5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01575
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	18	19	20	21	22	23
18	7.223	0	8.36	0	2.275	0
19	0	6.81	0	8.43	0	2.369
20	0	0	6.943	0	0	0
21	0	0	0	6.66	0	0
22	0	0	0	0	7.067	0
23	0	0	0	0	0	7.485

Spectra

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

PPM	Amplitude	Peak Type
6.65153	0.799362	standard
6.66839	1.0	standard
6.79981	0.513471	standard
6.80447	0.512917	standard
6.81667	0.410527	standard
6.82133	0.410836	standard
6.9349	0.846832	standard
6.95157	0.953551	standard
7.06494	0.896809	standard
7.0694	0.947669	standard
7.21312	0.503713	standard
7.21758	0.476768	standard
7.22979	0.447087	standard
7.23434	0.423014	standard
7.48222	0.918915	standard
7.48697	0.918914	standard
-0.89452	6.125e-06	standard
6.50556	0.101567	standard
6.70663	0.943258	standard
6.71589	1.0	standard
6.73445	0.844475	standard
6.78216	0.747092	standard
6.94707	0.0788914	standard
7.01371	0.948124	standard
7.04074	0.542779	standard
7.08444	0.925943	standard
7.13556	0.857353	standard
7.18716	0.328776	standard
7.33933	0.181558	standard
7.39104	0.141183	standard
7.45825	0.543417	standard
7.46724	0.546028	standard
7.50427	0.488475	standard
7.5131	0.468172	standard
-0.908306	3.125e-06	standard
6.56319	0.187147	standard
6.70238	1.0	standard
6.75043	0.63507	standard
6.7844	0.634709	standard
6.85809	0.373218	standard
6.89064	0.111883	standard
6.92488	0.16119	standard
6.99588	0.946302	standard
7.04776	0.536304	standard
7.08246	0.858681	standard
7.1554	0.681152	standard
7.19134	0.378976	standard
7.29288	0.237928	standard
7.32883	0.177392	standard
7.46816	0.635421	standard
7.50208	0.57616	standard
-0.969009	2.125e-06	standard
6.5911	0.268563	standard
6.69622	1.00004	standard
6.76055	0.565332	standard
6.78739	0.570234	standard
6.86615	0.168227	standard
6.88222	0.474346	standard
6.89173	0.256694	standard
6.98587	0.904871	standard
7.05235	0.573956	standard
7.07962	0.819587	standard
7.1686	0.581085	standard
7.19613	0.38229	standard
7.27225	0.26431	standard
7.29978	0.204995	standard
7.47152	0.67459	standard
7.49834	0.624527	standard
-0.465638	1.125e-06	standard
6.60019	0.3063	standard
6.69371	1.00003	standard
6.76442	0.549565	standard
6.78868	0.55513	standard
6.85808	0.160119	standard
6.88958	0.517241	standard
6.98213	0.898317	standard
7.05402	0.595836	standard
7.07844	0.817245	standard
7.17346	0.556931	standard
7.19812	0.386463	standard
7.2658	0.276872	standard
7.29046	0.21878	standard
7.47276	0.692082	standard
7.49701	0.645564	standard
-0.569089	1.125e-06	standard
6.60724	0.339515	standard
6.69144	1.00008	standard
6.76779	0.535641	standard
6.78998	0.541629	standard
6.85211	0.17186	standard
6.87423	0.219091	standard
6.89576	0.501872	standard
6.9789	0.887466	standard
7.05533	0.611215	standard
7.07747	0.809072	standard
7.17762	0.537315	standard
7.19991	0.38861	standard
7.26084	0.287021	standard
7.28313	0.230521	standard
7.47375	0.708245	standard
7.49588	0.661282	standard
6.63645	0.574924	standard
6.6786	1.0	standard
6.78613	0.518519	standard
6.79772	0.511237	standard
6.82828	0.293832	standard
6.83987	0.30059	standard
6.92107	0.676277	standard
6.96282	0.907166	standard
7.06132	0.755205	standard
7.07262	0.865954	standard
7.19865	0.499778	standard
7.20994	0.431543	standard
7.2404	0.368254	standard
7.25169	0.325323	standard
7.47885	0.805026	standard
7.49044	0.805016	standard
6.64508	0.691907	standard
6.6732	1.00158	standard
6.79347	0.516165	standard
6.80129	0.513144	standard
6.82154	0.35437	standard
6.82936	0.35702	standard
6.92885	0.765583	standard
6.95672	0.932056	standard
7.06335	0.829178	standard
7.07088	0.908867	standard
7.20648	0.501014	standard
7.21411	0.455501	standard
7.23435	0.410341	standard
7.24188	0.375949	standard
7.48073	0.866359	standard
7.48851	0.864953	standard
6.64915	0.760538	standard
6.67022	1.00277	standard
6.79733	0.516328	standard
6.80328	0.514954	standard
6.81846	0.39024	standard
6.82431	0.391328	standard
6.93262	0.818561	standard
6.95355	0.94921	standard
7.06434	0.873744	standard
7.06999	0.936125	standard
7.21054	0.504215	standard
7.21629	0.470132	standard
7.23147	0.434838	standard
7.23712	0.406381	standard
7.48167	0.899713	standard
7.48757	0.902332	standard
