5-(4-Fluorophenyl)cyclohexane-1,3-dione

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.07457
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
	Note 1	24,25 missing (exchage?)
	Note 2	Non-hydrogen additional coupling;
	Note 3	spin name(s):"16,17", coupling of "5.546820" with "19F"
	Note 4	spin name(s):"18,19", coupling of "8.168067" with "19F"

Sample description:

Compound	Type	Concentration
5-(4-Fluorophenyl)cyclohexane-1,3-dione	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	16	17	18	19	20	21	22	23	24	25	26
16	7.364	1.5	9.598	0	0	0	0	0	0	0	0
17	0	7.364	0	9.598	0	0	0	0	0	0	0
18	0	0	7.114	1.5	0	0	0	0	0	0	0
19	0	0	0	7.114	0	0	0	0	0	0	0
20	0	0	0	0	2.49	-16.706	0	0	0	0	4.994
21	0	0	0	0	0	2.56	0	0	0	0	11.511
22	0	0	0	0	0	0	2.49	-16.706	0	0	4.994
23	0	0	0	0	0	0	0	2.56	0	0	11.511
24	0	0	0	0	0	0	0	0	3.345	14.99	0
25	0	0	0	0	0	0	0	0	0	3.363	0
26	0	0	0	0	0	0	0	0	0	0	3.4

