Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

Gateway cross link

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)

2-(Phenylthio)nicotinic acid

Simulation outputs:

InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01837
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
Note 1 17,18,19,21,22 higher field HSQC

Sample description:

Compound Type Concentration
2-(Phenylthio)nicotinic acid 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

17 18 19 20 21 22 23 24
17 7.44 6.807 6.807 0 0 0 0 0
18 0 7.444 1.5 0 7.532 0 0 0
19 0 0 7.444 0 0 7.532 0 0
20 0 0 0 7.261 0 0 7.785 5.133
21 0 0 0 0 7.5 1.5 0 0
22 0 0 0 0 0 7.5 0 0
23 0 0 0 0 0 0 7.899 2.054
24 0 0 0 0 0 0 0 8.225

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.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
0.269943 standard
0.299855 standard
0.300876 standard
0.271165 standard
1.00008 standard
0.892904 standard
0.0838245 standard
0.599095 standard
0.509965 standard
0.395786 standard
0.311907 standard
0.316636 standard
0.317768 standard
0.313162 standard
0.319016 standard
0.337602 standard
0.337601 standard
0.319014 standard
0.0460492 standard
0.0672673 standard
0.0964562 standard
1.0 standard
0.0873762 standard
0.110605 standard
0.055932 standard
0.062765 standard
0.0966283 standard
0.080571 standard
0.077891 standard
0.0608081 standard
0.0603631 standard
0.0802215 standard
0.0996962 standard
0.141625 standard
1.0 standard
0.0973086 standard
0.114287 standard
0.0703971 standard
0.0754531 standard
0.103159 standard
0.094512 standard
0.0926175 standard
0.077361 standard
0.0780423 standard
0.0983895 standard
0.115062 standard
0.132371 standard
1.0 standard
0.115667 standard
0.130283 standard
0.090605 standard
0.0953731 standard
0.120676 standard
0.115305 standard
0.11387 standard
0.0984803 standard
0.088093 standard
0.10885 standard
0.125307 standard
0.134873 standard
1.0 standard
0.126928 standard
0.140827 standard
0.10218 standard
0.106534 standard
0.131387 standard
0.127367 standard
0.126123 standard
0.11082 standard
0.0987644 standard
0.120397 standard
0.136509 standard
0.141921 standard
1.0 standard
0.139286 standard
0.152533 standard
0.11484 standard
0.118971 standard
0.143224 standard
0.140551 standard
0.139568 standard
0.12377 standard
0.205693 standard
0.23216 standard
0.249962 standard
0.230228 standard
1.00002 standard
0.65234 standard
0.258144 standard
0.267275 standard
0.239416 standard
0.238332 standard
0.258684 standard
0.267725 standard
0.269498 standard
0.25201 standard
0.244862 standard
0.273086 standard
0.284781 standard
0.258619 standard
0.876253 standard
1.0 standard
0.315598 standard
0.614014 standard
0.375622 standard
0.296308 standard
0.301875 standard
0.286172 standard
0.281581 standard
0.296867 standard
0.312803 standard
0.313372 standard
0.296235 standard
0.264668 standard
0.2952 standard
0.301759 standard
0.272419 standard
0.958658 standard
1.0 standard
0.0978953 standard
0.614722 standard
0.554578 standard
0.458962 standard
0.343213 standard
0.313594 standard
0.318107 standard
0.311415 standard
0.306874 standard
0.316962 standard
0.334612 standard
0.336089 standard
0.318802 standard
0.276487 standard
0.307394 standard
0.309367 standard
0.278837 standard
1.00009 standard
0.968265 standard
0.0873729 standard
0.616039 standard
0.582453 standard
0.508503 standard
0.386978 standard
0.322791 standard
0.327317 standard
0.324797 standard
0.320228 standard
0.327123 standard
0.345768 standard
0.34764 standard
0.32947 standard
0.269941 standard
0.299853 standard
0.300874 standard
0.271163 standard
1.00008 standard
0.892907 standard
0.0838254 standard
0.599096 standard
0.509965 standard
0.395785 standard
0.311905 standard
0.316634 standard
0.317767 standard
0.31316 standard
0.319015 standard
0.337601 standard
0.3376 standard
0.319012 standard
0.265272 standard
0.294183 standard
0.29436 standard
0.265635 standard
1.00006 standard
0.841987 standard
0.0837504 standard
0.587855 standard
0.504394 standard
0.402287 standard
0.308524 standard
0.312816 standard
0.312815 standard
0.308522 standard
0.316094 standard
0.332904 standard
0.332903 standard
0.316093 standard
0.263837 standard
0.294698 standard
0.294706 standard
0.263877 standard
1.00002 standard
0.816081 standard
0.306207 standard
0.0854232 standard
0.583604 standard
0.501607 standard
0.407061 standard
0.303733 standard
0.308175 standard
0.308174 standard
0.303731 standard
0.311262 standard
0.329206 standard
0.329206 standard
0.311261 standard
0.256914 standard
0.286675 standard
0.286682 standard
0.256946 standard
1.00003 standard
0.770093 standard
0.0845255 standard
0.57663 standard
0.479445 standard
0.404063 standard
0.296703 standard
0.300923 standard
0.304129 standard
0.300107 standard
0.303973 standard
0.320841 standard
0.32084 standard
0.303972 standard
0.248957 standard
0.276723 standard
0.276923 standard
0.249355 standard
1.00003 standard
0.726663 standard
0.0843712 standard
0.557784 standard
0.457777 standard
0.405715 standard
0.288185 standard
0.292361 standard
0.292361 standard
0.288184 standard
0.295068 standard
0.311054 standard
0.311054 standard
0.295068 standard
0.244879 standard
0.272965 standard
0.273171 standard
0.245288 standard
1.00007 standard
0.70089 standard
0.257886 standard
0.0851341 standard
0.56113 standard
0.440515 standard
0.39899 standard
0.282599 standard
0.286678 standard
0.286678 standard
0.282598 standard
0.289524 standard
0.305705 standard
0.308968 standard
0.293633 standard
0.243749 standard
0.270683 standard
0.270469 standard
0.243352 standard
1.00054 standard
0.695337 standard
0.0868019 standard
0.560437 standard
0.42895 standard
0.396711 standard
0.406857 standard
0.284392 standard
0.288255 standard
0.284501 standard
0.280399 standard
0.28724 standard
0.303571 standard
0.303571 standard
0.28724 standard
0.236395 standard
0.26459 standard
0.264591 standard
0.236402 standard
0.0400309 standard
1.00001 standard
0.616341 standard
0.207171 standard
0.0950276 standard
0.565957 standard
0.407225 standard
0.42243 standard
0.273101 standard
0.277143 standard
0.277143 standard
0.2731 standard
0.279679 standard
0.295301 standard
0.295301 standard
0.279679 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks