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

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Ferulic acid

Simulation outputs:

InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00500
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Note 1 Oscar Li.

Sample description:

Compound Type Concentration
ferulic acid Solute Saturated1
DMSO Solvent 100%
TMS Reference 0.01%
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21 22
15 3.814 0 -12.4 0 0 0 0 0
16 0 3.814 0 0 0 0 0 0
17 0 0 3.814 0 0 0 0 0
18 0 0 0 7.082 0 8.176 0 2.026
19 0 0 0 0 6.366 0 16.009 0
20 0 0 0 0 0 6.789 0 0
21 0 0 0 0 0 0 7.49 0
22 0 0 0 0 0 0 0 7.281

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
1.0 standard
0.152893 standard
0.161815 standard
0.149581 standard
0.166914 standard
0.0933573 standard
0.0939264 standard
0.0829397 standard
0.0851621 standard
0.176416 standard
0.173504 standard
0.161832 standard
0.152905 standard
8.125e-06 standard
1.0 standard
0.105433 standard
0.21295 standard
0.068468 standard
0.224802 standard
0.135839 standard
0.159804 standard
0.236931 standard
0.294205 standard
0.105862 standard
1.0 standard
0.122068 standard
0.195207 standard
0.0910499 standard
0.220733 standard
0.119802 standard
0.138081 standard
0.0429731 standard
0.0752273 standard
0.201845 standard
0.155679 standard
0.200912 standard
0.122381 standard
1.0 standard
0.130771 standard
0.186016 standard
0.106368 standard
0.20766 standard
0.112074 standard
0.126938 standard
0.0528748 standard
0.0739274 standard
0.194422 standard
0.157857 standard
0.187867 standard
0.131 standard
2.125e-06 standard
1.0 standard
0.133555 standard
0.182759 standard
0.111643 standard
0.203185 standard
0.109316 standard
0.122888 standard
0.0564736 standard
0.0745434 standard
0.192042 standard
0.159745 standard
0.184007 standard
0.133754 standard
1.0 standard
0.136021 standard
0.179962 standard
0.11615 standard
0.199161 standard
0.107165 standard
0.119642 standard
0.0595485 standard
0.0753792 standard
0.19036 standard
0.161424 standard
0.18086 standard
0.136195 standard
1.0 standard
0.146384 standard
0.168608 standard
0.136665 standard
0.179676 standard
0.0974877 standard
0.104572 standard
0.0738279 standard
0.0807313 standard
0.182422 standard
0.168167 standard
0.168746 standard
0.146445 standard
1.0 standard
0.149983 standard
0.164831 standard
0.143724 standard
0.17264 standard
0.0947272 standard
0.0997611 standard
0.0789137 standard
0.0831558 standard
0.179841 standard
0.170385 standard
0.164884 standard
0.150014 standard
1.0 standard
0.151804 standard
0.162949 standard
0.147378 standard
0.169069 standard
0.0929434 standard
0.0969482 standard
0.0814795 standard
0.0844449 standard
0.178642 standard
0.171561 standard
0.162977 standard
0.151822 standard
1.0 standard
0.152894 standard
0.161813 standard
0.149583 standard
0.16691 standard
0.0933497 standard
0.0939178 standard
0.082935 standard
0.0851583 standard
0.176406 standard
0.173495 standard
0.16183 standard
0.152907 standard
1.0 standard
0.153623 standard
0.161057 standard
0.151014 standard
0.1655 standard
0.0926268 standard
0.0932266 standard
0.0852432 standard
0.0845825 standard
0.175118 standard
0.175118 standard
0.161069 standard
0.153632 standard
1.0 standard
0.154154 standard
0.160527 standard
0.152032 standard
0.164453 standard
0.0921296 standard
0.0927418 standard
0.0853788 standard
0.0846905 standard
0.175273 standard
0.175273 standard
0.160535 standard
0.154161 standard
1.0 standard
0.157336 standard
0.157336 standard
0.152447 standard
0.164041 standard
0.0913185 standard
0.091954 standard
0.0855993 standard
0.084912 standard
0.175353 standard
0.175353 standard
0.157346 standard
0.157344 standard
1.0 standard
0.157337 standard
0.157337 standard
0.152811 standard
0.163681 standard
0.091947 standard
0.0925485 standard
0.0865323 standard
0.0858863 standard
0.175768 standard
0.175768 standard
0.157343 standard
0.157342 standard
1.0 standard
0.157338 standard
0.157338 standard
0.153428 standard
0.16309 standard
0.091789 standard
0.0923947 standard
0.0863363 standard
0.0856614 standard
0.174633 standard
0.174633 standard
0.157343 standard
0.157342 standard
1.0 standard
0.157336 standard
0.157336 standard
0.153658 standard
0.162814 standard
0.09071 standard
0.0913525 standard
0.0863291 standard
0.0856468 standard
0.175851 standard
0.175851 standard
0.157344 standard
0.157344 standard
1.0 standard
0.157338 standard
0.157338 standard
0.153906 standard
0.162604 standard
0.0905046 standard
0.0911512 standard
0.087139 standard
0.0864861 standard
0.174177 standard
0.174177 standard
0.157342 standard
0.157341 standard
1.0 standard
0.157335 standard
0.157335 standard
0.154285 standard
0.162193 standard
0.0912876 standard
0.0918941 standard
0.087508 standard
0.0868705 standard
0.174326 standard
0.174326 standard
0.157338 standard
0.157337 standard
1.0 standard
0.157336 standard
0.157336 standard
0.154871 standard
0.161564 standard
0.0901183 standard
0.0907883 standard
0.0871145 standard
0.0864151 standard
0.176642 standard
0.176642 standard
0.157338 standard
0.157338 standard
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