Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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4'-Methoxyacetophenone

Simulation outputs:

InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01893
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
Note 1 20,21?18,19
Note 2 12,13,14?15,16,17

Sample description:

Compound Type Concentration
4'-Methoxyacetophenone 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 19 20 21
12 2.618 -14.0 -14.0 0 0 0 0 0 0 0
13 0 2.618 -14.0 0 0 0 0 0 0 0
14 0 0 2.618 0 0 0 0 0 0 0
15 0 0 0 3.911 -14.0 -14.0 0 0 0 0
16 0 0 0 0 3.911 -14.0 0 0 0 0
17 0 0 0 0 0 3.911 0 0 0 0
18 0 0 0 0 0 0 8.018 1.5 9.39 0
19 0 0 0 0 0 0 0 8.018 0 9.39
20 0 0 0 0 0 0 0 0 7.092 1.5
21 0 0 0 0 0 0 0 0 0 7.092

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.999538 standard
0.282232 standard
0.282781 standard
0.282792 standard
0.280998 standard
0.998719 standard
1.0 standard
0.215255 standard
0.349291 standard
0.349253 standard
0.215245 standard
0.998833 standard
1.0 standard
0.236954 standard
0.327361 standard
0.327305 standard
0.236828 standard
1.0 standard
0.997471 standard
0.247779 standard
0.315985 standard
0.315925 standard
0.247768 standard
1.0 standard
0.996958 standard
0.251477 standard
0.312144 standard
0.312141 standard
0.251347 standard
0.999961 standard
1.0 standard
0.254854 standard
0.309543 standard
0.309544 standard
0.254803 standard
1.0 standard
0.999791 standard
0.268117 standard
0.296023 standard
0.296134 standard
0.268099 standard
0.99871 standard
1.0 standard
0.272429 standard
0.291109 standard
0.291108 standard
0.272429 standard
1.0 standard
0.999663 standard
0.279524 standard
0.285362 standard
0.284734 standard
0.2795 standard
1.0 standard
0.998509 standard
0.279501 standard
0.284543 standard
0.283456 standard
0.279468 standard
1.0 standard
0.998811 standard
0.282131 standard
0.282679 standard
0.282691 standard
0.280897 standard
1.0 standard
0.99929 standard
0.282211 standard
0.282676 standard
0.282676 standard
0.28221 standard
1.0 standard
0.999683 standard
0.282341 standard
0.281901 standard
0.282281 standard
0.282281 standard
1.0 standard
0.998471 standard
0.281865 standard
0.281865 standard
0.281802 standard
0.282293 standard
1.0 standard
0.999287 standard
0.28216 standard
0.28269 standard
0.28216 standard
0.28269 standard
0.999912 standard
1.0 standard
0.282791 standard
0.282791 standard
0.282791 standard
0.282791 standard
1.0 standard
0.998354 standard
0.281761 standard
0.281761 standard
0.281163 standard
0.281757 standard
0.998779 standard
1.0 standard
0.281895 standard
0.281895 standard
0.281122 standard
0.28189 standard
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