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)

2-Cyanophenol

Simulation outputs:

InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03560
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
Note 1 10,12?11,13

Sample description:

Compound Type Concentration
2-Cyanophenol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

10 11 12 13
10 6.741 9.111 7.993 0
11 0 7.423 0 7.934
12 0 0 6.812 0
13 0 0 0 7.481

Spectra

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

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PPM Amplitude Peak Type
0.374793 standard
0.778652 standard
0.537222 standard
0.973331 standard
0.699055 standard
0.381778 standard
0.779993 standard
0.540947 standard
1.00013 standard
0.674232 standard
0.995357 standard
1.0 standard
1.0 standard
0.971505 standard
1.0 standard
0.928253 standard
1.0 standard
0.147114 standard
0.940203 standard
0.123812 standard
1.0 standard
0.146354 standard
0.959235 standard
0.182182 standard
0.477812 standard
0.58662 standard
0.863206 standard
0.311364 standard
0.198249 standard
0.510704 standard
1.0 standard
0.292491 standard
0.269534 standard
0.647907 standard
0.557639 standard
0.949042 standard
0.488016 standard
0.28478 standard
0.661631 standard
0.609009 standard
1.0 standard
0.451509 standard
0.31839 standard
0.715508 standard
0.546369 standard
0.962767 standard
0.585299 standard
0.330102 standard
0.720005 standard
0.563115 standard
1.00003 standard
0.552075 standard
0.3501 standard
0.754107 standard
0.540441 standard
0.968819 standard
0.650813 standard
0.359625 standard
0.754298 standard
0.547307 standard
1.0 standard
0.621706 standard
0.374792 standard
0.778651 standard
0.537223 standard
0.973331 standard
0.699052 standard
0.381777 standard
0.779992 standard
0.540948 standard
1.00013 standard
0.674229 standard
0.399848 standard
0.79884 standard
0.526556 standard
0.974545 standard
0.734654 standard
0.391237 standard
0.794578 standard
0.544164 standard
1.00001 standard
0.712945 standard
0.407464 standard
0.805679 standard
0.526985 standard
0.976343 standard
0.749713 standard
0.399236 standard
0.801235 standard
0.54303 standard
1.00002 standard
0.729657 standard
0.413909 standard
0.813812 standard
0.526261 standard
0.976996 standard
0.762788 standard
0.406054 standard
0.809611 standard
0.541479 standard
1.00002 standard
0.744426 standard
0.425271 standard
0.827733 standard
0.526228 standard
0.979703 standard
0.786933 standard
0.417809 standard
0.82315 standard
0.53942 standard
1.00017 standard
0.7695 standard
0.43012 standard
0.833199 standard
0.527181 standard
0.981551 standard
0.797043 standard
0.423518 standard
0.828229 standard
0.53882 standard
1.00017 standard
0.779765 standard
0.434718 standard
0.837485 standard
0.526818 standard
0.98136 standard
0.805791 standard
0.427664 standard
0.832452 standard
0.538153 standard
1.00018 standard
0.790034 standard
0.454633 standard
0.856017 standard
0.527723 standard
0.986292 standard
0.847076 standard
0.449309 standard
0.861222 standard
0.536411 standard
1.0002 standard
0.833965 standard
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