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)

Benzyl-alcohol

Simulation outputs:

InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01081
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Note 1 higher field

Sample description:

Compound Type Concentration
Benzyl-alcohol Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 12 13 11 14 15
9 7.372 7.753 0.74 0.74 7.753 0 0
10 0 7.432 7.608 0 0 0 0
12 0 0 7.405 0 0 1.0 1.0
13 0 0 0 7.405 7.608 1.0 1.0
11 0 0 0 0 7.432 0 0
14 0 0 0 0 0 4.632 -12.4
15 0 0 0 0 0 0 4.632

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.0747273 standard
0.227395 standard
0.185666 standard
0.248116 standard
0.692814 standard
0.644771 standard
0.454087 standard
0.1415 standard
5.125e-06 standard
0.390992 standard
1.0 standard
2.125e-06 standard
0.418405 standard
1.0 standard
1.125e-06 standard
0.450696 standard
1.0 standard
1.125e-06 standard
0.467541 standard
1.0 standard
1.125e-06 standard
0.484527 standard
0.00820813 standard
1.0 standard
0.660658 standard
0.0290141 standard
0.0791223 standard
1.0 standard
0.0343361 standard
0.0262002 standard
0.853545 standard
0.0448503 standard
0.0458401 standard
0.150837 standard
0.31022 standard
1.0 standard
0.237891 standard
0.0686863 standard
1.0 standard
0.064994 standard
0.209713 standard
0.272744 standard
0.776784 standard
0.813332 standard
0.377683 standard
0.112519 standard
1.0 standard
0.0746983 standard
0.227308 standard
0.185542 standard
0.24818 standard
0.692714 standard
0.644375 standard
0.454193 standard
0.141414 standard
1.00003 standard
0.084147 standard
0.239855 standard
0.1798 standard
0.271868 standard
0.657444 standard
0.586475 standard
0.513159 standard
0.16494 standard
1.00003 standard
0.0918464 standard
0.2486 standard
0.17741 standard
0.296099 standard
0.639349 standard
0.549671 standard
0.552649 standard
0.1845 standard
1.00002 standard
0.0955003 standard
0.252554 standard
0.176806 standard
0.30757 standard
0.627309 standard
0.536646 standard
0.567898 standard
0.192428 standard
1.00004 standard
0.0984325 standard
0.25486 standard
0.17496 standard
0.316473 standard
0.6167 standard
0.524021 standard
0.580243 standard
0.199232 standard
1.0 standard
0.10427 standard
0.261578 standard
0.173504 standard
0.335939 standard
0.609002 standard
0.504451 standard
0.600959 standard
0.213134 standard
1.00003 standard
0.10659 standard
0.261356 standard
0.170878 standard
0.341983 standard
0.593927 standard
0.493515 standard
0.606156 standard
0.217956 standard
1.0 standard
0.109202 standard
0.263562 standard
0.169891 standard
0.351461 standard
0.59626 standard
0.49023 standard
0.612527 standard
0.223736 standard
1.0 standard
0.111781 standard
0.267371 standard
0.169802 standard
0.361854 standard
0.587901 standard
0.474537 standard
0.624807 standard
0.235013 standard
1.00001 standard
0.117328 standard
0.273477 standard
0.167884 standard
0.383748 standard
0.575392 standard
0.45797 standard
0.644745 standard
0.251382 standard
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