4,5,6,7-Tetrahydro-benzo[c]thiophene-1-carboxylic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03462
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)
	Note 1	None

Sample description:

Compound	Type	Concentration
4,5,6,7-Tetrahydro-benzo[c]thiophene-1-carboxylic acid	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

	13	14	15	16	17	18	19	20	21
13	1.688	-14.0	6.48	6.48	6.914	6.914	0	0	0
14	0	1.688	6.48	6.48	6.914	6.914	0	0	0
15	0	0	1.72	-14.0	0	0	6.914	6.914	0
16	0	0	0	1.72	0	0	6.914	6.914	0
17	0	0	0	0	2.684	-14.0	0	0	0
18	0	0	0	0	0	2.684	0	0	0
19	0	0	0	0	0	0	2.923	-14.0	0
20	0	0	0	0	0	0	0	2.923	0
21	0	0	0	0	0	0	0	0	7.105

Spectra

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

PPM	Amplitude	Peak Type
1.66342	0.0567117	standard
1.66592	0.0692491	standard
1.67618	0.262118	standard
1.6873	0.482005	standard
1.69719	0.456686	standard
1.69892	0.456169	standard
1.70402	0.337424	standard
1.70847	0.461249	standard
1.72003	0.484389	standard
1.7311	0.259334	standard
1.74154	0.0697158	standard
2.65506	0.0104456	standard
2.6734	0.424514	standard
2.68434	0.893585	standard
2.69561	0.471463	standard
2.91184	0.470753	standard
2.92301	0.88554	standard
2.93405	0.426695	standard
2.95236	0.010368	standard
7.1055	1.0	standard
1.52503	0.321315	standard
1.61613	0.529131	standard
1.69215	1.0	standard
1.75931	0.634113	standard
1.86002	0.555827	standard
2.28192	0.0351211	standard
2.35453	0.0361041	standard
2.53167	0.332878	standard
2.68423	0.683143	standard
2.76427	0.510944	standard
2.84867	0.428657	standard
2.9219	0.684818	standard
3.09079	0.19418	standard
7.1055	0.852008	standard
1.59248	0.335389	standard
1.64608	0.565326	standard
1.69826	1.0	standard
1.80739	0.474032	standard
1.92693	0.0693482	standard
2.41711	0.0230561	standard
2.45203	0.0271901	standard
2.57807	0.312755	standard
2.68488	0.654002	standard
2.81218	0.493957	standard
2.9234	0.663645	standard
3.03941	0.217447	standard
7.1055	0.869404	standard
1.53197	0.0485641	standard
1.66063	0.621	standard
1.70055	1.0	standard
1.87729	0.068416	standard
2.48258	0.0208891	standard
2.50807	0.0257531	standard
2.60293	0.325862	standard
2.68518	0.71343	standard
2.77209	0.275572	standard
2.84086	0.360801	standard
2.92359	0.715894	standard
2.98634	0.200935	standard
3.01067	0.250276	standard
7.1055	0.927825	standard
1.54725	0.0512913	standard
1.66567	0.648436	standard
1.70118	1.00001	standard
1.86008	0.0699495	standard
2.5041	0.0204641	standard
2.529	0.0252931	standard
2.61152	0.33421	standard
2.68519	0.744869	standard
2.76215	0.27713	standard
2.84968	0.359934	standard
2.92364	0.748229	standard
2.98084	0.208823	standard
3.00085	0.264965	standard
7.1055	0.957796	standard
1.56064	0.0543334	standard
1.66981	0.677488	standard
1.70165	1.0	standard
1.8459	0.0718937	standard
2.52166	0.0202331	standard
2.61849	0.343074	standard
2.68518	0.780008	standard
2.75432	0.290067	standard
2.85681	0.366228	standard
2.92367	0.778089	standard
2.9757	0.216686	standard
2.99296	0.279095	standard
7.1055	0.986428	standard
1.60998	0.032996	standard
1.62603	0.0607121	standard
1.65315	0.24019	standard
1.68631	0.962877	standard
1.70307	0.854058	standard
1.72009	0.994721	standard
1.75319	0.257992	standard
1.78241	0.0641737	standard
1.79519	0.0380411	standard
2.65091	0.338925	standard
2.68439	0.767226	standard
2.71868	0.330921	standard
2.77042	0.0142431	standard
2.83831	0.016792	standard
2.88961	0.366885	standard
2.92319	0.759788	standard
2.95746	0.31378	standard
7.1055	1.0	standard
1.63696	0.037842	standard
1.64495	0.0610228	standard
1.66465	0.244104	standard
1.69175	0.674371	standard
1.70232	0.74793	standard
1.70444	0.746271	standard
1.71527	0.677213	standard
1.74227	0.246382	standard
1.76246	0.0621302	standard
1.76931	0.0414703	standard
2.63584	0.0191842	standard
2.66205	0.345345	standard
2.6844	0.796785	standard
2.70697	0.374073	standard
2.90077	0.384407	standard
2.92304	0.789655	standard
2.9457	0.341528	standard
2.9718	0.018444	standard
7.1055	1.0	standard
1.6501	0.0442501	standard
1.65556	0.0652556	standard
1.67043	0.242792	standard
1.6876	0.505863	standard
1.70358	0.715324	standard
1.71958	0.508418	standard
1.73676	0.241136	standard
1.75187	0.065111	standard
1.7566	0.0468012	standard
2.66773	0.365625	standard
2.68432	0.822744	standard
