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)

3-Methylbenzyl-alcohol

Simulation outputs:

InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.03040
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
Note 1 17,18 saturated

Sample description:

Compound Type Concentration
3-methylbenzyl alcohol Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 16 14 13 15 17 18
10 2.355 -14.9 -14.9 0 0 0 0 0 0
11 0 2.355 -14.9 0 0 0 0 0 0
12 0 0 2.355 0 0 0 0 0 0
16 0 0 0 7.179 2.106 0 1.472 0 0
14 0 0 0 0 7.148 8.022 1.998 0 0
13 0 0 0 0 0 7.246 7.256 0 0
15 0 0 0 0 0 0 7.106 0 0
17 0 0 0 0 0 0 0 4.782 -12.4
18 0 0 0 0 0 0 0 0 4.782

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
1.0 standard
0.665197 standard
0.0844274 standard
0.102041 standard
0.080069 standard
0.109458 standard
0.178053 standard
0.0943543 standard
0.126113 standard
0.0573425 standard
1.0 standard
0.666414 standard
0.905397 standard
0.0140071 standard
1.0 standard
0.665968 standard
0.72377 standard
0.0177121 standard
1.0 standard
0.666688 standard
0.557512 standard
0.0212281 standard
1.0 standard
0.665802 standard
0.492639 standard
0.076712 standard
0.0224962 standard
1.0 standard
0.665245 standard
0.441984 standard
0.0770168 standard
0.0240173 standard
1.0 standard
0.666672 standard
0.0723556 standard
0.069446 standard
0.163044 standard
0.263794 standard
0.131164 standard
0.103111 standard
0.0393977 standard
1.0 standard
0.664619 standard
0.0785189 standard
0.112328 standard
0.107513 standard
0.0832171 standard
0.0615721 standard
0.13285 standard
0.190493 standard
0.11039 standard
0.11736 standard
0.048484 standard
1.0 standard
0.665426 standard
0.082331 standard
0.104186 standard
0.0789774 standard
0.058975 standard
0.116721 standard
0.181367 standard
0.0999273 standard
0.123509 standard
0.0539848 standard
1.0 standard
0.666668 standard
0.0844904 standard
0.102112 standard
0.0801319 standard
0.109536 standard
0.178183 standard
0.0944293 standard
0.126223 standard
0.0573491 standard
1.0 standard
0.665888 standard
0.0852923 standard
0.100213 standard
0.0814278 standard
0.105224 standard
0.175896 standard
0.091164 standard
0.12775 standard
0.060152 standard
1.0 standard
0.665489 standard
0.0856264 standard
0.0990056 standard
0.0825592 standard
0.10256 standard
0.175974 standard
0.0884306 standard
0.127144 standard
0.0618621 standard
1.0 standard
0.666666 standard
0.0876091 standard
0.0984571 standard
0.0830711 standard
0.102144 standard
0.174637 standard
0.0874924 standard
0.127827 standard
0.0626492 standard
1.0 standard
0.666103 standard
0.0874333 standard
0.0985656 standard
0.0833472 standard
0.10106 standard
0.175191 standard
0.0865565 standard
0.128689 standard
0.0632711 standard
1.0 standard
0.666343 standard
0.0876952 standard
0.0983821 standard
0.0841204 standard
0.0998883 standard
0.175046 standard
0.0849584 standard
0.129913 standard
0.064367 standard
1.0 standard
0.666361 standard
0.0888014 standard
0.0974601 standard
0.0840582 standard
0.0988248 standard
0.174262 standard
0.0842637 standard
0.128363 standard
0.064584 standard
1.0 standard
0.66582 standard
0.0892043 standard
0.097534 standard
0.0847549 standard
0.0989261 standard
0.175759 standard
0.0836506 standard
0.128838 standard
0.0651329 standard
1.0 standard
0.666094 standard
0.0888017 standard
0.0975761 standard
0.0854972 standard
0.0976965 standard
0.174675 standard
0.0828518 standard
0.128098 standard
0.0658707 standard
1.0 standard
0.666171 standard
0.0899274 standard
0.0968306 standard
0.0866008 standard
0.0965556 standard
0.175001 standard
0.0815019 standard
0.129879 standard
0.0671539 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