4-Chlorocatechol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.03030
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
	Note 1	intensity of 12 is ~.5 expected intensity (relaxation?)

Sample description:

Compound	Type	Concentration
4-Chlorocatechol	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12
10	6.821	8.89	2.966
11	0	6.855	0
12	0	0	6.935

Spectra

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

PPM	Amplitude	Peak Type
6.80692	0.212	standard
6.81237	0.222425	standard
6.82468	0.52915	standard
6.83011	0.589102	standard
6.84846	1.00058	standard
6.8662	0.376634	standard
6.93278	0.773204	standard
6.93825	0.711246	standard
-0.965041	7.125e-06	standard
6.85075	1.0	standard
6.90629	0.522436	standard
-0.833123	3.125e-06	standard
6.67379	0.0195751	standard
6.84649	1.0	standard
6.93319	0.470715	standard
-0.860697	2.125e-06	standard
6.71178	0.0226952	standard
6.84405	1.0	standard
6.93006	0.468691	standard
-0.445007	1.125e-06	standard
6.72493	0.02485	standard
6.84324	1.0	standard
6.92604	0.453055	standard
-0.526737	1.125e-06	standard
6.73544	0.027458	standard
6.76167	0.0297641	standard
6.84328	1.0	standard
6.92369	0.429176	standard
6.78144	0.074868	standard
6.79326	0.074011	standard
6.82588	0.497287	standard
6.84301	1.00003	standard
6.88707	0.13119	standard
6.9302	0.548147	standard
6.94145	0.467426	standard
6.79599	0.131548	standard
6.80453	0.134477	standard
6.82557	0.533639	standard
6.83413	0.661861	standard
6.84593	1.0	standard
6.8753	0.22158	standard
6.93141	0.677801	standard
6.93982	0.603881	standard
6.80288	0.176743	standard
6.80959	0.183863	standard
6.8251	0.534328	standard
6.8318	0.616014	standard
6.84738	1.00024	standard
6.86949	0.306318	standard
6.9322	0.739711	standard
6.93887	0.670713	standard
6.80692	0.212043	standard
6.81237	0.222467	standard
6.82468	0.529129	standard
6.83011	0.589065	standard
6.84846	1.00058	standard
6.8662	0.376736	standard
6.93278	0.773221	standard
6.93825	0.711277	standard
6.80939	0.243536	standard
6.81407	0.256558	standard
6.82426	0.530865	standard
6.82893	0.578603	standard
6.84931	1.0	standard
6.86407	0.443028	standard
6.93316	0.80663	standard
6.93782	0.75286	standard
6.81116	0.270313	standard
6.81526	0.285256	standard
6.82385	0.532892	standard
6.82794	0.571944	standard
6.84995	1.00126	standard
6.86264	0.495292	standard
6.93345	0.829932	standard
6.93749	0.784853	standard
6.81196	0.284226	standard
6.81565	0.299335	standard
6.82375	0.535327	standard
6.82755	0.570985	standard
6.85025	1.00144	standard
6.86214	0.518068	standard
6.9336	0.845701	standard
6.93734	0.796492	standard
6.81255	0.295188	standard
6.81605	0.310821	standard
6.82365	0.538529	standard
6.82715	0.571141	standard
6.85055	1.00163	standard
6.86165	0.5392	standard
6.9337	0.856757	standard
6.93719	0.813172	standard
6.81353	0.315788	standard
6.81665	0.332121	standard
6.82335	0.539054	standard
6.82656	0.566788	standard
6.85094	1.00206	standard
6.86081	0.577933	standard
6.93389	0.873862	standard
6.93705	0.835674	standard
6.81393	0.323826	standard
6.81695	0.340686	standard
6.82325	0.541332	standard
6.82627	0.566901	standard
6.85114	1.0023	standard
6.86051	0.594783	standard
6.93394	0.883595	standard
6.93696	0.845123	standard
6.81432	0.331482	standard
6.81715	0.3482	standard
6.82314	0.538142	standard
6.82607	0.561789	standard
6.85129	1.0	standard
6.86021	0.607215	standard
6.93404	0.889165	standard
6.93686	0.852516	standard
6.81491	0.345282	standard
6.81755	0.362552	standard
6.82294	0.540971	standard
6.82558	0.56129	standard
6.85159	1.0	standard
6.85972	0.634765	standard
6.93413	0.899781	standard
6.93676	0.865665	standard
6.8159	0.379055	standard
6.81804	0.382729	standard
6.82274	0.547057	standard
6.82488	0.562867	standard
6.85208	1.0	standard
6.85892	0.680652	standard
6.93433	0.914888	standard
6.93657	0.898812	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Chlorocatechol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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