5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00701
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol	solute	100mM
DMSO	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	18	19	20	21	22	23	24	25	26
18	6.93	16.32	0	0	0	0	0	0	0
19	0	6.821	0	0	0	0	0	0	0
20	0	0	7.397	1.557	8.347	0	0	0	0
21	0	0	0	7.397	0	8.347	0	0	0
22	0	0	0	0	6.754	1.5	0	0	0
23	0	0	0	0	0	6.754	0	0	0
24	0	0	0	0	0	0	6.384	0.669	2.176
25	0	0	0	0	0	0	0	6.384	1.507
26	0	0	0	0	0	0	0	0	6.116

Spectra

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

PPM	Amplitude	Peak Type
6.11602	0.472936	standard
6.38308	1.00013	standard
6.38575	0.998883	standard
6.74578	0.660238	standard
6.7623	0.671053	standard
6.80189	0.277791	standard
6.83453	0.489783	standard
6.91626	0.488689	standard
6.94899	0.27373	standard
7.38897	0.670635	standard
7.40541	0.661919	standard
-0.983589	2.0125e-05	standard
6.116	0.254567	standard
6.36749	0.580422	standard
6.63419	0.271735	standard
6.86975	1.0	standard
7.30932	0.458959	standard
7.51698	0.24902	standard
-0.958495	1.3125e-05	standard
6.11567	0.375959	standard
6.37302	0.83649	standard
6.67798	0.438744	standard
6.81752	0.759774	standard
6.87038	1.0	standard
7.15862	0.0430171	standard
7.33548	0.629051	standard
7.47325	0.421107	standard
-0.953932	9.125e-06	standard
6.11576	0.45543	standard
6.37581	1.0	standard
6.39188	0.926178	standard
6.69836	0.560065	standard
6.80191	0.795893	standard
6.86298	0.90663	standard
6.8873	0.880304	standard
7.09306	0.0578604	standard
7.34963	0.734126	standard
7.4528	0.542206	standard
-0.931913	7.125e-06	standard
6.11572	0.456702	standard
6.3768	1.0	standard
6.3912	0.933867	standard
6.70491	0.576777	standard
6.79686	0.771536	standard
6.86081	0.832675	standard
6.88973	0.811885	standard
7.07195	0.0652662	standard
7.35452	0.727568	standard
7.44621	0.555125	standard
-0.954329	6.125e-06	standard
6.11581	0.458105	standard
6.37763	1.00001	standard
6.39061	0.940972	standard
6.70988	0.600032	standard
6.7928	0.755035	standard
6.85909	0.782183	standard
6.89165	0.765539	standard
7.05522	0.073556	standard
7.3585	0.721995	standard
7.44097	0.565762	standard
-0.992119	2.125e-06	standard
6.11592	0.467885	standard
6.38104	1.0	standard
6.38775	0.973839	standard
6.73287	0.625401	standard
6.77371	0.761797	standard
6.84782	0.612622	standard
6.90296	0.607928	standard
6.98458	0.156929	standard
7.37715	0.697563	standard
7.41834	0.617826	standard
-0.828461	1.125e-06	standard
6.11598	0.469171	standard
6.3822	1.00003	standard
6.38661	0.988519	standard
6.74009	0.64044	standard
6.76761	0.695709	standard
6.78687	0.252689	standard
6.84137	0.550049	standard
6.90941	0.547584	standard
6.96386	0.213486	standard
7.3836	0.684796	standard
7.4111	0.637551	standard
6.11597	0.472182	standard
6.38275	1.00001	standard
6.38612	0.996925	standard
6.7437	0.655581	standard
6.76427	0.681985	standard
6.79653	0.259364	standard
6.8373	0.515299	standard
6.91348	0.513731	standard
6.95434	0.250404	standard
7.38693	0.67856	standard
7.40757	0.652813	standard
6.11602	0.472941	standard
6.38308	1.00013	standard
6.38575	0.998885	standard
6.74578	0.660337	standard
6.76226	0.671669	standard
6.80189	0.277852	standard
6.83453	0.489815	standard
6.91636	0.48873	standard
6.94899	0.273813	standard
7.38897	0.670737	standard
7.40541	0.659344	standard
6.11602	0.47319	standard
6.38329	0.999927	standard
6.38554	1.0001	standard
6.74722	0.664456	standard
6.76092	0.672007	standard
6.80527	0.293407	standard
6.83254	0.473585	standard
6.91834	0.472792	standard
6.94551	0.291089	standard
7.39028	0.670903	standard
7.40397	0.663723	standard
6.11603	0.475612	standard
6.38342	1.00001	standard
6.38541	0.999121	standard
6.7482	0.670596	standard
6.75996	0.672925	standard
6.80765	0.306629	standard
6.83095	0.463543	standard
6.91983	0.462918	standard
6.94313	0.305097	standard
7.39124	0.672157	standard
7.403	0.67005	standard
6.11602	0.473476	standard
6.3835	1.00007	standard
6.38533	0.999261	standard
6.74859	0.66838	standard
6.75957	0.670649	standard
6.80864	0.310635	standard
6.83036	0.457255	standard
6.92042	0.456687	standard
6.94224	0.309342	standard
7.39163	0.669996	standard
7.40261	0.667904	standard
6.11602	0.474407	standard
6.3836	1.00011	standard
6.38524	0.999378	standard
6.74892	0.665073	standard
6.75926	0.665933	standard
6.80943	0.312746	standard
6.82986	0.449463	standard
6.92102	0.448989	standard
6.94135	0.311702	standard
7.39194	0.665374	standard
7.40228	0.664655	standard
6.11602	0.474802	standard
6.38365	1.0001	standard
6.38519	0.999372	standard
6.74951	0.672286	standard
6.75869	0.672669	standard
6.81072	0.323009	standard
6.82887	0.446278	standard
6.92191	0.445874	standard
6.94006	0.322205	standard
7.39253	0.672463	standard
7.40169	0.671992	standard
6.11602	0.463846	standard
6.38376	1.00039	standard
6.38507	0.999769	standard
6.74978	0.661613	standard
6.7584	0.659362	standard
6.81132	0.320307	standard
6.82848	0.434959	standard
6.92231	0.434598	standard
6.93946	0.319617	standard
7.39279	0.660223	standard
7.40143	0.660222	standard
6.11602	0.471662	standard
6.38372	1.00002	standard
6.38512	0.999391	standard
6.74997	0.671473	standard
6.75821	0.675835	standard
6.81181	0.329597	standard
6.82808	0.440888	standard
6.9227	0.440551	standard
6.93897	0.328976	standard
7.39301	0.676727	standard
7.40122	0.671245	standard
6.11602	0.472904	standard
6.3838	1.00012	standard
6.38503	0.999564	standard
6.75037	0.671879	standard
6.75782	0.670577	standard
6.81261	0.332635	standard
6.82748	0.433513	standard
6.9233	0.433231	standard
6.93818	0.332141	standard
7.39338	0.670298	standard
7.40082	0.671651	standard
6.11602	0.471539	standard
6.38393	1.00003	standard
6.38491	0.999599	standard
6.75095	0.66014	standard
6.7573	0.660055	standard
6.8139	0.336301	standard
6.82649	0.420967	standard
6.92429	0.42076	standard
6.93689	0.33597	standard
7.3939	0.659862	standard
7.40024	0.659978	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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