2-(2-Thienyl)ethanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02053
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2
	Note 1	10?15
	Note 2	11,12?13,14

Sample description:

Compound	Type	Concentration
2-(2-Thienyl)ethanol	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

	9	10	11	12	13	14	15
9	7.019	3.654	0	0	0	0	5.343
10	0	6.95	0	0	0	0	1.0
11	0	0	3.069	-14.0	6.676	6.676	0
12	0	0	0	3.069	6.676	6.676	0
13	0	0	0	0	3.832	-14.0	0
14	0	0	0	0	0	3.832	0
15	0	0	0	0	0	0	7.296

Spectra

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

PPM	Amplitude	Peak Type
3.05739	0.512926	standard
3.06852	0.998833	standard
3.0796	0.526321	standard
3.82063	0.527192	standard
3.83171	1.00057	standard
3.84284	0.512071	standard
6.94736	0.436292	standard
6.95289	0.499066	standard
7.01175	0.29866	standard
7.02029	0.384453	standard
7.02655	0.272594	standard
7.2921	0.448079	standard
7.30087	0.428015	standard
2.90306	0.298855	standard
3.06209	0.839857	standard
3.21404	0.730411	standard
3.68614	0.730437	standard
3.83818	0.840632	standard
3.99725	0.299163	standard
6.93875	1.0	standard
6.98894	0.877552	standard
7.03905	0.837824	standard
7.13071	0.335461	standard
7.23241	0.589093	standard
7.33656	0.302742	standard
7.38531	0.242297	standard
2.95241	0.345748	standard
3.06263	0.854723	standard
3.17042	0.62239	standard
3.72976	0.622372	standard
3.83761	0.855258	standard
3.94776	0.345282	standard
6.95674	1.0	standard
7.03451	0.590783	standard
7.09335	0.256671	standard
7.25398	0.476627	standard
7.33184	0.298147	standard
2.98166	0.397391	standard
3.06449	0.92485	standard
3.14678	0.60957	standard
3.7534	0.609526	standard
3.83576	0.925409	standard
3.91858	0.398115	standard
6.96848	1.0	standard
7.03079	0.531905	standard
7.07521	0.254626	standard
7.26564	0.479825	standard
7.32634	0.332575	standard
2.99158	0.438985	standard
3.06527	1.0	standard
3.1386	0.63837	standard
3.76157	0.638291	standard
3.83501	0.999966	standard
3.90869	0.439	standard
6.97067	0.996744	standard
7.02935	0.541606	standard
7.06914	0.269228	standard
7.26957	0.508981	standard
7.32416	0.366388	standard
2.99946	0.445669	standard
3.06582	0.998249	standard
3.13201	0.622087	standard
3.76817	0.622044	standard
3.83442	1.0	standard
3.90072	0.445729	standard
6.97049	0.860785	standard
7.02828	0.516054	standard
7.06418	0.265731	standard
7.27264	0.499499	standard
7.32204	0.371754	standard
3.03459	0.479809	standard
3.06788	0.999275	standard
3.10108	0.565099	standard
3.7991	0.564955	standard
3.83237	1.00001	standard
3.86564	0.48075	standard
6.94168	0.382567	standard
6.95752	0.57083	standard
6.99752	0.34764	standard
7.02326	0.427577	standard
7.04164	0.26261	standard
7.28413	0.471803	standard
7.30998	0.400191	standard
3.04606	0.493499	standard
3.06827	0.999131	standard
3.09044	0.548503	standard
3.80979	0.549427	standard
3.83198	1.00003	standard
3.85417	0.492682	standard
6.94443	0.405998	standard
6.95536	0.535413	standard
7.00457	0.317066	standard
7.02175	0.404738	standard
7.03406	0.26684	standard
7.28799	0.460779	standard
7.30543	0.411639	standard
3.05175	0.500073	standard
3.06842	0.999235	standard
3.08505	0.541312	standard
3.81518	0.542159	standard
3.83183	1.00007	standard
3.84848	0.499301	standard
6.94586	0.420261	standard
6.95413	0.514149	standard
7.00811	0.305513	standard
7.02101	0.395074	standard
7.03036	0.269615	standard
7.29004	0.460021	standard
