Anthranilic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01526
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
anthranilic acid	Solute	saturated solutionmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	1%

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14
11	6.813	7.344	7.931	1.322
12	0	7.286	1.438	8.23
13	0	0	7.69	0
14	0	0	0	6.851

Spectra

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

PPM	Amplitude	Peak Type
6.79876	0.449127	standard
6.8007	0.478736	standard
6.81317	0.887592	standard
6.82413	0.467104	standard
6.8262	0.507557	standard
6.84306	0.936313	standard
6.84501	0.878717	standard
6.85674	1.0	standard
6.85869	0.923159	standard
7.27213	0.485975	standard
7.27433	0.490614	standard
7.28618	0.85752	standard
7.29801	0.439358	standard
7.30021	0.43471	standard
7.68247	0.906243	standard
7.68466	0.910175	standard
7.69565	0.910183	standard
7.69785	0.906236	standard
-0.975555	2.0125e-05	standard
6.57985	0.132331	standard
6.62468	0.150723	standard
6.70675	0.295639	standard
6.75162	0.486013	standard
6.79532	0.468615	standard
6.93475	0.902251	standard
6.95898	1.0	standard
7.11729	0.425146	standard
7.15938	0.531819	standard
7.2831	0.314906	standard
7.33674	0.271629	standard
7.41531	0.0879642	standard
7.49337	0.135968	standard
7.53751	0.16981	standard
7.58722	0.640177	standard
7.67878	0.144794	standard
7.77554	0.402356	standard
7.81899	0.23026	standard
-0.960776	9.125e-06	standard
6.66303	0.157237	standard
6.68805	0.182773	standard
6.76265	0.402379	standard
6.78753	0.674209	standard
6.91181	0.959803	standard
6.92127	1.00001	standard
7.16433	0.365782	standard
7.18929	0.420032	standard
7.28112	0.324842	standard
7.30893	0.330965	standard
7.35025	0.0980295	standard
7.41912	0.140657	standard
7.44334	0.139539	standard
7.61898	0.594637	standard
7.6664	0.173731	standard
7.74734	0.465176	standard
7.77264	0.264627	standard
-0.969703	5.125e-06	standard
6.70271	0.161164	standard
6.71987	0.18904	standard
6.80306	0.79322	standard
6.8967	1.0	standard
7.1911	0.312148	standard
7.20896	0.34283	standard
7.28242	0.310291	standard
7.29613	0.345624	standard
7.38359	0.14722	standard
7.40125	0.147706	standard
7.6354	0.528516	standard
7.6515	0.33865	standard
7.73395	0.439145	standard
7.74903	0.27127	standard
-0.982597	4.125e-06	standard
6.71555	0.160703	standard
6.73039	0.188309	standard
6.80788	0.835778	standard
6.88992	1.00001	standard
7.20055	0.292036	standard
7.21624	0.317018	standard
7.29329	0.357705	standard
7.37204	0.148565	standard
7.38752	0.149469	standard
7.64096	0.495619	standard
7.65606	0.332671	standard
7.72929	0.418038	standard
-0.893329	3.125e-06	standard
6.7257	0.164529	standard
6.73884	0.192483	standard
6.81073	0.869205	standard
6.88457	1.00002	standard
7.20833	0.284004	standard
7.22232	0.305526	standard
7.2915	0.380612	standard
7.3046	0.233299	standard
7.36298	0.153843	standard
7.37676	0.15501	standard
7.64542	0.474395	standard
7.65998	0.343811	standard
7.72551	0.403859	standard
-0.416441	1.125e-06	standard
6.77028	0.328823	standard
6.77636	0.372874	standard
6.8141	0.823139	standard
6.82643	0.863733	standard
6.83252	0.685125	standard
6.84613	0.423227	standard
6.85208	0.607874	standard
6.86789	1.0001	standard
6.87369	0.725701	standard
7.24544	0.438595	standard
7.25215	0.449708	standard
7.28748	0.707978	standard
7.32317	0.324621	standard
7.32988	0.319384	standard
7.66755	0.775247	standard
7.67441	0.759657	standard
7.7069	0.719332	standard
7.71347	0.711779	standard
-0.998963	1.125e-06	standard
6.78461	0.303947	standard
6.78863	0.336645	standard
6.81342	0.661168	standard
6.835	1.00007	standard
6.83906	0.995911	standard
6.86236	0.790894	standard
6.86628	0.660977	standard
7.25853	0.371967	standard
7.26304	0.376027	standard
7.28666	0.62428	standard
7.31039	0.301679	standard
7.3149	0.297717	standard
7.67497	0.678068	standard
7.67941	0.680635	standard
7.70124	0.643385	standard
7.70569	0.638942	standard
6.79168	0.411028	standard
6.79472	0.448273	standard
6.81334	0.867771	standard
6.82982	0.489531	standard
6.8329	0.598325	standard
6.83896	0.943682	standard
6.84195	0.838705	standard
6.85955	1.00026	standard
6.86252	0.879721	standard
7.26534	0.481544	standard
7.26863	0.486401	standard
7.28635	0.824646	standard
7.30421	0.412184	standard
7.3075	0.407389	standard
7.67869	0.889288	standard
7.68204	0.894217	standard
7.69848	0.859304	standard
7.70177	0.854961	standard
6.7959	0.437903	standard
6.79831	0.471497	standard
6.81313	0.873195	standard
6.82646	0.469383	standard
6.82887	0.523603	standard
6.84138	0.927971	standard
6.84379	0.856879	standard
6.85784	1.00004	standard
6.86025	0.905081	standard
7.26937	0.485685	standard
7.27203	0.490347	standard
