2,4-Di(3-pyridyl)-1,3-thiazole

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04523
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C13H9N3S/c1-3-10(7-14-5-1)12-9-17-13(16-12)11-4-2-6-15-8-11/h1-9H
	Note 1	21?24
	Note 2	22?20??21?23
	Note 3	19?18

Sample description:

Compound	Type	Concentration
2,4-Di(3-pyridyl)-1,3-thiazole	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

	18	19	20	21	22	23	24	25	26
18	7.585	0	7.832	0	5.398	0	0	0	0
19	0	7.626	0	7.832	0	5.398	0	0	0
20	0	0	8.386	0	1.672	0	1.672	0	0
21	0	0	0	8.433	0	1.672	0	1.672	0
22	0	0	0	0	8.555	0	0	0	0
23	0	0	0	0	0	8.65	0	0	0
24	0	0	0	0	0	0	9.094	0	0
25	0	0	0	0	0	0	0	9.143	0
26	0	0	0	0	0	0	0	0	8.065

Spectra

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

PPM	Amplitude	Peak Type
7.57388	0.265031	standard
7.58287	0.300578	standard
7.58677	0.300866	standard
7.59587	0.267577	standard
7.61484	0.267573	standard
7.62393	0.300877	standard
7.62783	0.30059	standard
7.63683	0.26503	standard
8.06463	1.0	standard
8.37926	0.325942	standard
8.39235	0.325027	standard
8.42657	0.326903	standard
8.43954	0.324495	standard
8.54903	0.334673	standard
8.55134	0.344307	standard
8.55798	0.344324	standard
8.5603	0.334699	standard
8.64405	0.334541	standard
8.64637	0.344154	standard
8.65301	0.344107	standard
8.65532	0.334457	standard
9.09272	0.633734	standard
9.09516	0.633845	standard
9.14234	0.641736	standard
9.14463	0.64163	standard
7.40901	0.201342	standard
7.44348	0.213191	standard
7.54184	0.290884	standard
7.59742	0.417154	standard
7.63811	0.355377	standard
7.73539	0.413756	standard
7.76977	0.402164	standard
8.06466	0.848491	standard
8.30194	0.52098	standard
8.34029	0.594943	standard
8.48904	0.655977	standard
8.53649	0.675686	standard
8.56986	0.694595	standard
8.60175	0.666845	standard
8.69839	0.346767	standard
8.73603	0.264736	standard
9.11941	1.0	standard
7.46889	0.240797	standard
7.50911	0.269849	standard
7.55799	0.339612	standard
7.59833	0.576744	standard
7.63877	0.389287	standard
7.68755	0.413219	standard
7.72751	0.383034	standard
8.06464	1.0	standard
8.32903	0.484781	standard
8.35106	0.525621	standard
8.36808	0.520171	standard
8.50009	0.770387	standard
8.52293	0.597271	standard
8.59276	0.729815	standard
8.61507	0.629196	standard
8.68344	0.367685	standard
8.70751	0.31052	standard
9.08383	0.733652	standard
9.11078	0.859303	standard
9.12773	0.87535	standard
9.15337	0.70517	standard
7.49875	0.242956	standard
7.54064	0.298226	standard
7.5654	0.349549	standard
7.60082	0.503601	standard
7.63768	0.393404	standard
7.6625	0.40213	standard
7.70392	0.34487	standard
8.06464	1.0	standard
8.3401	0.415856	standard
8.36224	0.439595	standard
8.38626	0.450475	standard
8.40831	0.393505	standard
8.43716	0.384094	standard
8.46026	0.382089	standard
8.48532	0.409009	standard
8.51103	0.545321	standard
8.52997	0.411111	standard
8.58196	0.432468	standard
8.60462	0.605075	standard
8.67505	0.356205	standard
8.69281	0.312808	standard
9.08575	0.698006	standard
9.10369	0.732067	standard
9.13392	0.749926	standard
9.15165	0.677318	standard
7.50859	0.24396	standard
