Esculetin

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01917
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
	Note 1	None

Sample description:

Compound	Type	Concentration
Esculetin	Solute	100mM
DMSO	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	17	16
14	7.877	9.497	0	0.5
15	0	6.177	0	0
17	0	0	6.987	0.1
16	0	0	0	6.749

Spectra

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

PPM	Amplitude	Peak Type
6.1672	0.510779	standard
6.18614	0.510779	standard
6.74864	0.690916	standard
6.74922	0.690916	standard
6.98727	1.0	standard
7.86722	0.348209	standard
7.86789	0.348257	standard
7.88626	0.348256	standard
7.88693	0.348209	standard
-0.951849	3.125e-06	standard
6.04976	0.439909	standard
6.28717	0.58085	standard
6.74507	0.690856	standard
6.7527	0.690587	standard
6.98732	1.00003	standard
7.76237	0.396032	standard
7.77089	0.395933	standard
7.99968	0.299032	standard
8.00839	0.299113	standard
-0.511264	1.125e-06	standard
6.0939	0.463772	standard
6.2522	0.558303	standard
6.74639	0.692178	standard
6.75142	0.691697	standard
6.98732	1.00006	standard
7.79869	0.379449	standard
7.80449	0.37943	standard
7.95699	0.315287	standard
7.96279	0.315295	standard
-0.81279	1.125e-06	standard
6.11533	0.476018	standard
6.23395	0.547105	standard
6.747	0.68934	standard
6.75086	0.68935	standard
6.98732	1.00012	standard
7.81762	0.371857	standard
7.82197	0.371869	standard
7.93639	0.325804	standard
7.94055	0.325786	standard
-0.959586	1.125e-06	standard
6.12227	0.479026	standard
6.2278	0.542121	standard
6.74723	0.687623	standard
6.75062	0.68763	standard
6.98732	1.00015	standard
7.82396	0.368475	standard
7.82783	0.368496	standard
7.92949	0.325672	standard
7.93336	0.325644	standard
6.12792	0.482306	standard
6.22284	0.539126	standard
6.74741	0.690901	standard
6.75045	0.690907	standard
6.98727	1.0	standard
7.82915	0.367667	standard
7.83255	0.367691	standard
7.92417	0.328995	standard
7.92757	0.328965	standard
6.15262	0.496907	standard
6.20013	0.52537	standard
6.74817	0.691359	standard
6.74968	0.69136	standard
6.98732	1.00072	standard
7.85277	0.358299	standard
7.85446	0.358341	standard
7.90028	0.338955	standard
7.90197	0.33891	standard
6.16075	0.509707	standard
6.19239	0.509708	standard
6.74838	0.684202	standard
6.74948	0.684202	standard
6.98732	1.00165	standard
7.86076	0.344815	standard
7.86195	0.344867	standard
7.8924	0.344867	standard
7.89359	0.344815	standard
6.16472	0.516659	standard
6.18853	0.51666	standard
6.74856	0.702358	standard
6.7493	0.695299	standard
6.98732	1.00273	standard
7.86476	0.346658	standard
7.86569	0.346713	standard
7.88861	0.358695	standard
7.88934	0.358651	standard
6.1672	0.510785	standard
6.18614	0.510785	standard
6.74864	0.690819	standard
6.74922	0.690819	standard
6.98727	1.0	standard
7.86722	0.348165	standard
7.86789	0.348213	standard
7.88626	0.348213	standard
7.88693	0.348165	standard
6.16879	0.507852	standard
6.18456	0.507852	standard
6.74876	0.699095	standard
6.7491	0.699095	standard
6.98732	1.00661	standard
7.86889	0.352098	standard
7.86939	0.35214	standard
7.88476	0.35214	standard
7.88525	0.352098	standard
6.16988	0.510386	standard
6.18347	0.510386	standard
6.74873	0.698379	standard
6.74913	0.698379	standard
6.98732	1.00871	standard
7.87006	0.351415	standard
7.8705	0.351459	standard
7.88365	0.351459	standard
7.88409	0.351415	standard
6.17037	0.511801	standard
6.18297	0.511801	standard
6.74869	0.678444	standard
6.74917	0.678444	standard
6.98732	1.00982	standard
7.87059	0.365049	standard
7.87087	0.36508	standard
7.88313	0.342143	standard
7.88362	0.342089	standard
6.17077	0.513296	standard
6.18257	0.513296	standard
6.7488	0.670887	standard
6.74916	0.686937	standard
6.98732	1.01098	standard
7.87095	0.356639	standard
7.87129	0.356679	standard
7.88285	0.356679	standard
7.8832	0.356639	standard
6.17137	0.516524	standard
6.18198	0.516524	standard
6.74887	0.735798	standard
6.74899	0.735798	standard
6.98732	1.01337	standard
7.87166	0.369879	standard
7.87188	0.369907	standard
7.88212	0.340828	standard
7.88254	0.340771	standard
6.17166	0.518277	standard
6.18168	0.518277	standard
6.74884	0.717367	standard
6.74902	0.717367	standard
6.98732	1.01461	standard
7.87194	0.36169	standard
7.87219	0.361726	standard
7.8818	0.334491	standard
7.88226	0.334425	standard
6.17196	0.520104	standard
6.18148	0.520104	standard
6.74879	0.70083	standard
6.74906	0.70083	standard
6.98732	1.01585	standard
7.87212	0.354274	standard
7.87241	0.354317	standard
7.88164	0.354317	standard
7.88193	0.354274	standard
6.17236	0.524	standard
6.18099	0.524	standard
6.74876	0.680675	standard
6.7491	0.680675	standard
6.98732	1.01838	standard
7.87265	0.379538	standard
7.87277	0.379557	standard
7.88121	0.34198	standard
7.88157	0.341922	standard
6.17305	0.532655	standard
6.18039	0.532655	standard
6.749	0.760311	standard
6.98732	1.02348	standard
7.87328	0.354356	standard
7.87352	0.354404	standard
7.88069	0.409382	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Esculetin

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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