
0.14191 standard
0.18191 standard
0.160344 standard
0.274351 standard
0.167518 standard
0.99989 standard
1.0 standard
0.145453 standard
0.176647 standard
0.155003 standard
0.283772 standard
0.190794 standard
0.998766 standard
1.0 standard
0.146449 standard
0.174104 standard
0.150341 standard
0.297523 standard
1.0 standard
0.998893 standard
0.147051 standard
0.170561 standard
0.147929 standard
0.315713 standard
1.0 standard
0.999931 standard
0.147 standard
0.16898 standard
0.146247 standard
0.334385 standard
0.999492 standard
1.0 standard
0.146755 standard
0.165457 standard
0.14515 standard
0.346292 standard
1.0 standard
0.99877 standard
0.144075 standard
0.162638 standard
0.144841 standard
0.387629 standard
1.0 standard
0.999911 standard
0.145232 standard
0.158657 standard
0.145212 standard
0.403028 standard
0.999903 standard
1.0 standard
0.142673 standard
0.156561 standard
0.142147 standard
0.418791 standard
0.999304 standard
1.0 standard
0.142174 standard
0.157183 standard
0.139985 standard
0.455002 standard
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