Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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3-(2-Methyl-1H-imidazol-1-yl)propanenitrile

Simulation outputs:

InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.11089
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
Note 1 16?19
Note 2 only see 14,15 or 17,18 (Other saturated?)

Sample description:

Compound Type Concentration
3-(2-Methyl-1H-imidazol-1-yl)propanenitrile 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

11 12 13 14 15 16 17 18 19
11 2.497 -14.0 -14.0 0 0 0 0 0 0
12 0 2.497 -14.0 0 0 0 0 0 0
13 0 0 2.497 0 0 0 0 0 0
14 0 0 0 3.038 -14.0 0 6.463 6.463 0
15 0 0 0 0 3.038 0 6.463 6.463 0
16 0 0 0 0 0 7.103 0 0 0
17 0 0 0 0 0 0 4.0 -14.0 0
18 0 0 0 0 0 0 0 4.0 0
19 0 0 0 0 0 0 0 0 7.265

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
0.174946 standard
0.340515 standard
0.174941 standard
0.175378 standard
0.339656 standard
0.175378 standard
0.333001 standard
0.333128 standard
1.0 standard
0.102809 standard
0.264845 standard
0.204495 standard
0.20333 standard
0.262506 standard
0.098537 standard
0.34019 standard
0.340165 standard
1.0 standard
0.125939 standard
0.297627 standard
0.198056 standard
0.197544 standard
0.296346 standard
0.12456 standard
0.336104 standard
0.336376 standard
1.0 standard
0.139531 standard
0.315287 standard
0.194598 standard
0.193937 standard
0.314341 standard
0.138726 standard
0.334975 standard
0.335104 standard
1.0 standard
0.143887 standard
0.319782 standard
0.192758 standard
0.192865 standard
0.319869 standard
0.143632 standard
0.334513 standard
0.334534 standard
1.0 standard
0.14766 standard
0.324208 standard
0.191914 standard
0.191693 standard
0.323236 standard
0.146971 standard
0.334242 standard
0.334175 standard
1.0 standard
0.164671 standard
0.336328 standard
0.183923 standard
0.183865 standard
0.336082 standard
0.164959 standard
0.333237 standard
0.333338 standard
1.0 standard
0.171289 standard
0.338829 standard
0.178043 standard
0.178018 standard
0.338937 standard
0.171254 standard
0.333466 standard
0.333462 standard
1.0 standard
0.17404 standard
0.339481 standard
0.175575 standard
0.175847 standard
0.339548 standard
0.174156 standard
0.33316 standard
0.333201 standard
1.0 standard
0.17513 standard
0.339683 standard
0.175274 standard
0.175093 standard
0.339949 standard
0.175371 standard
0.333274 standard
0.333057 standard
1.0 standard
0.174921 standard
0.340687 standard
0.175281 standard
0.175343 standard
0.339622 standard
0.175353 standard
0.333263 standard
0.33326 standard
1.0 standard
0.175341 standard
0.340251 standard
0.175338 standard
0.175333 standard
0.340273 standard
0.175336 standard
0.333014 standard
0.332981 standard
1.0 standard
0.175284 standard
0.340474 standard
0.175246 standard
0.175566 standard
0.34036 standard
0.175281 standard
0.333127 standard
0.333211 standard
1.0 standard
0.175236 standard
0.340223 standard
0.175137 standard
0.175323 standard
0.340363 standard
0.175048 standard
0.333084 standard
0.333232 standard
1.0 standard
0.175174 standard
0.340912 standard
0.175174 standard
0.175282 standard
0.340191 standard
0.175513 standard
0.333162 standard
0.333141 standard
1.0 standard
0.175071 standard
0.340915 standard
0.175145 standard
0.175516 standard
0.340011 standard
0.175441 standard
0.333111 standard
0.332991 standard
1.0 standard
0.175556 standard
0.340787 standard
0.175476 standard
0.175055 standard
0.340047 standard
0.175232 standard
0.333206 standard
0.333021 standard
1.0 standard
0.175535 standard
0.340846 standard
0.175482 standard
0.174762 standard
0.339489 standard
0.175378 standard
0.333184 standard
0.333225 standard
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