4-Hydroxy-3-methoxybenzyl-alcohol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00932
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
4-hydroxy-3-methoxybenzyl alcohol	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	16	15	17	18	19
12	3.87	-11.5	-11.5	0	0	0	0	0
13	0	3.87	-11.5	0	0	0	0	0
14	0	0	3.87	0	0	0	0	0
16	0	0	0	6.911	7.453	0	0	0
15	0	0	0	0	6.892	1.957	0	0
17	0	0	0	0	0	7.04	0	0
18	0	0	0	0	0	0	4.542	-12.4
19	0	0	0	0	0	0	0	4.542

Spectra

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

PPM	Amplitude	Peak Type
3.87014	1.0	standard
4.54203	0.666671	standard
6.88062	0.0484967	standard
6.88358	0.0467984	standard
6.89554	0.178889	standard
6.89864	0.192711	standard
6.90617	0.282456	standard
6.92106	0.0698541	standard
7.0388	0.209649	standard
7.04173	0.209437	standard
3.87014	1.0	standard
4.54203	0.667498	standard
6.90632	0.583092	standard
7.03358	0.285587	standard
3.87014	1.0	standard
4.54203	0.667029	standard
6.90613	0.536049	standard
7.03599	0.237113	standard
3.87014	1.0	standard
4.54203	0.66687	standard
6.9039	0.531779	standard
7.03995	0.239838	standard
3.87014	1.0	standard
4.54203	0.666839	standard
6.90367	0.531911	standard
6.98058	0.0369141	standard
7.0399	0.240476	standard
3.87014	1.0	standard
4.54203	0.666801	standard
6.90345	0.531147	standard
6.96947	0.0342521	standard
7.03993	0.240274	standard
3.87014	1.0	standard
4.54203	0.666681	standard
6.85951	0.023664	standard
6.86532	0.0234523	standard
6.90309	0.502119	standard
6.93974	0.0301182	standard
7.0388	0.227706	standard
3.87014	1.0	standard
4.54203	0.666643	standard
6.8714	0.0324987	standard
6.87567	0.0313502	standard
6.90407	0.386408	standard
6.92936	0.0431693	standard
7.0385	0.220993	standard
7.04185	0.21499	standard
3.87014	1.0	standard
4.54203	0.666692	standard
6.87725	0.0409764	standard
6.88072	0.0393724	standard
6.89612	0.19936	standard
6.89969	0.230712	standard
6.9055	0.312608	standard
6.92412	0.0572031	standard
7.03864	0.214656	standard
7.04189	0.211351	standard
3.87014	1.0	standard
4.54203	0.66667	standard
6.88062	0.0485008	standard
6.88358	0.0468014	standard
6.89554	0.178849	standard
6.89864	0.192668	standard
6.90617	0.282422	standard
6.92106	0.0698689	standard
7.0388	0.209623	standard
7.04173	0.209412	standard
3.87014	1.0	standard
4.54203	0.66667	standard
6.88285	0.0544809	standard
6.88542	0.0531489	standard
6.89527	0.168404	standard
6.89783	0.175785	standard
6.90668	0.266036	standard
6.91905	0.0808006	standard
7.03896	0.208689	standard
7.04155	0.207322	standard
3.87014	1.0	standard
4.54203	0.666669	standard
6.8843	0.0597692	standard
6.88654	0.0588045	standard
6.89491	0.158288	standard
6.89726	0.162867	standard
6.90713	0.254057	standard
6.91773	0.0901455	standard
7.03914	0.208457	standard
7.04134	0.208454	standard
3.87014	1.0	standard
4.54203	0.666668	standard
6.88487	0.0615803	standard
6.88706	0.0608929	standard
6.8948	0.155657	standard
6.89697	0.159352	standard
6.90733	0.248774	standard
6.91723	0.0940833	standard
7.03916	0.206829	standard
7.04132	0.206832	standard
3.87014	1.0	standard
4.54203	0.666669	standard
6.88547	0.0640969	standard
6.88746	0.0636079	standard
6.89468	0.151851	standard
6.89678	0.154952	standard
6.90748	0.245219	standard
6.91679	0.0980834	standard
7.03925	0.208112	standard
7.04122	0.208111	standard
3.87014	1.0	standard
4.54203	0.666668	standard
6.88623	0.0672517	standard
6.88807	0.0670587	standard
6.89456	0.148026	standard
6.89639	0.150193	standard
6.90778	0.237525	standard
6.916	0.104607	standard
7.03933	0.206226	standard
7.04115	0.206225	standard
3.87014	1.0	standard
4.54203	0.666668	standard
6.88662	0.0688483	standard
6.88838	0.0688608	standard
6.89446	0.145876	standard
6.8962	0.147679	standard
6.90788	0.234191	standard
6.9157	0.107408	standard
7.03937	0.206155	standard
7.04111	0.206154	standard
3.87014	1.0	standard
4.54203	0.666668	standard
6.88692	0.0703738	standard
6.88858	0.07052	standard
6.89435	0.144098	standard
6.89601	0.145599	standard
6.90802	0.231697	standard
6.91546	0.110276	standard
7.03941	0.205806	standard
7.04106	0.205805	standard
3.87014	1.0	standard
4.54203	0.666668	standard
6.88739	0.072161	standard
6.889	0.0725811	standard
6.89425	0.141702	standard
6.89572	0.14274	standard
6.90822	0.226464	standard
6.91501	0.114635	standard
7.03951	0.206801	standard
7.04097	0.2068	standard
3.87014	1.0	standard
4.54203	0.666667	standard
6.88829	0.0785665	standard
6.88948	0.0791817	standard
6.89392	0.135036	standard
6.89524	0.135409	standard
6.90862	0.218161	standard
6.91432	0.122124	standard
7.03958	0.203807	standard
7.0409	0.203917	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Hydroxy-3-methoxybenzyl-alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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