Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Methyl 3-aminobenzoate

Simulation outputs:

InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02873
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
Note 1 16?17

Sample description:

Compound Type Concentration
Methyl 3-aminobenzoate Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

12 13 14 15 16 17 18
12 3.903 -14.0 -14.0 0 0 0 0
13 0 3.903 -14.0 0 0 0 0
14 0 0 3.903 0 0 0 0
15 0 0 0 7.334 8.261 8.261 0
16 0 0 0 0 7.087 0 0
17 0 0 0 0 0 7.466 0
18 0 0 0 0 0 0 7.425

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.167883 standard
0.185291 standard
0.0917095 standard
0.176822 standard
0.100055 standard
0.336526 standard
0.196369 standard
0.162116 standard
1.0 standard
0.287133 standard
0.628873 standard
1.0 standard
0.103862 standard
0.21554 standard
0.269315 standard
0.673749 standard
1.0 standard
0.115613 standard
0.214398 standard
0.120705 standard
0.216831 standard
0.672561 standard
1.0 standard
0.122285 standard
0.216145 standard
0.110426 standard
0.206406 standard
0.634105 standard
0.108142 standard
1.0 standard
0.126665 standard
0.215159 standard
0.101048 standard
0.19777 standard
0.587941 standard
0.11116 standard
1.0 standard
0.150003 standard
0.200338 standard
0.09014 standard
0.179211 standard
0.127249 standard
0.378614 standard
0.281312 standard
0.137325 standard
1.0 standard
0.159091 standard
0.193379 standard
0.0902859 standard
0.177534 standard
0.109479 standard
0.349006 standard
0.227798 standard
0.149433 standard
1.0 standard
0.163471 standard
0.189407 standard
0.0908102 standard
0.1771 standard
0.104046 standard
0.341206 standard
0.210056 standard
0.155662 standard
1.0 standard
0.166116 standard
0.186949 standard
0.0913162 standard
0.176954 standard
0.101522 standard
0.338062 standard
0.201447 standard
0.159509 standard
1.0 standard
0.167879 standard
0.185291 standard
0.0917066 standard
0.176822 standard
0.100056 standard
0.336522 standard
0.196365 standard
0.162116 standard
1.0 standard
0.169786 standard
0.183458 standard
0.091672 standard
0.176738 standard
0.0993144 standard
0.335604 standard
0.193041 standard
0.164066 standard
1.0 standard
0.170208 standard
0.183 standard
0.0918167 standard
0.176739 standard
0.0990112 standard
0.335275 standard
0.191753 standard
0.164852 standard
1.0 standard
0.170602 standard
0.182563 standard
0.0920083 standard
0.176742 standard
0.0987019 standard
0.33506 standard
0.190711 standard
0.165553 standard
1.0 standard
0.171251 standard
0.181967 standard
0.0922384 standard
0.176642 standard
0.0981828 standard
0.334686 standard
0.188843 standard
0.166585 standard
1.0 standard
0.172241 standard
0.180957 standard
0.0922606 standard
0.176063 standard
0.098805 standard
0.33457 standard
0.188347 standard
0.167364 standard
1.0 standard
0.173111 standard
0.180037 standard
0.091565 standard
0.176661 standard
0.0985307 standard
0.334417 standard
0.187614 standard
0.167735 standard
1.0 standard
0.175043 standard
0.178394 standard
0.0922004 standard
0.176376 standard
0.0980537 standard
0.333988 standard
0.184582 standard
0.169963 standard
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