Spectra

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

PPM	Amplitude	Peak Type
2.46886	0.358378	standard
2.47757	0.390182	standard
2.49672	0.820398	standard
2.50543	0.792332	standard
2.53916	0.791566	standard
2.55792	0.785633	standard
2.567	0.366943	standard
2.58577	0.381013	standard
3.32651	0.103029	standard
3.35153	0.999509	standard
3.35722	1.0004	standard
3.37293	0.101317	standard
3.38192	0.250057	standard
3.39141	0.21592	standard
3.4005	0.301895	standard
3.40947	0.202526	standard
3.41923	0.154423	standard
3.42794	0.0770362	standard
7.09934	0.488904	standard
7.11347	0.773412	standard
7.11485	0.791867	standard
7.12881	0.536696	standard
7.35194	0.547927	standard
7.36121	0.580055	standard
7.36782	0.53806	standard
7.37706	0.49727	standard
2.42687	0.449232	standard
2.60665	0.82175	standard
2.8205	0.0411431	standard
3.01754	0.054643	standard
3.07789	0.0804972	standard
3.23163	0.126554	standard
3.35428	1.0	standard
3.44801	0.142952	standard
3.64593	0.0468121	standard
3.85244	0.0153701	standard
6.8381	0.070847	standard
7.08813	0.279488	standard
7.22226	0.311141	standard
7.26217	0.295315	standard
7.28612	0.309617	standard
7.36019	0.277	standard
7.46624	0.09883	standard
7.60258	0.0711931	standard
7.70325	0.00576213	standard
2.30434	0.0281021	standard
2.45443	0.585576	standard
2.58554	0.784593	standard
2.86911	0.0349011	standard
3.01322	0.0128171	standard
3.15933	0.0640045	standard
3.35437	1.0	standard
3.42445	0.161512	standard
3.56639	0.0629821	standard
3.69493	0.0195511	standard
6.94074	0.101511	standard
7.10347	0.290576	standard
7.24201	0.415659	standard
7.35387	0.259163	standard
7.42247	0.127791	standard
7.51377	0.103554	standard
7.56766	0.00821512	standard
2.35476	0.036224	standard
2.47125	0.678078	standard
2.5665	0.594133	standard
2.57809	0.594994	standard
2.79053	0.0398641	standard
3.09664	0.00883812	standard
3.21173	0.0584161	standard
3.35435	1.0	standard
3.4133	0.155492	standard
3.49934	0.0463611	standard
3.5226	0.073152	standard
3.61819	0.022359	standard
6.9888	0.12372	standard
7.10918	0.301094	standard
7.21161	0.256856	standard
7.28226	0.255212	standard
7.35266	0.255842	standard
7.40348	0.149038	standard
7.47221	0.126573	standard
2.37149	0.0399724	standard
2.47717	0.704509	standard
2.55793	0.542184	standard
2.5769	0.543841	standard
2.76394	0.0428971	standard
3.12699	0.00720212	standard
3.23062	0.0567663	standard
3.35433	1.00001	standard
3.41048	0.152	standard
3.48634	0.0474131	standard
3.50866	0.0712768	standard
3.59303	0.023479	standard
7.00418	0.132229	standard
7.11078	0.305055	standard
7.20195	0.249601	standard
7.29043	0.250151	standard
7.35282	0.255033	standard
7.39772	0.157469	standard
7.45888	0.135536	standard
2.31485	0.00679813	standard
2.38496	0.0436652	standard
2.48195	0.713208	standard
2.55206	0.51417	standard
2.57483	0.514137	standard
2.74249	0.046296	standard
3.1503	0.00658012	standard
3.24624	0.0553923	standard
3.3543	1.00001	standard
3.40857	0.148697	standard
3.47618	0.048374	standard
3.49886	0.0679732	standard
3.57301	0.0243411	standard
7.01626	0.139471	standard
7.11184	0.307579	standard
7.19403	0.245023	standard
7.29699	0.246783	standard
7.35305	0.253472	standard
7.39338	0.164182	standard
7.44848	0.142855	standard
2.41229	0.0452504	standard
2.44369	0.0856146	standard
2.49584	0.489417	standard
2.51179	0.516853	standard
2.52694	0.495385	standard
2.56261	0.455666	standard
2.59495	0.0500381	standard
2.6461	0.0880049	standard
3.2787	0.012636	standard
3.32061	0.0625649	standard
3.35426	1.00001	standard
3.40246	0.141928	standard
3.42237	0.0561587	standard
3.43263	0.069891	standard
3.45335	0.0645637	standard
3.48483	0.0305116	standard
7.06768	0.187938	standard
7.1148	0.342034	standard
7.15628	0.247715	standard
7.32871	0.251965	standard
7.35659	0.263539	standard
7.37651	0.212225	standard
7.40417	0.192334	standard