7.55143	0.323523	standard
7.56742	0.363839	standard
7.59816	0.440586	standard
7.63748	0.410087	standard
7.65364	0.415186	standard
7.69581	0.333241	standard
8.06464	1.0	standard
8.34467	0.399293	standard
8.36493	0.377637	standard
8.39176	0.443332	standard
8.41036	0.428055	standard
8.43042	0.38895	standard
8.45114	0.332305	standard
8.47845	0.366304	standard
8.49829	0.317183	standard
8.51733	0.443292	standard
8.53364	0.383941	standard
8.57786	0.39612	standard
8.59706	0.423387	standard
8.61119	0.46952	standard
8.62812	0.388603	standard
8.67218	0.353115	standard
8.68797	0.313715	standard
9.08659	0.688353	standard
9.10222	0.706854	standard
9.13529	0.722767	standard
9.15089	0.669373	standard
7.51649	0.244961	standard
7.56841	0.391962	standard
7.59556	0.4025	standard
7.61	0.39197	standard
7.63851	0.44781	standard
7.64545	0.450293	standard
7.68914	0.324429	standard
8.06464	1.0	standard
8.3485	0.387516	standard
8.36435	0.333364	standard
8.39635	0.449808	standard
8.41082	0.451567	standard
8.42454	0.410275	standard
8.4412	0.305464	standard
8.45673	0.279453	standard
8.47363	0.347903	standard
8.52141	0.409763	standard
8.53576	0.371707	standard
8.57527	0.379187	standard
8.59025	0.364869	standard
8.61597	0.418746	standard
8.63054	0.37441	standard
8.66991	0.351143	standard
8.68406	0.31491	standard
9.08726	0.680774	standard
9.1012	0.690449	standard
9.13627	0.704932	standard
9.15022	0.663626	standard
7.5513	0.251471	standard
7.5786	0.327347	standard
7.59115	0.527695	standard
7.61829	0.553408	standard
7.63092	0.34171	standard
7.65832	0.289709	standard
8.06463	1.0	standard
8.36659	0.347718	standard
8.40623	0.528032	standard
8.41343	0.547522	standard
8.45298	0.319871	standard
8.53793	0.35613	standard
8.54504	0.347969	standard
8.56474	0.349731	standard
8.57167	0.324484	standard
8.63286	0.353426	standard
8.63997	0.348451	standard
8.65965	0.344359	standard
8.66674	0.321387	standard
9.09056	0.649341	standard
9.09745	0.652256	standard
9.14	0.649535	standard
9.14704	0.646546	standard
7.56258	0.25888	standard
7.5808	0.299901	standard
7.58863	0.321874	standard
7.60532	0.444547	standard
7.6217	0.30867	standard
7.62954	0.314404	standard
7.64762	0.275546	standard
8.06463	1.0	standard
8.37283	0.337774	standard
8.39898	0.330634	standard
8.42011	0.351102	standard
8.44624	0.318629	standard
8.54349	0.342352	standard
8.54814	0.340686	standard
8.56132	0.351708	standard
8.56594	0.331285	standard
8.6384	0.338675	standard
8.64319	0.339399	standard
8.65634	0.349426	standard
8.66098	0.331221	standard
9.09167	0.643526	standard
9.09629	0.64447	standard
9.14119	0.645455	standard
9.14578	0.6446	standard
7.56823	0.259718	standard
7.58183	0.296883	standard
7.58774	0.309368	standard
7.60138	0.298377	standard
7.60922	0.287256	standard
7.62289	0.300156	standard
7.62869	0.308693	standard
7.64228	0.27216	standard
8.06463	1.0	standard
8.37611	0.333525	standard
8.39562	0.32326	standard
8.42329	0.337061	standard
8.44292	0.320064	standard
8.54626	0.339787	standard
8.54974	0.34101	standard
8.55965	0.349239	standard
8.56312	0.331407	standard
8.6413	0.335274	standard
