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)

(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine

Simulation outputs:

InChI=1S/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02270
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3
Note 1 aromatic contaminates

Sample description:

Compound Type Concentration
(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine 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

14 15 16 17 18 19 20 21 22 23 24 25 26
14 1.493 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
15 0 1.493 -14.0 0 0 0 0 0 0 0 0 0 0
16 0 0 1.493 0 0 0 0 0 0 0 0 0 0
17 0 0 0 1.493 -14.0 -14.0 0 0 0 0 0 0 0
18 0 0 0 0 1.493 -14.0 0 0 0 0 0 0 0
19 0 0 0 0 0 1.493 0 0 0 0 0 0 0
20 0 0 0 0 0 0 6.935 7.88 7.88 0 0 0 0
21 0 0 0 0 0 0 0 7.155 0 0 0 0 0
22 0 0 0 0 0 0 0 0 7.295 0 0 0 0
23 0 0 0 0 0 0 0 0 0 3.104 -14.0 0 0
24 0 0 0 0 0 0 0 0 0 0 3.104 0 0
25 0 0 0 0 0 0 0 0 0 0 0 4.134 -14.0
26 0 0 0 0 0 0 0 0 0 0 0 0 4.134

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
0.333318 standard
0.333317 standard
0.0395138 standard
0.0844 standard
0.0471057 standard
0.0896053 standard
0.0797713 standard
0.0873473 standard
0.0821054 standard
1.0 standard
0.334381 standard
0.334246 standard
0.0132381 standard
0.0446173 standard
0.148281 standard
0.14329 standard
0.11092 standard
0.108704 standard
0.0334291 standard
1.0 standard
0.334045 standard
0.333985 standard
0.018027 standard
0.0623352 standard
0.0974418 standard
0.121418 standard
0.129649 standard
0.0504853 standard
1.0 standard
0.333814 standard
0.33378 standard
0.022021 standard
0.0707326 standard
0.0795103 standard
0.116163 standard
0.0594326 standard
0.10518 standard
0.0605132 standard
1.0 standard
0.333681 standard
0.333654 standard
0.023593 standard
0.073415 standard
0.074972 standard
0.00937013 standard
0.113895 standard
0.0584082 standard
0.102921 standard
0.063768 standard
1.0 standard
0.333757 standard
0.333735 standard
0.0249841 standard
0.075294 standard
0.0713981 standard
0.111815 standard
0.0592801 standard
0.101435 standard
0.0660522 standard
1.0 standard
0.333256 standard
0.333251 standard
0.032657 standard
0.0822243 standard
0.0564086 standard
0.0994045 standard
0.0706639 standard
0.0939023 standard
0.0759467 standard
1.0 standard
0.333205 standard
0.333203 standard
0.0357989 standard
0.0835477 standard
0.0516786 standard
0.0945343 standard
0.0752538 standard
0.0908662 standard
0.0789219 standard
1.0 standard
0.333269 standard
0.333268 standard
0.0375329 standard
0.084025 standard
0.0494747 standard
0.0920846 standard
0.0775164 standard
0.0892652 standard
0.0802842 standard
1.0 standard
0.33342 standard
0.333419 standard
0.0385608 standard
0.08422 standard
0.0481546 standard
0.0905663 standard
0.0788344 standard
0.0882913 standard
0.0811214 standard
1.0 standard
0.333306 standard
0.333306 standard
0.0395148 standard
0.084433 standard
0.0470827 standard
0.0895913 standard
0.0797919 standard
0.0873393 standard
0.0821204 standard
1.0 standard
0.333363 standard
0.333362 standard
0.0399818 standard
0.084508 standard
0.0465167 standard
0.0888293 standard
0.0805324 standard
0.0869113 standard
0.0824874 standard
1.0 standard
0.33342 standard
0.333419 standard
0.0402188 standard
0.084471 standard
0.0462147 standard
0.0886123 standard
0.0807304 standard
0.0867963 standard
0.0825374 standard
1.0 standard
0.333413 standard
0.333413 standard
0.0410788 standard
0.0843885 standard
0.0453327 standard
0.0883483 standard
0.0809924 standard
0.0852443 standard
0.0840884 standard
1.0 standard
0.333345 standard
0.333345 standard
0.0415108 standard
0.08439 standard
0.0451147 standard
0.0877463 standard
0.0816294 standard
0.0851683 standard
0.0840012 standard
1.0 standard
0.333243 standard
0.333242 standard
0.0415777 standard
0.084782 standard
0.0447027 standard
0.0872793 standard
0.0821584 standard
0.0851633 standard
0.0842154 standard
1.0 standard
0.333388 standard
0.333388 standard
0.0416758 standard
0.084584 standard
0.0446907 standard
0.0872113 standard
0.0820733 standard
0.0851253 standard
0.0842203 standard
1.0 standard
0.333587 standard
0.333587 standard
0.0428888 standard
0.084538 standard
0.0434048 standard
0.0851913 standard
0.0839863 standard
0.0846263 standard
0.0845483 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