2.44249	0.110821	standard
2.4617	0.151738	standard
2.4981	0.560123	standard
2.5177	0.657295	standard
2.5233	0.659801	standard
2.55938	0.537101	standard
2.57925	0.11511	standard
2.61504	0.154008	standard
3.30287	0.0243714	standard
3.35438	1.0	standard
3.38253	0.134478	standard
3.40129	0.183621	standard
3.41938	0.111874	standard
3.43696	0.0836691	standard
3.45619	0.0428142	standard
7.08381	0.261973	standard
7.1123	0.42703	standard
7.11504	0.448036	standard
7.14282	0.31448	standard
7.34011	0.32132	standard
7.35868	0.337867	standard
7.37188	0.292035	standard
7.39034	0.267281	standard
2.45626	0.199927	standard
2.46998	0.240733	standard
2.49801	0.68249	standard
2.51173	0.664462	standard
2.53083	0.668673	standard
2.55834	0.657114	standard
2.57254	0.204293	standard
2.6001	0.241604	standard
3.31493	0.0458776	standard
3.35269	0.986813	standard
3.35602	1.00016	standard
3.37325	0.148139	standard
3.38707	0.186306	standard
3.39397	0.0936501	standard
3.40077	0.234406	standard
3.41454	0.169339	standard
3.42825	0.113244	standard
3.44202	0.0571567	standard
7.09158	0.355054	standard
7.11279	0.566479	standard
7.11504	0.588998	standard
7.13588	0.408513	standard
7.34591	0.417027	standard
7.35982	0.439642	standard
7.36976	0.394917	standard
7.38362	0.363	standard
2.46399	0.288142	standard
2.47466	0.325752	standard
2.49739	0.776256	standard
2.50805	0.74872	standard
2.53569	0.750179	standard
2.558	0.744811	standard
2.56905	0.29686	standard
2.59142	0.320192	standard
3.32195	0.073824	standard
3.352	0.998164	standard
3.35675	1.0	standard
3.36737	0.119923	standard
3.37829	0.158928	standard
3.38946	0.229484	standard
3.40059	0.277622	standard
3.41155	0.195837	standard
3.4229	0.138215	standard
3.43359	0.0692602	standard
7.0963	0.437694	standard
7.11332	0.699643	standard
7.1149	0.719164	standard
7.13164	0.48948	standard
7.34954	0.499956	standard
7.36067	0.528226	standard
7.36856	0.483207	standard
7.37965	0.44543	standard
2.46886	0.358373	standard
2.47757	0.390178	standard
2.49672	0.820397	standard
2.50543	0.792331	standard
2.53916	0.791565	standard
2.55792	0.785632	standard
2.567	0.366937	standard
2.58577	0.381009	standard
3.32651	0.103027	standard
3.35153	0.999509	standard
3.35722	1.0004	standard
3.37293	0.101317	standard
3.38192	0.250054	standard
3.39141	0.21592	standard
3.4005	0.301894	standard
3.40947	0.202526	standard
3.41923	0.154422	standard
3.42794	0.0770362	standard
7.09934	0.488902	standard
7.11348	0.77344	standard
7.11485	0.791891	standard
7.12881	0.536694	standard
7.35194	0.547925	standard
7.36121	0.580057	standard
7.36782	0.538062	standard
7.37706	0.497268	standard
2.47222	0.413485	standard
2.47963	0.441188	standard
2.49609	0.839363	standard
2.50349	0.816173	standard
2.54176	0.811851	standard
2.55795	0.811018	standard
2.56563	0.424164	standard
2.58181	0.429466	standard
3.32968	0.133107	standard
3.35112	0.999486	standard
3.35763	1.00008	standard
3.37898	0.170464	standard
3.38421	0.175914	standard
3.39276	0.216053	standard
3.4004	0.320384	standard
3.40801	0.211586	standard
3.41656	0.164082	standard
3.42398	0.0850839	standard
7.1015	0.526997	standard
7.11359	0.827991	standard
7.11478	0.84411	standard
7.12675	0.568624	standard
7.35362	0.579087	standard
7.36156	0.613983	standard
7.3673	0.578337	standard
7.37522	0.536551	standard
2.47354	0.438721	standard
2.48041	0.464115	standard
2.49583	0.847485	standard
2.50268	0.826089	standard
2.54283	0.819494	standard
2.55799	0.81809	standard
2.56511	0.449124	standard
2.58026	0.449141	standard
3.33097	0.148056	standard
3.35091	0.999546	standard
3.35774	1.00004	standard
3.37798	0.223706	standard
3.38527	0.175016	standard
3.3933	0.215299	standard
3.4004	0.328261	standard
3.40749	0.213595	standard
3.41547	0.168338	standard
3.42239	0.0872235	standard
7.10238	0.54109	standard
7.11365	0.845248	standard
7.1148	0.861175	standard
