Phenol

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01429
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	8	9	11	12	10
8	6.985	7.945	0	0	6.363
9	0	7.319	8.117	0	0
11	0	0	6.918	0	0
12	0	0	0	6.921	8.236
10	0	0	0	0	7.319

Spectra

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

PPM	Amplitude	Peak Type
-0.758634	1.125e-06	standard
6.90916	0.93538	standard
6.92945	1.0	standard
6.96714	0.286473	standard
6.98521	0.45058	standard
7.00276	0.33379	standard
7.29996	0.615191	standard
7.31907	0.966558	standard
7.33808	0.503828	standard
-0.998368	4.1125e-05	standard
6.80194	0.323934	standard
6.99207	1.0	standard
7.10043	0.555196	standard
7.1846	0.742194	standard
7.36483	0.290978	standard
7.51648	0.116847	standard
-0.994202	1.9125e-05	standard
6.84192	0.451181	standard
6.97476	1.0	standard
7.07634	0.374744	standard
7.21734	0.579797	standard
7.34573	0.387198	standard
7.45608	0.158158	standard
-0.979225	1.1125e-05	standard
6.86263	0.531889	standard
6.96374	1.0	standard
7.05964	0.31996	standard
7.2378	0.5296	standard
7.33366	0.472321	standard
7.42198	0.197158	standard
-0.967818	9.125e-06	standard
6.86954	0.571295	standard
6.96038	1.0	standard
7.05308	0.314319	standard
7.24517	0.529193	standard
7.33011	0.520699	standard
7.41032	0.218779	standard
-0.984482	8.125e-06	standard
6.87496	0.622928	standard
6.9074	0.314052	standard
6.95684	1.0	standard
7.04752	0.318641	standard
7.25132	0.542647	standard
7.32784	0.578212	standard
7.4008	0.243213	standard
-0.729969	2.125e-06	standard
6.89821	0.776082	standard
6.93926	1.0	standard
6.98278	0.36711	standard
7.01894	0.293909	standard
7.28245	0.533098	standard
7.32079	0.744914	standard
7.35846	0.357001	standard
-0.482004	1.125e-06	standard
6.90554	0.893429	standard
6.93268	1.00004	standard
6.96076	0.279317	standard
6.98498	0.414821	standard
7.00829	0.317096	standard
7.29401	0.581106	standard
7.31951	0.878102	standard
7.34479	0.444588	standard
-0.758238	1.125e-06	standard
6.90915	0.935349	standard
6.92945	1.0	standard
6.96714	0.286461	standard
6.98521	0.450614	standard
7.00276	0.333786	standard
7.29996	0.615197	standard
7.31907	0.966559	standard
7.33808	0.503812	standard
6.91137	0.903275	standard
6.92734	0.945236	standard
6.97086	0.294197	standard
6.98528	0.463319	standard
6.99935	0.337234	standard
7.30359	0.622126	standard
7.31889	1.00007	standard
7.3341	0.534588	standard
6.91321	0.850765	standard
6.92533	0.869883	standard
6.92704	0.861525	standard
6.97333	0.294794	standard
6.98539	0.461401	standard
6.99705	0.332577	standard
7.306	0.617517	standard
7.3188	1.00019	standard
7.33144	0.539689	standard
6.91272	0.780081	standard
6.91474	0.793933	standard
6.92411	0.819908	standard
6.92642	0.805994	standard
6.97511	0.295211	standard
6.98534	0.460209	standard
6.99547	0.327361	standard
7.30778	0.611861	standard
7.3187	1.00025	standard
7.32956	0.543565	standard
6.91299	0.763195	standard
6.91525	0.780322	standard
6.92369	0.809453	standard
6.92611	0.792908	standard
6.97581	0.297468	standard
6.98542	0.457959	standard
6.99478	0.328307	standard
7.30848	0.609164	standard
7.31867	1.00002	standard
7.32882	0.550355	standard
6.9132	0.742763	standard
6.91562	0.76252	standard
6.9232	0.78118	standard
6.92591	0.761087	standard
6.9764	0.296722	standard
6.98536	0.461941	standard
6.99418	0.325672	standard
7.30912	0.607444	standard
7.31865	1.0	standard
7.32818	0.552179	standard
6.91369	0.712472	standard
6.91631	0.737349	standard
6.92264	0.759643	standard
6.92539	0.735448	standard
6.97739	0.296313	standard
6.98538	0.469277	standard
6.99329	0.322183	standard
7.31016	0.602169	standard
7.31866	1.0	standard
7.32709	0.547039	standard
6.91384	0.695287	standard
6.91665	0.724488	standard
6.92235	0.747741	standard
6.92523	0.720434	standard
6.97788	0.300422	standard
6.98547	0.459074	standard
6.9928	0.322476	standard
7.31059	0.602745	standard
7.31865	1.0	standard
7.32665	0.555995	standard
6.91412	0.692981	standard
6.91686	0.724259	standard
6.92208	0.738323	standard
6.92506	0.706602	standard
6.97827	0.303182	standard
6.98554	0.461839	standard
6.9925	0.316156	standard
7.31099	0.598505	standard
7.31863	1.00009	standard
7.32625	0.554499	standard
6.91437	0.678589	standard
6.9173	0.715823	standard
6.92175	0.715887	standard
6.92469	0.67874	standard
6.97887	0.301577	standard
6.98549	0.462138	standard
6.99181	0.313958	standard
7.31163	0.58528	standard
7.31861	1.00066	standard
7.32551	0.565751	standard
6.91492	0.650519	standard
6.91794	0.704277	standard
6.92111	0.704309	standard
6.92413	0.650613	standard
6.97985	0.305261	standard
6.98539	0.460064	standard
6.99082	0.305877	standard
7.31273	0.567121	standard
7.31861	1.0009	standard
7.32448	0.56642	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Phenol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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