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)

Indole-3-carboxaldehyde

Simulation outputs:

InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01399
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
Note 1 14?15
Note 2 12?13

Sample description:

Compound Type Concentration
indole-3-carboxaldehyde Solute Saturated1
DMSO Solvent 100%
TMS Reference 0.01%
Show/Hide Spin System Matrix

Spin System Matrix

12 13 15 14 16 17
12 7.265 7.744 0.673 7.906 0 0
13 0 7.224 8.193 1.137 0 0
15 0 0 7.517 0 0 0
14 0 0 0 8.1 0.5 0
16 0 0 0 0 8.292 0
17 0 0 0 0 0 9.942

Spectra

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

Help

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PPM Amplitude Peak Type
2.125e-06 standard
0.116242 standard
0.310297 standard
0.319404 standard
0.310504 standard
0.334323 standard
0.339901 standard
0.386107 standard
0.145463 standard
0.00841902 standard
0.415048 standard
0.36547 standard
0.343121 standard
0.325219 standard
0.328213 standard
0.937793 standard
1.0 standard
0.000179125 standard
0.298114 standard
0.510099 standard
0.877154 standard
0.682321 standard
0.236354 standard
0.230232 standard
0.125294 standard
0.342421 standard
0.230151 standard
0.258715 standard
0.983655 standard
1.0 standard
8.0125e-05 standard
0.0518801 standard
0.362472 standard
0.298623 standard
0.509757 standard
0.668591 standard
0.205124 standard
0.234808 standard
0.445871 standard
0.227609 standard
0.241577 standard
0.145006 standard
0.169018 standard
0.32514 standard
0.222944 standard
0.265761 standard
0.198613 standard
0.253859 standard
0.954246 standard
1.0 standard
4.5125e-05 standard
0.056979 standard
0.387276 standard
0.546939 standard
0.604152 standard
0.12906 standard
0.099449 standard
0.399039 standard
0.233074 standard
0.250315 standard
0.158879 standard
0.197382 standard
0.311717 standard
0.216953 standard
0.261618 standard
0.195651 standard
0.253011 standard
0.0608001 standard
0.945052 standard
1.0 standard
3.5125e-05 standard
0.058176 standard
0.402455 standard
0.565442 standard
0.588908 standard
0.115129 standard
0.0581994 standard
0.087027 standard
0.386411 standard
0.235736 standard
0.240226 standard
0.164807 standard
0.207924 standard
0.306103 standard
0.216436 standard
0.252231 standard
0.196191 standard
0.255476 standard
0.943379 standard
1.0 standard
2.9125e-05 standard
0.0605533 standard
0.424073 standard
0.579787 standard
0.587478 standard
0.108896 standard
0.0455622 standard
0.0788861 standard
0.377832 standard
0.239573 standard
0.225118 standard
0.170539 standard
0.215376 standard
0.301396 standard
0.217255 standard
0.240724 standard
0.197989 standard
0.257669 standard
0.942292 standard
1.0 standard
7.125e-06 standard
0.0828374 standard
0.279004 standard
0.315469 standard
0.323662 standard
0.601027 standard
0.368684 standard
0.377881 standard
0.108119 standard
0.0136804 standard
0.0390776 standard
0.36217 standard
0.2768 standard
0.0261871 standard
0.0324351 standard
0.30519 standard
0.280936 standard
0.942842 standard
1.0 standard
3.125e-06 standard
0.101548 standard
0.287406 standard
0.308363 standard
0.544254 standard
0.541775 standard
0.367507 standard
0.126421 standard
0.017568 standard
0.38243 standard
0.324837 standard
0.0134283 standard
0.015429 standard
0.323639 standard
0.308176 standard
0.2904 standard
0.304495 standard
0.0148563 standard
0.940212 standard
1.0 standard
2.125e-06 standard
0.116246 standard
0.31033 standard
0.319439 standard
0.310596 standard
0.334427 standard
0.340008 standard
0.386156 standard
0.145469 standard
0.00842602 standard
0.415114 standard
0.365519 standard
0.343184 standard
0.325279 standard
0.328267 standard
0.937831 standard
1.0 standard
1.125e-06 standard
0.129173 standard
0.332781 standard
0.33555 standard
0.27768 standard
0.268594 standard
0.307853 standard
0.409727 standard
0.157823 standard
0.435878 standard
0.392956 standard
0.352518 standard
0.352525 standard
0.942197 standard
1.0 standard
1.125e-06 standard
0.138139 standard
0.339056 standard
0.340965 standard
0.261157 standard
0.253811 standard
0.296492 standard
0.415355 standard
0.166786 standard
0.444326 standard
0.415807 standard
0.362637 standard
0.362641 standard
0.933165 standard
1.0 standard
1.125e-06 standard
0.147339 standard
0.350386 standard
0.350835 standard
0.256602 standard
0.282005 standard
0.430584 standard
0.173348 standard
0.456537 standard
0.423327 standard
0.371412 standard
0.366579 standard
0.944299 standard
1.0 standard
1.125e-06 standard
0.149408 standard
0.354623 standard
0.250208 standard
0.285095 standard
0.427144 standard
0.181091 standard
0.457906 standard
0.426649 standard
0.369693 standard
0.36431 standard
0.936565 standard
1.0 standard
0.151703 standard
0.36625 standard
0.245378 standard
0.275474 standard
0.431754 standard
0.185389 standard
0.455059 standard
0.425824 standard
0.368894 standard
0.374662 standard
0.946421 standard
1.0 standard
0.152757 standard
0.359677 standard
0.239655 standard
0.282714 standard
0.44443 standard
0.184619 standard
0.45175 standard
0.425782 standard
0.372043 standard
0.372356 standard
0.952583 standard
1.0 standard
0.155761 standard
0.364122 standard
0.238751 standard
0.276259 standard
0.44649 standard
0.189279 standard
0.458541 standard
0.433492 standard
0.379159 standard
0.372486 standard
0.947444 standard
1.0 standard
0.159117 standard
0.369842 standard
0.238958 standard
0.270156 standard
0.434355 standard
0.188746 standard
0.451848 standard
0.42835 standard
0.377427 standard
0.377427 standard
0.94209 standard
1.0 standard
0.161296 standard
0.369534 standard
0.233515 standard
0.268224 standard
0.43939 standard
0.19353 standard
0.455183 standard
0.448455 standard
0.375819 standard
0.379928 standard
0.930763 standard
1.0 standard
0.158636 standard
0.160905 standard
0.377217 standard
0.230155 standard
0.27097 standard
0.456566 standard
0.205437 standard
0.451942 standard
0.433683 standard
0.381448 standard
0.381448 standard
0.937662 standard
1.0 standard
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