7.12597	0.581103	standard
7.35438	0.593983	standard
7.36179	0.630321	standard
7.36707	0.596276	standard
7.37446	0.553113	standard
2.47468	0.460969	standard
2.48108	0.484327	standard
2.49555	0.854875	standard
2.50197	0.832849	standard
2.54383	0.824952	standard
2.55801	0.824647	standard
2.56469	0.470718	standard
2.5789	0.468666	standard
3.33206	0.162964	standard
3.35081	0.999581	standard
3.35794	1.00002	standard
3.37673	0.179285	standard
3.37964	0.116224	standard
3.38617	0.17645	standard
3.39379	0.215753	standard
3.4004	0.335294	standard
3.40697	0.215057	standard
3.41457	0.171837	standard
3.42101	0.0891719	standard
7.10311	0.555506	standard
7.11367	0.863765	standard
7.11477	0.878011	standard
7.12524	0.591528	standard
7.35501	0.604777	standard
7.36195	0.642147	standard
7.3669	0.611573	standard
7.37384	0.567681	standard
2.47651	0.499098	standard
2.4822	0.519575	standard
2.49508	0.863056	standard
2.50074	0.845112	standard
2.54544	0.834266	standard
2.55809	0.838173	standard
2.564	0.508407	standard
2.57668	0.502609	standard
3.33385	0.192448	standard
3.35051	0.999649	standard
3.35824	1.00001	standard
3.37491	0.197195	standard
3.38196	0.099487	standard
3.38766	0.180267	standard
3.39451	0.220587	standard
3.4003	0.346809	standard
3.40618	0.219328	standard
3.41299	0.177906	standard
3.41863	0.0924204	standard
7.10437	0.575451	standard
7.11375	0.884537	standard
7.11479	0.902128	standard
7.12408	0.612242	standard
7.35598	0.6259	standard
7.36216	0.664728	standard
7.36661	0.632099	standard
7.37277	0.587433	standard
2.4773	0.516902	standard
2.48264	0.536075	standard
2.49488	0.867643	standard
2.50022	0.850443	standard
2.54614	0.838094	standard
2.55815	0.843932	standard
2.56373	0.528096	standard
2.57574	0.51829	standard
3.33454	0.207033	standard
3.35031	0.999671	standard
3.35844	1.0	standard
3.37421	0.210438	standard
3.38295	0.0989595	standard
3.3883	0.183025	standard
3.39483	0.223231	standard
3.4003	0.35257	standard
3.40577	0.220506	standard
3.41229	0.180677	standard
3.41764	0.0938677	standard
7.1049	0.587875	standard
7.11381	0.907429	standard
7.11473	0.923645	standard
7.12355	0.621727	standard
7.35644	0.635202	standard
7.36229	0.674596	standard
7.36647	0.64565	standard
7.37231	0.599376	standard
2.47797	0.533027	standard
2.48304	0.550324	standard
2.49468	0.870215	standard
2.49975	0.854334	standard
2.54678	0.843377	standard
2.55819	0.845733	standard
2.56348	0.543163	standard
2.57489	0.530025	standard
3.33523	0.221261	standard
3.35021	0.999701	standard
3.35854	1.0	standard
3.37352	0.223839	standard
3.38385	0.0989722	standard
3.3889	0.184977	standard
3.39509	0.223971	standard
3.4003	0.35685	standard
3.40551	0.223246	standard
3.4117	0.183071	standard
3.41674	0.0951479	standard
7.10542	0.596823	standard
7.11385	0.917362	standard
7.11476	0.930245	standard
7.12314	0.625143	standard
7.35678	0.640526	standard
7.36234	0.679889	standard
7.36632	0.656632	standard
7.37187	0.609796	standard
2.48092	0.609279	standard
2.4848	0.624592	standard
2.49374	0.890574	standard
2.49762	0.875899	standard
2.54961	0.858271	standard
2.55843	0.869359	standard
2.56246	0.621028	standard
2.5713	0.601721	standard
3.33791	0.300999	standard
3.34952	0.99978	standard
3.35923	1.0	standard
3.37074	0.302026	standard
3.38762	0.102839	standard
3.39147	0.196063	standard
3.39631	0.23412	standard
3.4003	0.38108	standard
3.40418	0.234337	standard
3.40907	0.194262	standard
3.41298	0.10128	standard
7.10744	0.64094	standard
7.11392	0.970679	standard
7.11466	0.979514	standard
7.12112	0.663176	standard
7.35851	0.677871	standard
7.36278	0.723501	standard
7.36577	0.709321	standard
7.37004	0.660795	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-(4-Fluorophenyl)cyclohexane-1,3-dione

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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