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)

4-(Benzyloxy)benzoic acid

Simulation outputs:

InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01489
Temperature 298 K
pH 7.4
InChI InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
Note 1 25,26?23,24

Sample description:

Compound Type Concentration
4-(Benzyloxy)benzoic 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

18 19 20 21 22 23 24 25 26 27 28
18 7.417 7.971 7.971 0 0 0 0 0 0 0 0
19 0 7.461 1.5 7.843 0 0 0 0 0 0 0
20 0 0 7.461 0 7.843 0 0 0 0 0 0
21 0 0 0 7.52 1.5 0 0 0 0 0 0
22 0 0 0 0 7.52 0 0 0 0 0 0
23 0 0 0 0 0 7.082 1.5 9.324 0 0 0
24 0 0 0 0 0 0 7.082 0 9.324 0 0
25 0 0 0 0 0 0 0 7.84 1.5 0 0
26 0 0 0 0 0 0 0 0 7.84 0 0
27 0 0 0 0 0 0 0 0 0 5.229 -14.0
28 0 0 0 0 0 0 0 0 0 0 5.229

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
0.420389 standard
0.425791 standard
0.0701243 standard
0.154248 standard
0.210448 standard
0.229314 standard
0.366661 standard
0.170586 standard
0.485359 standard
0.321879 standard
0.425854 standard
0.42183 standard
0.530601 standard
0.163452 standard
0.297977 standard
1.0 standard
0.300324 standard
0.163749 standard
0.704894 standard
0.242636 standard
0.360536 standard
1.0 standard
0.361616 standard
0.242937 standard
0.951088 standard
0.345489 standard
0.464543 standard
1.0 standard
0.465234 standard
0.345793 standard
1.0 standard
0.369191 standard
0.48088 standard
0.916409 standard
0.871426 standard
0.481417 standard
0.369406 standard
1.0 standard
0.374543 standard
0.474958 standard
0.812134 standard
0.807618 standard
0.201516 standard
0.475379 standard
0.374617 standard
1.0 standard
0.398216 standard
0.449295 standard
0.0277031 standard
0.346196 standard
0.410859 standard
0.207087 standard
0.259958 standard
0.478304 standard
0.151259 standard
0.449367 standard
0.398518 standard
1.0 standard
0.406883 standard
0.440246 standard
0.0397821 standard
0.0973617 standard
0.336374 standard
0.353725 standard
0.153986 standard
0.153846 standard
0.446347 standard
0.189586 standard
0.191059 standard
0.441264 standard
0.407152 standard
1.0 standard
0.414667 standard
0.431966 standard
0.0520292 standard
0.113298 standard
0.228416 standard
0.241478 standard
0.350292 standard
0.151397 standard
0.144678 standard
0.484152 standard
0.254032 standard
0.433287 standard
0.415011 standard
1.0 standard
0.420602 standard
0.426417 standard
0.062701 standard
0.136538 standard
0.221978 standard
0.23093 standard
0.356192 standard
0.161217 standard
0.495265 standard
0.296926 standard
0.424842 standard
0.422202 standard
1.0 standard
0.42039 standard
0.425793 standard
0.0701234 standard
0.154248 standard
0.21045 standard
0.229316 standard
0.366664 standard
0.170588 standard
0.485362 standard
0.321879 standard
0.425856 standard
0.421831 standard
1.0 standard
0.423764 standard
0.424189 standard
0.0769455 standard
0.167793 standard
0.197197 standard
0.227156 standard
0.376395 standard
0.177511 standard
0.47838 standard
0.33641 standard
0.424195 standard
0.423769 standard
1.0 standard
0.423435 standard
0.423841 standard
0.079711 standard
0.173165 standard
0.193705 standard
0.227622 standard
0.380733 standard
0.183346 standard
0.480856 standard
0.343136 standard
0.423937 standard
0.422888 standard
1.0 standard
0.422989 standard
0.423358 standard
0.0824187 standard
0.178034 standard
0.190124 standard
0.227642 standard
0.38684 standard
0.183333 standard
0.474248 standard
0.349165 standard
0.42344 standard
0.425721 standard
1.0 standard
0.423545 standard
0.423546 standard
0.086941 standard
0.190671 standard
0.18331 standard
0.225348 standard
0.392614 standard
0.190044 standard
0.470224 standard
0.359026 standard
0.42151 standard
0.424266 standard
1.0 standard
0.424284 standard
0.422129 standard
0.0887007 standard
0.195112 standard
0.181076 standard
0.222434 standard
0.392681 standard
0.191877 standard
0.471966 standard
0.363847 standard
0.422138 standard
0.425126 standard
1.0 standard
0.423145 standard
0.422257 standard
0.0903806 standard
0.199036 standard
0.178008 standard
0.227565 standard
0.391689 standard
0.194244 standard
0.468365 standard
0.366115 standard
0.425506 standard
0.423117 standard
1.0 standard
0.423245 standard
0.426435 standard
0.098645 standard
0.215765 standard
0.166166 standard
0.222283 standard
0.409102 standard
0.203613 standard
0.458494 standard
0.381617 standard
0.42313 standard
0.42313 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