6.65153	0.799418	standard
6.66839	1.0	standard
6.79981	0.513462	standard
6.80447	0.512909	standard
6.81667	0.410549	standard
6.82133	0.410858	standard
6.9349	0.846875	standard
6.95157	0.953564	standard
7.06494	0.896831	standard
7.0694	0.947677	standard
7.21312	0.503707	standard
7.21758	0.47677	standard
7.22979	0.447099	standard
7.23434	0.423032	standard
7.48222	0.918932	standard
7.48697	0.918931	standard
6.65311	0.829701	standard
6.6671	1.0	standard
6.8015	0.513335	standard
6.80536	0.513268	standard
6.81548	0.425863	standard
6.81945	0.425697	standard
6.93639	0.869958	standard
6.95028	0.960457	standard
7.06529	0.908743	standard
7.0691	0.957996	standard
7.21481	0.504687	standard
7.21857	0.482399	standard
7.22869	0.457652	standard
7.23246	0.436713	standard
7.48261	0.934394	standard
7.48657	0.934393	standard
6.65421	0.852062	standard
6.66621	1.0	standard
6.80269	0.512797	standard
6.80606	0.513058	standard
6.81469	0.437608	standard
6.81806	0.43716	standard
6.93738	0.887002	standard
6.94933	0.956269	standard
7.06553	0.933342	standard
7.0688	0.957374	standard
7.216	0.505411	standard
7.21927	0.486443	standard
7.2279	0.456055	standard
7.23117	0.450698	standard
7.48291	0.946193	standard
7.48628	0.946193	standard
6.6546	0.861184	standard
6.66581	1.0	standard
6.80309	0.512531	standard
6.80626	0.512883	standard
6.81439	0.442104	standard
6.81756	0.441581	standard
6.93778	0.893905	standard
6.94899	0.967441	standard
7.06563	0.942835	standard
7.0687	0.96121	standard
7.21649	0.506469	standard
7.21947	0.488822	standard
7.2276	0.459598	standard
7.23067	0.458614	standard
7.48301	0.950488	standard
7.48618	0.950488	standard
6.655	0.869247	standard
6.66551	1.0	standard
6.80358	0.51251	standard
6.80655	0.512985	standard
6.8141	0.446324	standard
6.81707	0.445684	standard
6.93818	0.899979	standard
6.94859	0.969401	standard
7.06573	0.956145	standard
7.0686	0.956144	standard
7.21689	0.497395	standard
7.21976	0.498352	standard
7.22731	0.462904	standard
7.23018	0.461863	standard
7.48311	0.95461	standard
7.48608	0.95461	standard
6.65559	0.882868	standard
6.66492	1.0	standard
6.80428	0.513037	standard
6.80685	0.51362	standard
6.8136	0.453078	standard
6.81627	0.452314	standard
6.93877	0.910372	standard
6.94809	0.972548	standard
7.06593	0.964543	standard
7.06841	0.964542	standard
7.21759	0.498797	standard
7.22016	0.499797	standard
7.22691	0.468928	standard
7.22938	0.467892	standard
7.48331	0.962674	standard
7.48588	0.962674	standard
6.65589	0.888669	standard
6.66472	1.0	standard
6.80457	0.512659	standard
6.80705	0.513322	standard
6.8134	0.455773	standard
6.81598	0.454929	standard
6.93907	0.914855	standard
6.9478	0.973944	standard
7.06603	0.966873	standard
7.06841	0.966873	standard
7.21788	0.500105	standard
7.22026	0.501079	standard
7.22671	0.470876	standard
7.22909	0.469834	standard
7.4834	0.964978	standard
7.48588	0.964978	standard
6.65609	0.893919	standard
6.66452	1.0	standard
6.80487	0.512401	standard
6.80725	0.513118	standard
6.8133	0.459033	standard
6.81568	0.458182	standard
6.93927	0.918875	standard
6.9476	0.975172	standard
7.06603	0.969166	standard
7.06831	0.969166	standard
7.21818	0.500544	standard
7.22046	0.50157	standard
7.22651	0.472811	standard
7.22879	0.471715	standard
7.4834	0.967225	standard
7.48578	0.967225	standard
6.65649	0.903072	standard
6.66412	1.0	standard
6.80527	0.512159	standard
6.80745	0.512946	standard
6.813	0.464503	standard
6.81508	0.463643	standard
6.93966	0.925885	standard
6.9472	0.977318	standard
7.06613	0.973631	standard
7.06821	0.973631	standard
7.21868	0.501538	standard
7.22076	0.502616	standard
7.22621	0.476349	standard
7.22829	0.475205	standard
7.4835	0.971531	standard
7.48568	0.971531	standard
6.65708	0.91733	standard
6.66363	1.0	standard
6.80606	0.512953	standard
6.80784	0.513846	standard
6.81251	0.47165	standard
6.81429	0.470653	standard
6.94026	0.936803	standard
6.94671	0.980662	standard
7.06633	0.980371	standard
7.06811	0.980371	standard
7.21937	0.502928	standard
7.22115	0.504024	standard
7.22582	0.481636	standard
7.2276	0.480486	standard
7.4837	0.980355	standard
7.48548	0.980355	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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