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

BMRB entry

ALATIS cross link

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)

Nonanal

Simulation outputs:

InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01176
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
Note 1 Processed by Kirsten Gasser

Sample description:

Compound Type Concentration
Nonanal solute 100mM
Chloroform-d solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
11 0.881 -12.4 -12.4 6.777 6.777 1.772 1.772 0 0 0 0 0 0 0 0 0 0 0
12 0 0.881 -12.439 6.777 6.777 1.772 1.772 0 0 0 0 0 0 0 0 0 0 0
13 0 0 0.881 6.777 6.777 1.772 1.772 0 0 0 0 0 0 0 0 0 0 0
14 0 0 0 1.309 -12.4 7.093 7.093 0 0 0 0 0 0 0 0 0 0 0
15 0 0 0 0 1.309 7.093 7.093 0 0 0 0 0 0 0 0 0 0 0
16 0 0 0 0 0 1.274 -12.4 3.326 3.326 0 0 0 0 0 0 0 0 0
17 0 0 0 0 0 0 1.274 3.326 3.326 0 0 0 0 0 0 0 0 0
18 0 0 0 0 0 0 0 1.274 -12.4 7.192 7.192 0 0 0 0 0 0 0
19 0 0 0 0 0 0 0 0 1.274 7.192 7.192 0 0 0 0 0 0 0
20 0 0 0 0 0 0 0 0 0 1.31 -12.4 7.587 7.587 1.029 1.029 0 0 0
21 0 0 0 0 0 0 0 0 0 0 1.31 7.587 7.587 2.361 2.361 0 0 0
22 0 0 0 0 0 0 0 0 0 0 0 1.26 -12.4 6.139 6.139 0 0 0
23 0 0 0 0 0 0 0 0 0 0 0 0 1.26 7.732 7.732 0 0 0
24 0 0 0 0 0 0 0 0 0 0 0 0 0 1.63 -12.4 7.28 7.28 0
25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.63 7.28 7.28 0
26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.424 -12.4 2.017
27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.424 2.017
28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9.767

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
0.527616 standard
1.00004 standard
0.527612 standard
0.518409 standard
0.0872993 standard
0.0982804 standard
0.285808 standard
0.41488 standard
0.291426 standard
0.0988652 standard
0.0877298 standard
0.374654 standard
0.389575 standard
0.728611 standard
0.727652 standard
0.385653 standard
0.370785 standard
0.708266 standard
0.492999 standard
0.394809 standard
0.942692 standard
0.685721 standard
0.59558 standard
1.0 standard
0.403166 standard
0.365835 standard
0.34497 standard
0.46293 standard
0.157665 standard
0.203165 standard
0.00923213 standard
0.614036 standard
0.494679 standard
0.932652 standard
0.542455 standard
1.0 standard
0.330169 standard
0.374554 standard
0.346019 standard
0.11395 standard
0.334976 standard
0.340905 standard
0.537154 standard
0.238687 standard
0.00877813 standard
0.636569 standard
0.492885 standard
0.928864 standard
0.511005 standard
1.0 standard
0.249328 standard
0.253239 standard
0.369799 standard
0.32678 standard
0.106804 standard
0.336524 standard
0.345844 standard
0.549028 standard
0.559236 standard
0.257407 standard
0.253532 standard
0.643294 standard
0.49396 standard
0.931305 standard
0.506496 standard
1.0 standard
0.170146 standard
0.245609 standard
0.370271 standard
0.321461 standard
0.104892 standard
0.339478 standard
0.349611 standard
0.567377 standard
0.572957 standard
0.268593 standard
0.262195 standard
0.647484 standard
0.49617 standard
0.935966 standard
0.505215 standard
1.0 standard
0.134432 standard
0.13114 standard
0.241975 standard
0.374094 standard
0.317784 standard
0.103602 standard
0.34369 standard
0.353939 standard
0.584985 standard
0.587861 standard
0.280102 standard
0.271941 standard
0.652585 standard
0.528355 standard
1.00001 standard
0.529486 standard
0.945631 standard
0.089246 standard
0.0990389 standard
0.259313 standard
0.258746 standard
0.408755 standard
0.316034 standard
0.103746 standard
0.0920491 standard
0.375516 standard
0.388822 standard
0.691301 standard
0.690874 standard
0.349556 standard
0.336229 standard
0.703937 standard
0.527827 standard
1.00002 standard
0.528121 standard
0.783067 standard
0.086061 standard
0.0965212 standard
0.267753 standard
0.263118 standard
0.408681 standard
0.303788 standard
0.100713 standard
0.0893266 standard
0.376847 standard
0.390725 standard
0.709937 standard
0.708588 standard
0.367358 standard
0.352731 standard
0.705541 standard
0.527656 standard
1.00003 standard
0.527734 standard
0.631478 standard
0.086204 standard
0.0969594 standard
0.276911 standard
0.410749 standard
0.295315 standard
0.0992081 standard
0.0879956 standard
0.375256 standard
0.389639 standard
0.719326 standard
0.718751 standard
0.37724 standard
0.362965 standard
0.706322 standard
0.527618 standard
1.00005 standard
0.527612 standard
0.517459 standard
0.0867852 standard
0.0976912 standard
0.284123 standard
0.412449 standard
0.289734 standard
0.098272 standard
0.0872126 standard
0.37453 standard
0.389442 standard
0.728385 standard
0.727427 standard
0.385527 standard
0.370668 standard
0.708048 standard
0.527645 standard
1.00007 standard
0.527598 standard
0.460527 standard
0.329067 standard
0.0872607 standard
0.098346 standard
0.286668 standard
0.414554 standard
0.290481 standard
0.098759 standard
0.0875726 standard
0.375662 standard
0.390123 standard
0.729707 standard
0.729533 standard
0.388408 standard
0.373869 standard
0.709583 standard
0.527712 standard
1.00009 standard
0.527652 standard
0.424528 standard
0.305346 standard
0.0876266 standard
0.0987581 standard
0.289635 standard
0.416395 standard
0.289444 standard
0.0986371 standard
0.0874861 standard
0.377348 standard
0.39161 standard
0.73559 standard
0.735683 standard
0.390299 standard
0.376083 standard
0.712573 standard
0.527761 standard
1.00011 standard
0.527683 standard
0.410575 standard
0.298272 standard
0.0875265 standard
0.0986109 standard
0.289666 standard
0.416499 standard
0.289381 standard
0.098588 standard
0.0874097 standard
0.378464 standard
0.392689 standard
0.737565 standard
0.737666 standard
0.391216 standard
0.377101 standard
0.714118 standard
0.5278 standard
1.00012 standard
0.527735 standard
0.400179 standard
0.29443 standard
0.088811 standard
0.100055 standard
0.294241 standard
0.423185 standard
0.294068 standard
0.100026 standard
0.0887232 standard
0.381126 standard
0.395285 standard
0.734702 standard
0.736169 standard
0.391308 standard
0.376362 standard
0.716286 standard
0.527925 standard
1.00016 standard
0.527863 standard
0.380745 standard
0.290584 standard
0.0882994 standard
0.0995096 standard
0.292783 standard
0.421058 standard
0.292668 standard
0.0996052 standard
0.088351 standard
0.378536 standard
0.393424 standard
0.748095 standard
0.748094 standard
0.393423 standard
0.378536 standard
0.718184 standard
0.527991 standard
1.00019 standard
0.527941 standard
0.372535 standard
0.288137 standard
0.281472 standard
0.0886295 standard
0.0999561 standard
0.293254 standard
0.421814 standard
0.293234 standard
0.0999212 standard
0.0885889 standard
0.38441 standard
0.399911 standard
0.744366 standard
0.744366 standard
0.39991 standard
0.38441 standard
0.720006 standard
0.528077 standard
1.00021 standard
0.528004 standard
0.360782 standard
0.288856 standard
0.284446 standard
0.0887273 standard
0.0999902 standard
0.294109 standard
0.422953 standard
0.294091 standard
0.0999601 standard
0.0886923 standard
0.385431 standard
0.399703 standard
0.75575 standard
0.75575 standard
0.399702 standard
0.385431 standard
0.723295 standard
0.528236 standard
1.00026 standard
0.528182 standard
0.22487 standard
0.305367 standard
0.352899 standard
0.281825 standard
0.281016 standard
0.0891424 standard
0.100549 standard
0.295117 standard
0.424655 standard
0.295374 standard
0.10025 standard
0.0889866 standard
0.387211 standard
0.403002 standard
0.756327 standard
0.754401 standard
0.402384 standard
0.386925 standard
0.723066 standard
0.455366 standard
0.528607 standard
1.00039 standard
0.528648 standard
0.211426 standard
0.329008 standard
0.283247 standard
0.287869 standard
0.0900465 standard
0.101504 standard
0.298611 standard
0.429353 standard
0.298603 standard
0.10149 standard
0.0900305 standard
0.389186 standard
0.404747 standard
0.764122 standard
0.766106 standard
0.407629 standard
0.391775 standard
0.729044 standard
0.461048 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 View GSD Peaks