7.30315	0.418071	standard
3.05516	0.51149	standard
3.06847	0.997981	standard
3.08178	0.52827	standard
3.81845	0.527248	standard
3.83176	1.0	standard
3.84507	0.510504	standard
6.94677	0.426969	standard
6.95342	0.508255	standard
7.01038	0.302535	standard
7.02056	0.386684	standard
7.02811	0.269973	standard
7.29126	0.453057	standard
7.3018	0.427643	standard
3.05739	0.512922	standard
3.06852	0.998833	standard
3.0796	0.526318	standard
3.82063	0.527189	standard
3.83171	1.00057	standard
3.84284	0.512068	standard
6.94736	0.436223	standard
6.95289	0.499067	standard
7.01175	0.297718	standard
7.02029	0.385667	standard
7.02655	0.27173	standard
7.29209	0.448046	standard
7.30087	0.427833	standard
3.05897	0.520195	standard
3.06852	0.998267	standard
3.07802	0.519328	standard
3.82221	0.520521	standard
3.83171	1.00078	standard
3.84121	0.520523	standard
6.94772	0.44477	standard
6.95251	0.490362	standard
7.01283	0.300254	standard
7.01864	0.361312	standard
7.02011	0.38105	standard
7.02547	0.270149	standard
7.29273	0.446043	standard
7.30024	0.440217	standard
3.05966	0.520152	standard
3.06855	0.999512	standard
3.07738	0.5205	standard
3.8228	0.51996	standard
3.83171	1.00089	standard
3.84057	0.518948	standard
6.94795	0.439092	standard
6.95237	0.488911	standard
7.01323	0.299211	standard
7.01848	0.357279	standard
7.02004	0.376622	standard
7.02508	0.270456	standard
7.29297	0.446162	standard
7.3	0.441101	standard
3.06016	0.519515	standard
3.06857	1.00066	standard
3.07688	0.520227	standard
3.8234	0.520274	standard
3.83171	1.00101	standard
3.84002	0.520275	standard
6.94807	0.441477	standard
6.95224	0.48833	standard
7.01362	0.298364	standard
7.01861	0.3623	standard
7.01993	0.379356	standard
7.02469	0.271071	standard
7.29317	0.438312	standard
7.29976	0.443135	standard
3.06115	0.519471	standard
3.06857	0.999979	standard
3.07594	0.520536	standard
3.82429	0.519672	standard
3.83168	1.00032	standard
3.83908	0.520332	standard
6.94832	0.450362	standard
6.95198	0.480814	standard
7.01421	0.295768	standard
7.01859	0.360005	standard
7.01987	0.375761	standard
7.0241	0.272191	standard
7.29356	0.443702	standard
7.29941	0.439505	standard
3.06154	0.518953	standard
3.06857	0.998529	standard
3.07555	0.520117	standard
3.82468	0.519378	standard
3.83166	1.0	standard
3.83869	0.519685	standard
6.94843	0.44401	standard
6.95195	0.495032	standard
7.01451	0.29645	standard
7.01856	0.360587	standard
7.01978	0.375073	standard
7.02381	0.272381	standard
7.2937	0.448223	standard
7.29921	0.432967	standard
3.06189	0.519542	standard
3.06857	0.99859	standard
3.0752	0.519179	standard
3.82498	0.518694	standard
3.83166	1.0	standard
3.83834	0.518694	standard
6.94844	0.448498	standard
6.95184	0.486571	standard
7.0147	0.295494	standard
7.01865	0.36154	standard
7.01978	0.37435	standard
7.02362	0.271449	standard
7.2938	0.439959	standard
7.29907	0.439851	standard
3.06342	0.518385	standard
3.06857	0.997514	standard
3.07367	0.520361	standard
3.82651	0.519728	standard
3.83166	1.0	standard
3.83681	0.519728	standard
6.94892	0.452202	standard
6.95145	0.478174	standard
7.01568	0.291043	standard
7.01876	0.363801	standard
7.01962	0.373147	standard
7.02254	0.276518	standard
7.29443	0.450694	standard
7.29848	0.43538	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(2-Thienyl)ethanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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