4-Ethoxyphenol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02849
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3
	Note 1	higher field

Sample description:

Compound	Type	Concentration
4-Ethoxyphenol	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

	11	12	13	14	15	16	17	18	19
11	1.338	-14.0	-14.0	7.374	7.374	0	0	0	0
12	0	1.338	-14.0	7.374	7.374	0	0	0	0
13	0	0	1.338	7.374	7.374	0	0	0	0
14	0	0	0	4.063	-14.0	0	0	0	0
15	0	0	0	0	4.063	0	0	0	0
16	0	0	0	0	0	6.921	1.708	8.553	0.829
17	0	0	0	0	0	0	6.922	1.087	8.553
18	0	0	0	0	0	0	0	6.856	1.821
19	0	0	0	0	0	0	0	0	6.86

Spectra

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

PPM	Amplitude	Peak Type
1.326	0.511745	standard
1.33826	1.00086	standard
1.35058	0.511602	standard
4.04468	0.175374	standard
4.05693	0.504356	standard
4.06922	0.50437	standard
4.08145	0.175428	standard
6.85038	0.26995	standard
6.86367	0.400842	standard
6.86572	0.37434	standard
6.91429	0.58611	standard
6.92987	0.364536	standard
1.14908	0.15886	standard
1.33236	0.368808	standard
1.51541	0.209143	standard
3.79709	0.0750931	standard
3.97864	0.187228	standard
4.1622	0.165863	standard
4.34728	0.0506462	standard
6.88956	1.0	standard
1.213	0.195822	standard
1.33558	0.426083	standard
1.45811	0.231751	standard
3.88325	0.082954	standard
4.00552	0.216938	standard
4.1281	0.200147	standard
4.25102	0.064034	standard
6.88958	1.0	standard
7.04297	0.0267551	standard
1.24475	0.245797	standard
1.33676	0.518655	standard
1.42877	0.279596	standard
3.92729	0.098662	standard
4.01922	0.264052	standard
4.11125	0.249282	standard
4.20336	0.081312	standard
6.76877	0.041337	standard
6.78409	0.0414282	standard
6.88968	1.0	standard
6.99516	0.0416161	standard
7.01033	0.0415883	standard
1.25529	0.284294	standard
1.33708	0.59439	standard
1.41886	0.318684	standard
3.94215	0.112251	standard
4.0239	0.30308	standard
4.10569	0.287516	standard
4.18757	0.0946005	standard
6.78037	0.053276	standard
6.79321	0.0527511	standard
6.81593	0.0536601	standard
6.89054	1.0	standard
6.96471	0.0544431	standard
6.98435	0.0543532	standard
6.99858	0.053994	standard
1.26367	0.330089	standard
1.33732	0.681984	standard
1.41095	0.362412	standard
3.95404	0.127732	standard
4.02766	0.34595	standard
4.10126	0.332971	standard
4.17494	0.109669	standard
6.78945	0.0679014	standard
6.8012	0.067039	standard
6.81682	0.0644141	standard
6.88454	0.993822	standard
6.89468	1.0	standard
6.96302	0.0643281	standard
6.9775	0.0677903	standard
6.9895	0.0688115	standard
1.30125	0.506735	standard
1.33807	1.00009	standard
1.37488	0.513298	standard
4.00816	0.174568	standard
4.04498	0.499859	standard
4.08181	0.503976	standard
4.11866	0.174622	standard
6.82809	0.19587	standard
6.87463	0.796053	standard
6.90448	0.832726	standard
6.95099	0.198272	standard
1.31363	0.510705	standard
1.33821	1.0	standard
1.36277	0.510227	standard
4.02634	0.174972	standard
4.05092	0.501026	standard
4.07547	0.504845	standard
4.10003	0.174794	standard
6.83932	0.253563	standard
6.84367	0.222814	standard
6.87043	0.627721	standard
6.90874	0.700403	standard
6.93984	0.266531	standard
1.3198	0.510536	standard
1.33826	1.00038	standard
1.35665	0.511207	standard
4.03551	0.17508	standard
4.05391	0.50346	standard
4.0723	0.503264	standard
4.09071	0.175063	standard
6.84457	0.272514	standard
6.86788	0.522689	standard
6.91135	0.639213	standard
6.93464	0.312676	standard
1.32355	0.512374	standard
