Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download simulation data

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Nitrobenzene

Simulation outputs:

InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01679
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
Note 1 acetone 2.0595

Sample description:

Compound Type Concentration
nitrobenzene Solute Saturated1
acetone Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

10 11 13 14 12
10 7.852 7.766 0 0 7.766
11 0 7.7 7.766 0 0
13 0 0 8.265 0 0
14 0 0 0 8.265 7.766
12 0 0 0 0 7.7

Spectra

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

Help

To zoom into a region, draw a box around it.
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PPM Amplitude Peak Type
1.125e-06 standard
0.457801 standard
0.981362 standard
0.570332 standard
0.311615 standard
0.472506 standard
0.213532 standard
1.0 standard
0.974505 standard
9.8125e-05 standard
0.400662 standard
1.0 standard
0.52669 standard
0.339068 standard
4.5125e-05 standard
0.116553 standard
0.450573 standard
1.0 standard
0.171588 standard
0.07148 standard
0.589132 standard
0.423264 standard
3.3125e-05 standard
0.171022 standard
0.612879 standard
1.0 standard
0.230515 standard
0.223373 standard
0.087667 standard
0.796688 standard
0.599372 standard
3.0125e-05 standard
0.218416 standard
0.744562 standard
1.0 standard
0.259549 standard
0.272983 standard
0.107356 standard
0.954098 standard
0.732404 standard
2.5125e-05 standard
0.244671 standard
0.791477 standard
0.941492 standard
0.675198 standard
0.296162 standard
0.11749 standard
1.0 standard
0.782252 standard
6.125e-06 standard
0.355407 standard
0.89427 standard
0.66961 standard
0.407887 standard
0.384846 standard
0.163176 standard
1.0 standard
0.881006 standard
3.125e-06 standard
0.403563 standard
0.938098 standard
0.610299 standard
0.347815 standard
0.429999 standard
0.186723 standard
1.0 standard
0.918055 standard
1.125e-06 standard
0.429756 standard
0.956749 standard
0.585444 standard
0.322234 standard
0.453651 standard
0.201296 standard
1.00016 standard
0.938013 standard
1.125e-06 standard
0.457769 standard
0.98129 standard
0.57026 standard
0.311692 standard
0.472491 standard
0.213527 standard
1.00002 standard
0.974478 standard
1.125e-06 standard
0.467958 standard
0.984562 standard
0.561315 standard
0.301845 standard
0.478925 standard
0.220341 standard
1.00036 standard
0.979211 standard
0.480087 standard
0.993337 standard
0.554666 standard
0.296488 standard
0.485911 standard
0.226179 standard
1.00034 standard
0.991799 standard
0.482755 standard
0.994303 standard
0.551522 standard
0.29362 standard
0.48732 standard
0.228277 standard
1.0001 standard
0.993167 standard
0.484359 standard
0.994492 standard
0.549752 standard
0.291325 standard
0.488828 standard
0.229873 standard
1.00041 standard
0.991768 standard
0.484648 standard
0.987263 standard
0.542698 standard
0.287287 standard
0.490876 standard
0.232437 standard
1.00004 standard
0.992839 standard
0.485626 standard
0.989941 standard
0.544224 standard
0.285648 standard
0.491375 standard
0.233694 standard
1.00003 standard
0.993251 standard
0.491802 standard
0.999158 standard
0.543203 standard
0.285348 standard
0.494404 standard
0.236041 standard
1.00002 standard
1.00002 standard
0.49552 standard
0.998223 standard
0.540169 standard
0.28276 standard
0.494519 standard
0.237863 standard
1.00018 standard
1.0006 standard
0.498143 standard
1.00014 standard
0.537558 standard
0.279043 standard
0.496159 standard
0.240782 standard
1.00034 standard
0.998811 standard
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