8.64478	0.344961	standard
8.65469	0.344797	standard
8.65817	0.33499	standard
9.09215	0.637559	standard
9.09573	0.637929	standard
9.14176	0.643232	standard
9.14521	0.642874	standard
7.5716	0.265228	standard
7.58249	0.301516	standard
7.58715	0.302288	standard
7.59805	0.271582	standard
7.61265	0.271771	standard
7.62345	0.302467	standard
7.62811	0.301599	standard
7.63901	0.265248	standard
8.06463	1.0	standard
8.37798	0.323386	standard
8.39363	0.326821	standard
8.42529	0.326902	standard
8.44094	0.325468	standard
8.54787	0.335319	standard
8.55071	0.341746	standard
8.55861	0.343457	standard
8.56145	0.333599	standard
8.6429	0.333423	standard
8.64574	0.343305	standard
8.65363	0.343223	standard
8.65647	0.333278	standard
9.09261	0.646269	standard
9.09527	0.646445	standard
9.14208	0.639538	standard
9.14489	0.639351	standard
7.57388	0.265031	standard
7.58287	0.30058	standard
7.58677	0.300868	standard
7.59587	0.267578	standard
7.61484	0.267574	standard
7.62393	0.300878	standard
7.62783	0.300592	standard
7.63683	0.26503	standard
8.06463	1.0	standard
8.37926	0.325943	standard
8.39235	0.325029	standard
8.42657	0.326905	standard
8.43954	0.324497	standard
8.54903	0.334675	standard
8.55134	0.34431	standard
8.55798	0.344326	standard
8.5603	0.334702	standard
8.64405	0.334543	standard
8.64637	0.344157	standard
8.65301	0.344108	standard
8.65532	0.33446	standard
9.09272	0.633739	standard
9.09516	0.633849	standard
9.14234	0.64174	standard
9.14463	0.641635	standard
7.57546	0.264547	standard
7.58326	0.300299	standard
7.58658	0.300665	standard
7.59428	0.266348	standard
7.61642	0.266057	standard
7.62422	0.300467	standard
7.62755	0.300233	standard
7.63534	0.26453	standard
8.06463	1.0	standard
8.38015	0.325618	standard
8.39135	0.326117	standard
8.42747	0.326174	standard
8.43866	0.325716	standard
8.54988	0.334866	standard
8.55187	0.344881	standard
8.55746	0.34489	standard
8.55945	0.334883	standard
8.6448	0.334436	standard
8.64679	0.344028	standard
8.65248	0.343999	standard
8.65447	0.334384	standard
9.09289	0.632189	standard
9.09499	0.632259	standard
9.1425	0.641415	standard
9.14447	0.641349	standard
7.57605	0.264354	standard
7.58335	0.2994	standard
7.58649	0.299729	standard
7.59369	0.265836	standard
7.61712	0.265848	standard
7.62431	0.29981	standard
7.62746	0.299622	standard
7.63465	0.26467	standard
8.06463	1.0	standard
8.38056	0.325187	standard
8.39094	0.325583	standard
8.42787	0.325634	standard
8.43825	0.32527	standard
8.55018	0.336835	standard
8.55197	0.346305	standard
8.55724	0.341627	standard
8.55918	0.33142	standard
8.6452	0.336745	standard
8.64699	0.346204	standard
8.65226	0.341493	standard
8.6542	0.331273	standard
9.09298	0.635241	standard
9.0949	0.635297	standard
9.14258	0.635293	standard
9.14449	0.635237	standard
7.57665	0.264405	standard
7.58344	0.299193	standard
7.5864	0.299346	standard
7.59319	0.265354	standard
7.61761	0.265352	standard
7.62441	0.299352	standard
7.62736	0.299199	standard
7.63416	0.264405	standard
8.06463	1.0	standard
8.38085	0.325405	standard
8.39065	0.32573	standard
8.42816	0.325776	standard
8.43797	0.325477	standard
