4-Hydroxyphenethyl-alcohol

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01502
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
	Note 1	13,14?12,11
	Note 2	17,18?15,16

Sample description:

Compound	Type	Concentration
4-Hydroxyphenylethanol	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	11	12	15	16	17	18
13	7.176	8.171	0	0	0	0	0	0
14	0	6.86	0	0	0	0	0	0
11	0	0	6.86	8.171	0	0	0	0
12	0	0	0	7.176	0	0	0	0
15	0	0	0	0	2.773	-12.4	5.921	7.039
16	0	0	0	0	0	2.773	6.504	7.62
17	0	0	0	0	0	0	3.777	-12.4
18	0	0	0	0	0	0	0	3.777

Spectra

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

PPM	Amplitude	Peak Type
2.75631	0.476669	standard
2.77322	0.939288	standard
2.79008	0.494213	standard
3.76071	0.49425	standard
3.77758	0.948131	standard
3.79449	0.474718	standard
6.84951	0.882511	standard
6.86993	1.0	standard
7.16611	1.0	standard
7.18653	0.882511	standard
2.6019	0.184289	standard
2.76589	0.494718	standard
2.92614	0.386611	standard
3.62476	0.390528	standard
3.78468	0.495717	standard
3.94815	0.182865	standard
6.72801	0.308987	standard
6.9321	1.0	standard
7.10394	0.999989	standard
7.30802	0.308946	standard
2.65562	0.262058	standard
2.76767	0.626908	standard
2.87902	0.418829	standard
3.67183	0.422113	standard
3.78296	0.627608	standard
3.89504	0.258426	standard
6.77798	0.445564	standard
6.91407	1.0	standard
7.12197	0.999993	standard
7.25806	0.445547	standard
2.68569	0.313637	standard
2.76989	0.711734	standard
2.85395	0.439533	standard
3.6968	0.44151	standard
3.78087	0.712449	standard
3.86508	0.310399	standard
6.80105	0.541719	standard
6.90305	1.0	standard
7.13299	0.999981	standard
7.23509	0.541679	standard
2.69568	0.332728	standard
2.77058	0.741146	standard
2.84542	0.44703	standard
3.70537	0.450094	standard
3.7802	0.742016	standard
3.8551	0.328917	standard
6.80838	0.578964	standard
6.89908	1.0	standard
7.13706	0.999997	standard
7.22776	0.578957	standard
2.70362	0.347678	standard
2.77109	0.766548	standard
2.83848	0.454364	standard
3.71226	0.456712	standard
3.77969	0.7674	standard
3.84717	0.34505	standard
6.81403	0.610575	standard
6.89571	1.0	standard
7.14033	0.999998	standard
7.22201	0.610569	standard
2.73897	0.426775	standard
2.77277	0.882072	standard
2.80658	0.485329	standard
3.74421	0.48702	standard
3.77805	0.882526	standard
3.81182	0.423357	standard
6.83831	0.779681	standard
6.87915	1.0	standard
7.15689	1.0	standard
7.19773	0.77968	standard
2.75056	0.457041	standard
2.77307	0.921257	standard
2.79563	0.494537	standard
3.75516	0.494499	standard
3.77773	0.922905	standard
3.80024	0.455345	standard
6.84584	0.846616	standard
6.8731	1.0	standard
7.16294	1.0	standard
7.1902	0.846616	standard
2.75631	0.476689	standard
2.77322	0.940092	standard
2.79008	0.494237	standard
3.76071	0.494227	standard
3.77758	0.947244	standard
3.79454	0.476012	standard
6.84951	0.882478	standard
6.86993	1.0	standard
7.16611	1.0	standard
7.18653	0.882478	standard
2.75972	0.487066	standard
2.77327	0.954807	standard
2.78676	0.496085	standard
3.76403	0.492289	standard
3.77753	0.95672	standard
3.79108	0.491065	standard
6.85169	0.904611	standard
6.86805	0.999831	standard
7.16809	1.0	standard
7.18435	0.904802	standard
2.762	0.496469	standard
2.77327	0.962397	standard
2.78459	0.496281	standard
3.76626	0.495827	standard
3.77753	0.963867	standard
3.7888	0.494674	standard
6.85318	0.919982	standard
6.86676	1.0	standard
7.16938	1.0	standard
7.18296	0.919982	standard
2.76363	0.499799	standard
2.77329	0.973064	standard
2.78295	0.50189	standard
3.76784	0.5007	standard
3.7775	0.973397	standard
3.78716	0.500684	standard
6.85417	0.93937	standard
6.86577	1.0	standard
7.17027	0.999753	standard
7.18197	0.939102	standard
2.76428	0.502282	standard
2.77332	0.975438	standard
2.78231	0.502525	standard
3.76849	0.502469	standard
3.77748	0.976807	standard
3.78652	0.499817	standard
6.85456	0.943266	standard
6.86547	1.0	standard
7.17067	1.0	standard
7.18158	0.943266	standard
2.76487	0.503226	standard
2.77332	0.977074	standard
2.78176	0.503924	standard
3.76908	0.503516	standard
3.77748	0.978446	standard
3.78597	0.502294	standard
6.85486	0.946717	standard
6.86507	1.0	standard
7.17097	1.0	standard
7.18118	0.946717	standard
2.76581	0.508519	standard
2.77332	0.985838	standard
2.78082	0.507633	standard
3.76997	0.50785	standard
3.77748	0.987218	standard
3.78498	0.506949	standard
6.85546	0.964585	standard
6.86458	0.999674	standard
7.17156	1.0	standard
7.18058	0.964927	standard
2.76621	0.512306	standard
2.77332	0.993115	standard
2.78042	0.51131	standard
3.77037	0.511724	standard
3.77748	0.994511	standard
3.78459	0.510713	standard
6.85575	0.979864	standard
6.86428	1.0	standard
7.17176	0.999648	standard
7.18039	0.9795	standard
2.76656	0.513208	standard
2.77332	0.996928	standard
2.78008	0.514325	standard
3.77072	0.512508	standard
3.77748	0.998166	standard
3.78429	0.512172	standard
6.85595	0.987567	standard
6.86408	1.0	standard
7.17196	0.999631	standard
7.18019	0.987188	standard
2.76715	0.513202	standard
2.77332	0.997209	standard
2.77948	0.514558	standard
3.77136	0.514283	standard
3.77748	0.998967	standard
3.7836	0.51292	standard
6.85635	0.988686	standard
6.86378	1.0	standard
7.17236	1.0	standard
7.17979	0.988686	standard
2.76814	0.513062	standard
2.77334	1.0	standard
2.77849	0.515402	standard
3.77225	0.514049	standard
3.77748	0.998386	standard
3.78266	0.514467	standard
6.85694	0.994923	standard
6.86319	0.994923	standard
7.17285	0.994435	standard
7.1792	0.994435	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Hydroxyphenethyl-alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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