2.7012	0.413466	standard
2.90636	0.416635	standard
2.92305	0.814197	standard
2.93985	0.367	standard
7.1055	1.0	standard
1.65807	0.0505009	standard
1.66174	0.0664556	standard
1.67392	0.253649	standard
1.68736	0.481105	standard
1.69815	0.580232	standard
1.70375	0.493685	standard
1.7091	0.577666	standard
1.71988	0.482836	standard
1.73337	0.250745	standard
1.74572	0.0666828	standard
1.74881	0.0524837	standard
2.67117	0.393284	standard
2.68433	0.85356	standard
2.69782	0.446488	standard
2.90967	0.446875	standard
2.92303	0.846635	standard
2.93634	0.39619	standard
7.1055	1.0	standard
1.66342	0.0567188	standard
1.66592	0.0692621	standard
1.67618	0.262111	standard
1.6873	0.482394	standard
1.69719	0.456724	standard
1.69892	0.456202	standard
1.70402	0.337446	standard
1.70847	0.461271	standard
1.72003	0.484105	standard
1.7311	0.25934	standard
1.74154	0.0697178	standard
2.65506	0.0104445	standard
2.6734	0.424523	standard
2.68434	0.893145	standard
2.69561	0.471474	standard
2.91184	0.470761	standard
2.92301	0.884981	standard
2.93405	0.426702	standard
2.95236	0.010367	standard
7.1055	1.0	standard
1.66892	0.0724043	standard
1.67775	0.274165	standard
1.68724	0.495625	standard
1.69583	0.435798	standard
1.7036	0.365154	standard
1.71147	0.437002	standard
1.72008	0.497528	standard
1.72959	0.273202	standard
1.73853	0.0732273	standard
2.67495	0.453406	standard
2.68434	0.928653	standard
2.69404	0.491954	standard
2.91335	0.487202	standard
2.923	0.923193	standard
2.93249	0.451199	standard
7.1055	1.0	standard
1.67015	0.0736363	standard
1.67842	0.281164	standard
1.68725	0.502037	standard
1.69546	0.441718	standard
1.70368	0.358155	standard
1.71187	0.441452	standard
1.72008	0.502471	standard
1.7289	0.279882	standard
1.73726	0.074652	standard
2.67554	0.459666	standard
2.68435	0.944518	standard
2.6934	0.499786	standard
2.91398	0.497176	standard
2.923	0.938355	standard
2.93187	0.460683	standard
7.1055	1.0	standard
1.67118	0.075931	standard
1.679	0.288301	standard
1.68722	0.509965	standard
1.69512	0.445203	standard
1.70373	0.301594	standard
1.71222	0.445499	standard
1.72009	0.5077	standard
1.72839	0.28798	standard
1.73628	0.0771995	standard
2.67609	0.473081	standard
2.68436	0.958973	standard
2.69288	0.502815	standard
2.91451	0.500307	standard
2.92299	0.953308	standard
2.93131	0.47217	standard
7.1055	1.0	standard
1.673	0.0787548	standard
1.6799	0.306688	standard
1.68727	0.527888	standard
1.69444	0.455297	standard
1.70124	0.199896	standard
1.70615	0.203946	standard
1.71294	0.45517	standard
1.72007	0.528292	standard
1.72742	0.303771	standard
1.73449	0.0812666	standard
2.677	0.49243	standard
2.68437	0.979282	standard
2.69195	0.510956	standard
2.91543	0.511367	standard
2.92297	0.975476	standard
2.93039	0.490384	standard
7.1055	1.0	standard
1.67371	0.0812614	standard
1.68036	0.311678	standard
1.68727	0.538183	standard
1.69414	0.457793	standard
1.70062	0.194324	standard
1.70676	0.195502	standard
1.71323	0.457637	standard
1.72008	0.536608	standard
1.72704	0.313133	standard
1.73376	0.082858	standard
2.67737	0.498518	standard
2.68437	0.984882	standard
2.69157	0.512916	standard
2.9158	0.512755	standard
2.92296	0.98555	standard
2.93001	0.49581	standard
7.1055	1.0	standard
1.67439	0.0828862	standard
1.68068	0.323316	standard
1.68729	0.546597	standard
1.69382	0.458692	standard
1.70017	0.184374	standard
1.70722	0.185975	standard
1.71355	0.459541	standard
1.72005	0.546692	standard
1.72672	0.319996	standard
1.73309	0.0848539	standard
2.67769	0.502174	standard
2.68438	0.994863	standard
2.69122	0.511835	standard
2.91614	0.513278	standard
2.92295	0.987834	standard
2.92969	0.500465	standard
7.1055	1.0	standard
1.6774	0.0910498	standard
1.68232	0.360876	standard
1.68744	0.58761	standard
1.69253	0.468718	standard
1.69757	0.164284	standard
1.70985	0.169675	standard
1.71487	0.471398	standard
1.71995	0.591854	standard
1.72507	0.358208	standard
1.73005	0.0945986	standard
2.6792	0.512229	standard
2.6844	1.00025	standard
2.68967	0.515658	standard
2.91767	0.513499	standard
2.92293	1.00049	standard
2.92817	0.50835	standard
7.1055	0.989854	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4,5,6,7-Tetrahydro-benzo[c]thiophene-1-carboxylic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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