8.55045	0.334514	standard
8.55219	0.344283	standard
8.55714	0.344289	standard
8.55888	0.334525	standard
8.64547	0.334433	standard
8.64721	0.344192	standard
8.65216	0.344173	standard
8.6539	0.334399	standard
9.09308	0.641139	standard
9.0948	0.641182	standard
9.14268	0.641178	standard
9.14439	0.641135	standard
7.57754	0.264139	standard
7.58364	0.300263	standard
7.5862	0.30053	standard
7.5922	0.265121	standard
7.6186	0.265119	standard
7.6246	0.300535	standard
7.62717	0.300269	standard
7.63326	0.264138	standard
8.06463	1.0	standard
8.38145	0.326385	standard
8.39005	0.326605	standard
8.42876	0.326642	standard
8.43736	0.326441	standard
8.55094	0.338955	standard
8.55239	0.348094	standard
8.55682	0.342227	standard
8.55841	0.33223	standard
8.64596	0.338889	standard
8.64741	0.348022	standard
8.65184	0.342137	standard
8.65343	0.332132	standard
9.09315	0.636926	standard
9.09473	0.636958	standard
9.14275	0.636955	standard
9.14432	0.636924	standard
7.57794	0.264329	standard
7.58363	0.29918	standard
7.58611	0.299093	standard
7.5919	0.264484	standard
7.6189	0.264482	standard
7.6247	0.299097	standard
7.62717	0.299185	standard
7.63287	0.264328	standard
8.06463	1.0	standard
8.38164	0.323613	standard
8.38986	0.323801	standard
8.42895	0.323835	standard
8.43717	0.323663	standard
8.55111	0.332397	standard
8.55261	0.342736	standard
8.55672	0.34274	standard
8.55822	0.332404	standard
8.64615	0.339166	standard
8.64751	0.348168	standard
8.65174	0.341925	standard
8.65324	0.332016	standard
9.09327	0.650271	standard
9.09461	0.650295	standard
9.14274	0.637056	standard
9.14423	0.637028	standard
7.57833	0.264337	standard
7.58373	0.298506	standard
7.58611	0.298581	standard
7.59151	0.264778	standard
7.6193	0.264777	standard
7.62469	0.298585	standard
7.62708	0.29851	standard
7.63247	0.264336	standard
8.06463	1.0	standard
8.38184	0.324089	standard
8.38966	0.32425	standard
8.42915	0.324281	standard
8.43697	0.324134	standard
8.5513	0.333118	standard
8.55272	0.343435	standard
8.55661	0.343438	standard
8.55803	0.333124	standard
8.64622	0.332601	standard
8.64764	0.342328	standard
8.65164	0.342318	standard
8.65305	0.332584	standard
9.09324	0.638323	standard
9.09464	0.638345	standard
9.14283	0.638343	standard
9.14424	0.638321	standard
7.57982	0.263935	standard
7.58402	0.29884	standard
7.58582	0.298873	standard
7.59002	0.264124	standard
7.62088	0.264677	standard
7.62498	0.299259	standard
7.62679	0.298977	standard
7.63099	0.263963	standard
8.06463	1.0	standard
8.38273	0.32441	standard
8.38877	0.324482	standard
8.43004	0.324501	standard
8.43608	0.324435	standard
8.55206	0.333569	standard
8.55313	0.343246	standard
8.5562	0.343247	standard
8.55727	0.333571	standard
8.64708	0.333726	standard
8.64816	0.343579	standard
8.65124	0.352626	standard
8.65216	0.343779	standard
9.09341	0.639501	standard
9.09447	0.639512	standard
9.143	0.63951	standard
9.14407	0.6395	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2,4-Di(3-pyridyl)-1,3-thiazole

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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