7.28628	0.844461	standard
7.30051	0.429537	standard
7.30317	0.424869	standard
7.68095	0.895001	standard
7.6836	0.898934	standard
7.69676	0.899847	standard
7.69942	0.895879	standard
6.79876	0.449124	standard
6.8007	0.478733	standard
6.81317	0.887631	standard
6.82413	0.467105	standard
6.8262	0.507562	standard
6.84306	0.936301	standard
6.84501	0.878706	standard
6.85674	1.0	standard
6.85869	0.923155	standard
7.27213	0.485976	standard
7.27433	0.490615	standard
7.28618	0.857555	standard
7.29801	0.439351	standard
7.30021	0.434701	standard
7.68247	0.906228	standard
7.68466	0.910162	standard
7.69565	0.910169	standard
7.69785	0.906222	standard
6.80072	0.456647	standard
6.8024	0.483839	standard
6.81205	0.857841	standard
6.81303	0.894701	standard
6.82254	0.478186	standard
6.82422	0.510053	standard
6.84414	0.944176	standard
6.84582	0.894245	standard
6.85594	1.0001	standard
6.85762	0.934003	standard
7.27411	0.492379	standard
7.27592	0.496862	standard
7.28613	0.85764	standard
7.29631	0.446082	standard
7.29824	0.441347	standard
7.68354	0.912914	standard
7.68547	0.917021	standard
7.69484	0.917025	standard
7.69677	0.91291	standard
6.8015	0.451972	standard
6.8031	0.477978	standard
6.81299	0.875922	standard
6.82195	0.481119	standard
6.82342	0.509003	standard
6.84463	0.932286	standard
6.84623	0.885809	standard
6.85565	1.00004	standard
6.85712	0.940888	standard
7.2749	0.484562	standard
7.27662	0.489119	standard
7.28613	0.835549	standard
7.29562	0.447767	standard
7.29735	0.4432	standard
7.68393	0.900834	standard
7.68578	0.904995	standard
7.69455	0.917512	standard
7.69628	0.913602	standard
6.80219	0.462956	standard
6.80371	0.488238	standard
6.81207	0.847144	standard
6.81305	0.879303	standard
6.82133	0.464587	standard
6.82284	0.4908	standard
6.84502	0.934836	standard
6.84654	0.890505	standard
6.85534	1.00015	standard
6.85673	0.944921	standard
7.27558	0.475612	standard
7.27723	0.480184	standard
7.28609	0.863027	standard
7.29502	0.458424	standard
7.29666	0.454008	standard
7.68432	0.909242	standard
7.68602	0.910808	standard
7.69424	0.919792	standard
7.69589	0.91591	standard
6.80337	0.475157	standard
6.8047	0.498844	standard
6.81222	0.897924	standard
6.81282	0.903796	standard
6.82032	0.477355	standard
6.82166	0.499853	standard
6.84571	0.956694	standard
6.84704	0.916827	standard
6.85483	1.0011	standard
6.85616	0.949158	standard
7.27667	0.484695	standard
7.27813	0.489276	standard
7.2861	0.844799	standard
7.29402	0.469808	standard
7.29548	0.465246	standard
7.68501	0.936036	standard
7.68647	0.939961	standard
7.69384	0.939968	standard
7.6953	0.936036	standard
6.80386	0.478776	standard
6.8051	0.501441	standard
6.81221	0.881473	standard
6.8129	0.906078	standard
6.81993	0.480852	standard
6.82116	0.501662	standard
6.846	0.965674	standard
6.84724	0.93959	standard
6.85463	1.00136	standard
6.85586	0.941299	standard
7.27716	0.486358	standard
7.27852	0.490805	standard
7.28608	0.89604	standard
7.29351	0.473986	standard
7.29499	0.468822	standard
7.68531	0.940582	standard
7.68667	0.94451	standard
7.69364	0.944427	standard
7.695	0.940495	standard
6.80436	0.498606	standard
6.8055	0.520761	standard
6.81285	0.944594	standard
6.81963	0.500955	standard
6.82077	0.520613	standard
6.84619	0.998049	standard
6.84745	0.959604	standard
6.85442	1.00259	standard
6.85568	0.953832	standard
7.27766	0.495337	standard
7.27892	0.499921	standard
7.28607	0.936869	standard
7.29322	0.499924	standard
7.29449	0.495339	standard
7.6855	0.957981	standard
7.68688	0.962926	standard
7.69344	0.980547	standard
7.69471	0.976508	standard
6.80503	0.477649	standard
6.80621	0.500084	standard
6.81227	0.903445	standard
6.81291	0.926545	standard
6.81892	0.492551	standard
6.81998	0.509489	standard
6.84669	0.998241	standard
6.84775	0.965157	standard
6.85413	1.00232	standard
6.85518	0.960187	standard
7.27834	0.485166	standard
7.27953	0.48971	standard
7.28607	0.905825	standard
7.29252	0.490569	standard
7.2937	0.48545	standard
7.6859	0.956562	standard
7.68708	0.960532	standard
7.69313	0.960538	standard
7.69432	0.956567	standard
6.80622	0.506098	standard
6.8071	0.524746	standard
6.81268	0.956676	standard
6.81802	0.5091	standard
6.8189	0.522767	standard
6.84726	1.00019	standard
6.84827	0.970633	standard
6.85361	1.00456	standard
6.85461	0.965647	standard
7.27952	0.498954	standard
7.28052	0.503726	standard
7.28602	0.93668	standard
7.29152	0.503727	standard
7.29252	0.498954	standard
7.68658	0.983656	standard
7.68758	0.987879	standard
7.69263	0.976753	standard
7.69368	0.964577	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Anthranilic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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