Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile

Simulation outputs:

InChI=1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03611
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2
Note 1 higher field
Note 2 14,15?12,13

Sample description:

Compound Type Concentration
2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile 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
12 4.407 -14.0 4.195 4.125 0
13 0 4.407 4.125 4.195 0
14 0 0 4.304 -25.982 0
15 0 0 0 4.292 0
16 0 0 0 0 6.891

Spectra

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

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PPM Amplitude Peak Type
0.00646761 standard
0.0112997 standard
0.00899002 standard
0.381197 standard
0.83259 standard
0.540263 standard
0.00935261 standard
0.0127278 standard
0.0096488 standard
0.601554 standard
1.00013 standard
0.479319 standard
0.969937 standard
1.0 standard
0.429905 standard
0.172269 standard
0.639426 standard
1.0 standard
0.999123 standard
0.639449 standard
0.172576 standard
0.666535 standard
0.270336 standard
0.767974 standard
1.0 standard
0.998266 standard
0.768679 standard
0.269789 standard
0.89029 standard
0.308037 standard
0.818765 standard
1.00001 standard
0.99769 standard
0.819056 standard
0.308694 standard
0.974301 standard
0.82703 standard
0.958776 standard
0.953558 standard
0.827038 standard
1.0 standard
0.345577 standard
0.885709 standard
0.73822 standard
0.726426 standard
0.891939 standard
0.356178 standard
1.0 standard
0.39819 standard
0.947372 standard
0.690557 standard
0.676525 standard
0.963382 standard
0.423288 standard
1.0 standard
0.411018 standard
0.944028 standard
0.652151 standard
0.640782 standard
1.00024 standard
0.454006 standard
0.99309 standard
0.00632204 standard
0.00763807 standard
0.40361 standard
0.895949 standard
0.604774 standard
0.00878367 standard
0.0100813 standard
0.615253 standard
1.00001 standard
0.468419 standard
0.97666 standard
0.00646761 standard
0.0112997 standard
0.00899002 standard
0.381201 standard
0.832595 standard
0.540267 standard
0.00935261 standard
0.0127278 standard
0.00964801 standard
0.601556 standard
1.00013 standard
0.479318 standard
0.969935 standard
0.0078148 standard
0.0139962 standard
0.0103685 standard
0.328558 standard
0.366691 standard
0.730724 standard
0.731539 standard
0.476733 standard
0.01082 standard
0.0150483 standard
0.0104616 standard
0.589673 standard
1.00096 standard
0.486807 standard
0.962644 standard
0.00858376 standard
0.015529 standard
0.0111291 standard
0.319584 standard
0.363679 standard
0.690949 standard
0.693119 standard
0.447571 standard
0.011489 standard
0.0164934 standard
0.0110893 standard
0.583985 standard
1.00024 standard
0.487482 standard
0.960066 standard
0.00937302 standard
0.0169458 standard
0.011931 standard
0.307465 standard
0.36436 standard
0.648886 standard
0.65138 standard
0.426818 standard
0.388746 standard
0.0121921 standard
0.0180403 standard
0.0118084 standard
0.577428 standard
1.0 standard
0.488252 standard
0.956801 standard
0.0111093 standard
0.0204098 standard
0.0137172 standard
0.290128 standard
0.377901 standard
0.617771 standard
0.622093 standard
0.420281 standard
0.348936 standard
0.0138736 standard
0.0213602 standard
0.0135603 standard
0.575064 standard
1.0 standard
0.497401 standard
0.957563 standard
0.0120514 standard
0.0221527 standard
0.0146484 standard
0.283809 standard
0.607234 standard
0.613198 standard
0.427414 standard
0.336454 standard
0.0147702 standard
0.0230753 standard
0.0144025 standard
0.575704 standard
1.00056 standard
0.496813 standard
0.956586 standard
0.0129584 standard
0.0238906 standard
0.0155597 standard
0.27742 standard
0.604616 standard
0.604585 standard
0.32936 standard
0.0156758 standard
0.0248572 standard
0.015401 standard
0.572458 standard
1.00214 standard
0.500404 standard
0.954645 standard
0.019247 standard
0.0359069 standard
0.0218414 standard
0.256511 standard
0.704061 standard
0.725056 standard
0.285086 standard
0.0219322 standard
0.0382422 standard
0.0219137 standard
0.565132 standard
1.00363 standard
0.509135 standard
0.955783 standard
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