2-Amino-6-fluorobenzoic acid

Simulation outputs:

InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)

Parameter

Value

Field strength

600.01(MHz)

RMSD of the fit

0.04750

Temperature

298 K

7.4

InChI

InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)

Note 1

None

Additional coupling constants

Spin	Coupling constant
12	1.088
13	14.978
14	1.268

Sample description:

Compound	Type	Concentration
2-Amino-6-fluorobenzoic 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

	12	13	14
12	6.545	8.432	9.274
13	0	7.15	1.5
14	0	0	6.635

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
6.52965	0.429404	standard
6.5443	0.955588	standard
6.55893	0.599107	standard
6.62813	1.00003	standard
6.64357	0.720414	standard
7.12933	0.469507	standard
7.13132	0.473269	standard
7.1433	0.483955	standard
7.1453	0.484158	standard
7.15425	0.482225	standard
7.15626	0.475645	standard
7.16826	0.462564	standard
7.17025	0.458847	standard
6.00359	0.00439113	standard
6.2522	0.052275	standard
6.34271	0.0182611	standard
6.49923	0.476108	standard
6.53844	0.501823	standard
6.56134	0.503346	standard
6.63829	1.0	standard
6.76316	0.13907	standard
6.85354	0.252997	standard
6.95429	0.191571	standard
7.01289	0.199705	standard
7.10469	0.162831	standard
7.23138	0.184325	standard
7.33054	0.143607	standard
7.38357	0.146373	standard
7.48183	0.121224	standard
7.61845	0.0169571	standard
6.19056	0.00442712	standard
6.35714	0.072704	standard
6.51262	0.44745	standard
6.62457	1.0	standard
6.72091	0.126829	standard
6.74154	0.13698	standard
6.84563	0.042505	standard
6.9509	0.212712	standard
7.00632	0.190997	standard
7.0618	0.209175	standard
7.11587	0.183136	standard
7.20033	0.1973	standard
7.25672	0.16448	standard
7.30999	0.1666	standard
7.366	0.152225	standard
7.47046	0.0165861	standard
6.28369	0.00451313	standard
6.40822	0.0926	standard
6.52761	0.439765	standard
6.61756	1.0	standard
6.70883	0.149998	standard
6.90817	0.0242771	standard
6.999	0.225946	standard
7.03545	0.208842	standard
7.08683	0.230498	standard
7.12271	0.205919	standard
7.1861	0.215038	standard
7.22263	0.191617	standard
7.27348	0.188803	standard
7.30995	0.180726	standard
7.40033	0.0147663	standard
6.31444	0.00465312	standard
6.42499	0.104184	standard
6.53025	0.441084	standard
6.6039	0.955259	standard
6.61439	1.00001	standard
6.69076	0.157248	standard
6.69904	0.15371	standard
6.82396	0.00915313	standard
6.9288	0.0211333	standard
7.01534	0.236557	standard
7.0458	0.222283	standard
7.09485	0.244563	standard
7.12519	0.220472	standard
7.18163	0.227314	standard
7.21225	0.208769	standard
7.26116	0.202574	standard
7.2916	0.19543	standard
7.37782	0.0138173	standard
6.33914	0.00478213	standard
6.43837	0.115138	standard
6.53173	0.443225	standard
6.60279	1.0	standard
6.68297	0.162594	standard
6.69342	0.159125	standard
6.94482	0.018497	standard
7.0285	0.245432	standard
7.05438	0.234484	standard
7.10134	0.2508	standard
7.12715	0.233513	standard
7.17818	0.238462	standard
7.20425	0.220038	standard
7.25121	0.215148	standard
7.27692	0.208606	standard
7.36036	0.0127143	standard
6.448	0.007986	standard
6.49577	0.271093	standard
6.53951	0.747304	standard
6.58278	0.70211	standard
6.61818	1.0	standard
6.6633	0.391134	standard
7.0887	0.419378	standard
7.09735	0.420733	standard
7.12876	0.430859	standard
7.13738	0.427098	standard
7.16348	0.421596	standard
7.17221	0.408623	standard
7.20361	0.400444	standard
7.21225	0.39313	standard
6.48286	0.00902613	standard
6.51326	0.334465	standard
6.54233	0.838626	standard
6.57137	0.639243	standard
6.597	0.0583463	standard
6.62245	1.00001	standard
6.65312	0.529899	standard
7.10897	0.442247	standard
7.11385	0.447374	standard
7.13644	0.458289	standard