1.33826	1.0006	standard
1.35298	0.512375	standard
4.04101	0.175754	standard
4.05571	0.504971	standard
4.07045	0.504812	standard
4.08521	0.175665	standard
6.84788	0.271243	standard
6.86548	0.440221	standard
6.91307	0.609862	standard
6.93175	0.34245	standard
1.326	0.511475	standard
1.33826	1.00086	standard
1.35058	0.511874	standard
4.04468	0.175427	standard
4.05693	0.502443	standard
4.06922	0.503523	standard
4.08145	0.175495	standard
6.85038	0.269744	standard
6.86367	0.400538	standard
6.86572	0.374057	standard
6.91429	0.585662	standard
6.92987	0.364255	standard
1.32778	0.511111	standard
1.33831	1.0	standard
1.34882	0.511639	standard
4.04725	0.175136	standard
4.05777	0.50361	standard
4.06832	0.504147	standard
4.07882	0.175365	standard
6.8496	0.221253	standard
6.85165	0.259969	standard
6.85365	0.219176	standard
6.8628	0.372099	standard
6.86506	0.331219	standard
6.91522	0.569585	standard
6.92856	0.380189	standard
1.32848	0.510578	standard
1.33831	1.0	standard
1.34813	0.510409	standard
4.04829	0.175131	standard
4.05814	0.503082	standard
4.06795	0.501577	standard
4.07778	0.174915	standard
6.84997	0.217668	standard
6.85206	0.252416	standard
6.85424	0.217136	standard
6.85755	0.168523	standard
6.86249	0.352876	standard
6.86484	0.314696	standard
6.91551	0.5543	standard
6.92802	0.387066	standard
1.3291	0.509704	standard
1.33831	1.0	standard
1.34751	0.510616	standard
4.04924	0.174926	standard
4.05843	0.502986	standard
4.06764	0.500496	standard
4.07684	0.175148	standard
6.85027	0.210704	standard
6.85251	0.241729	standard
6.85472	0.218978	standard
6.85742	0.176446	standard
6.86216	0.330262	standard
6.86457	0.300481	standard
6.91592	0.55298	standard
6.92754	0.392303	standard
1.33009	0.510972	standard
1.33831	1.0	standard
1.34647	0.510553	standard
4.05077	0.175241	standard
4.05893	0.502847	standard
4.06713	0.503695	standard
4.0753	0.174869	standard
6.85087	0.205481	standard
6.85364	0.216318	standard
6.85543	0.225467	standard
6.85744	0.192026	standard
6.85987	0.271005	standard
6.86134	0.288109	standard
6.86412	0.279485	standard
6.91645	0.543428	standard
6.92681	0.398809	standard
1.33056	0.510301	standard
1.33831	1.0	standard
1.34604	0.511233	standard
4.05142	0.17482	standard
4.05916	0.502705	standard
4.06693	0.503692	standard
4.07466	0.17523	standard
6.85114	0.202648	standard
6.85399	0.208328	standard
6.85583	0.230588	standard
6.85953	0.265655	standard
6.86111	0.273183	standard
6.86394	0.272131	standard
6.91671	0.535734	standard
6.92651	0.403249	standard
1.3309	0.510043	standard
1.33831	1.0	standard
1.34565	0.510317	standard
4.05196	0.175165	standard
4.05933	0.502533	standard
4.06673	0.501618	standard
4.07406	0.175224	standard
6.85142	0.20195	standard
6.85258	0.182203	standard
6.85467	0.205794	standard
6.85605	0.237322	standard
6.85929	0.271036	standard
6.8607	0.262734	standard
6.86375	0.263075	standard
6.91696	0.533243	standard
6.92622	0.405113	standard
1.33266	0.511201	standard
1.33831	1.0	standard
1.34396	0.511201	standard
4.05454	0.175226	standard
4.06019	0.503725	standard
4.06584	0.503682	standard
4.07154	0.174353	standard
6.85235	0.189224	standard
6.85696	0.298552	standard
6.85842	0.308836	standard
6.86287	0.234506	standard
6.91789	0.506761	standard
6.92503	0.410297	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Ethoxyphenol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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