7.14117	0.45599	standard
7.15881	0.449512	standard
7.16375	0.44108	standard
7.18634	0.430404	standard
7.19109	0.425133	standard
6.49966	0.00989304	standard
6.5216	0.375879	standard
6.54349	0.887871	standard
6.5653	0.615445	standard
6.62513	1.00002	standard
6.64825	0.61416	standard
7.11924	0.45847	standard
7.12239	0.462699	standard
7.13993	0.468426	standard
7.14323	0.466903	standard
7.15662	0.467894	standard
7.1598	0.460653	standard
7.17736	0.443441	standard
7.18066	0.438976	standard
6.50961	0.010734	standard
6.52651	0.407444	standard
6.54403	0.928241	standard
6.56151	0.606327	standard
6.62695	1.00005	standard
6.64545	0.675715	standard
7.12528	0.46312	standard
7.1278	0.467238	standard
7.14193	0.477417	standard
7.14445	0.476983	standard
7.15519	0.474412	standard
7.15773	0.467498	standard
7.17188	0.454652	standard
7.1744	0.450555	standard
6.52965	0.4294	standard
6.5443	0.955581	standard
6.55893	0.599104	standard
6.62813	1.00003	standard
6.64357	0.72041	standard
7.12933	0.469507	standard
7.13132	0.473268	standard
7.1433	0.483955	standard
7.1453	0.484157	standard
7.15425	0.482222	standard
7.15626	0.475643	standard
7.16826	0.462564	standard
7.17025	0.458847	standard
6.53197	0.44995	standard
6.54449	0.969656	standard
6.55706	0.594413	standard
6.62912	1.00002	standard
6.64229	0.754924	standard
7.13228	0.470717	standard
7.13394	0.476417	standard
7.14426	0.483496	standard
7.14593	0.48505	standard
7.15365	0.489467	standard
7.15532	0.488104	standard
7.16564	0.47167	standard
7.1673	0.466109	standard
6.53287	0.463497	standard
6.54458	1.00014	standard
6.55623	0.59641	standard
6.62947	0.993278	standard
6.64184	0.762972	standard
7.13348	0.481585	standard
7.13494	0.48483	standard
7.14469	0.496978	standard
7.14615	0.500471	standard
7.15343	0.500469	standard
7.15489	0.496973	standard
7.16464	0.484831	standard
7.1661	0.481582	standard
6.53366	0.469022	standard
6.54468	1.00017	standard
6.55554	0.594573	standard
6.62981	0.984732	standard
6.64135	0.782329	standard
7.13448	0.479299	standard
7.13589	0.482586	standard
7.14499	0.49475	standard
7.1464	0.498319	standard
7.15317	0.498317	standard
7.15459	0.494745	standard
7.16369	0.482587	standard
7.1651	0.479297	standard
6.53494	0.475725	standard
6.54472	1.00015	standard
6.55446	0.587272	standard
6.63036	0.98883	standard
6.64066	0.793279	standard
7.13618	0.47559	standard
7.13745	0.478927	standard
7.1455	0.49092	standard
7.14678	0.494438	standard
7.1528	0.494437	standard
7.15408	0.490917	standard
7.16213	0.478928	standard
7.1634	0.475589	standard
6.53544	0.475997	standard
6.54477	1.0004	standard
6.55397	0.581591	standard
6.6306	0.981451	standard
6.64036	0.780378	standard
7.13691	0.473327	standard
7.13809	0.476785	standard
7.14573	0.488516	standard
7.14693	0.492127	standard
7.15265	0.492125	standard
7.15385	0.488514	standard
7.16149	0.476785	standard
7.16267	0.473326	standard
6.53593	0.480466	standard
6.54477	1.00047	standard
6.55358	0.580897	standard
6.63085	0.985002	standard
6.64006	0.807643	standard
7.1375	0.476505	standard
7.13859	0.479854	standard
7.14592	0.491826	standard
7.14702	0.495517	standard
7.15246	0.495517	standard
7.15356	0.491824	standard
7.16089	0.479854	standard
7.16198	0.476504	standard
6.5381	0.491376	standard
6.54486	1.00113	standard
6.5516	0.568732	standard
6.63179	0.95239	standard
6.63893	0.817735	standard
7.1404	0.480646	standard
7.14113	0.483445	standard
7.1468	0.479619	standard
7.14772	0.48346	standard
7.1519	0.498996	standard
7.15264	0.495838	standard
7.15831	0.467833	standard
7.15923	0.464417	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Amino-6-fluorobenzoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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