4-Hydroxy-benzoic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00484
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
	Note 1	Oscar Li.
	Note 2	Both peaks occur to have more coupling on the outside. bmse000092 doesn't due to a lower field strength.

Sample description:

Compound	Type	Concentration
4-hydroxybenzoic acid	Solute	Saturated1
DMSO	Solvent	100%
TMS	Reference	0.01%

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14
11	7.789	2.723	8.716	0
12	0	7.789	0	8.716
13	0	0	6.821	2.723
14	0	0	0	6.821

Spectra

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

PPM	Amplitude	Peak Type
6.80546	0.10643	standard
6.81242	0.99978	standard
6.81615	0.347916	standard
6.82613	0.348001	standard
6.82986	1.00004	standard
6.83672	0.114934	standard
7.77331	0.11406	standard
7.78028	1.00001	standard
7.78401	0.348059	standard
7.79388	0.34387	standard
7.79772	0.99884	standard
7.80457	0.10726	standard
-0.96395	1.3125e-05	standard
6.61799	0.069002	standard
6.69962	0.642485	standard
6.74806	0.240722	standard
6.87055	0.3168	standard
6.91842	1.0	standard
7.00068	0.1312	standard
7.60936	0.131147	standard
7.69168	0.999708	standard
7.73959	0.316704	standard
7.86197	0.240733	standard
7.91041	0.642486	standard
7.99215	0.0689501	standard
-0.911778	6.125e-06	standard
6.68681	0.0791373	standard
6.74305	0.745425	standard
6.77478	0.272134	standard
6.85697	0.327703	standard
6.88849	0.999889	standard
6.94496	0.122493	standard
7.66517	0.122562	standard
7.72157	1.00001	standard
7.75317	0.327362	standard
7.83535	0.272244	standard
7.86705	0.745624	standard
7.92333	0.0791096	standard
-0.982597	4.125e-06	standard
6.72097	0.0853803	standard
6.76366	0.802133	standard
6.78728	0.289461	standard
6.84904	0.332502	standard
6.87263	0.99986	standard
6.91536	0.118874	standard
7.69467	0.11874	standard
7.7375	1.00001	standard
7.76098	0.33318	standard
7.82274	0.289114	standard
7.84644	0.802197	standard
7.88905	0.0854534	standard
-0.896999	3.125e-06	standard
6.7323	0.0877147	standard
6.77033	0.82199	standard
6.79133	0.29525	standard
6.84627	0.334428	standard
6.86718	0.999802	standard
6.9053	0.117697	standard
7.70473	0.117647	standard
7.74288	1.0	standard
7.76376	0.334683	standard
7.81871	0.295256	standard
7.8397	0.821993	standard
7.87773	0.0877157	standard
-0.676508	2.125e-06	standard
6.74137	0.0896177	standard
6.77568	0.838192	standard
6.79456	0.300103	standard
6.84402	0.336034	standard
6.86279	1.0	standard
6.89721	0.116755	standard
7.71293	0.116919	standard
7.74724	0.99981	standard
7.76613	0.335182	standard
7.81558	0.300316	standard
7.83442	0.838388	standard
7.86876	0.0895677	standard
-0.850977	1.125e-06	standard
6.78169	0.0992181	standard
6.79894	0.914924	standard
6.80832	0.318411	standard
6.83305	0.345831	standard
6.84247	0.999676	standard
6.85981	0.113182	standard
7.75032	0.113417	standard
7.76759	1.00004	standard
7.77697	0.346339	standard
7.80181	0.318353	standard
7.81119	0.914899	standard
7.82845	0.099209	standard
6.7949	0.102529	standard
6.80647	0.942424	standard
6.81269	0.328425	standard
6.82929	0.347412	standard
6.8355	1.00002	standard
6.84708	0.112115	standard
7.76305	0.11212	standard
7.77463	1.00004	standard
7.78085	0.347455	standard
7.79733	0.326112	standard
7.80366	0.941887	standard
7.81513	0.102996	standard
6.80151	0.104402	standard
6.81024	0.985421	standard
6.81493	0.344097	standard
6.82725	0.345416	standard
6.83194	1.00004	standard
6.84068	0.114245	standard
7.76946	0.114919	standard
7.7781	1.00003	standard
7.78279	0.345285	standard
7.7952	0.343964	standard
7.7999	0.9854	standard
7.80852	0.10507	standard
6.80546	0.106412	standard
6.81242	0.99978	standard
6.81615	0.34786	standard
6.82613	0.347945	standard
6.82986	1.00004	standard
6.83672	0.114913	standard
7.77331	0.114039	standard
7.78028	1.00001	standard
7.78401	0.348003	standard
7.79388	0.343816	standard
7.79772	0.99884	standard
7.80457	0.107241	standard
6.80812	0.107186	standard
6.8139	0.999878	standard
6.81695	0.350352	standard
6.82532	0.350411	standard
6.82837	1.00005	standard
6.83416	0.11353	standard
7.77587	0.11344	standard
7.78166	0.998747	standard
7.78483	0.345205	standard
7.79307	0.345148	standard
7.79623	0.998579	standard
7.80201	0.107095	standard
6.80999	0.11104	standard
6.81489	1.00001	standard
6.81757	0.347098	standard
6.8247	0.347098	standard
6.82738	1.00001	standard
6.83228	0.11104	standard
7.77775	0.109851	standard
7.78275	1.00004	standard
7.78543	0.347328	standard
7.79246	0.347328	standard
7.79514	1.00004	standard
7.80014	0.109851	standard
6.81078	0.110601	standard
6.81539	1.00004	standard
6.81787	0.347989	standard
6.8245	0.347989	standard
6.82698	1.00004	standard
6.83159	0.110601	standard
7.77854	0.110601	standard
7.78315	1.00004	standard
7.78563	0.347989	standard
7.79226	0.347989	standard
7.79474	1.00004	standard
7.79935	0.110601	standard
6.81137	0.110541	standard
6.81569	0.998377	standard
6.81808	0.343551	standard
6.8243	0.35034	standard
6.82659	1.00005	standard
6.8309	0.110643	standard
7.77913	0.110541	standard
7.78345	0.998377	standard
7.78584	0.343551	standard
7.79206	0.35034	standard
7.79435	1.00005	standard
7.79866	0.110643	standard
6.81245	0.1093	standard
6.81638	1.00005	standard
6.81837	0.352988	standard
6.82388	0.345069	standard
6.82599	0.998213	standard
6.82982	0.110737	standard
7.78022	0.110702	standard
7.78404	0.998119	standard
7.78615	0.344872	standard
7.79165	0.344872	standard
7.79375	0.998119	standard
7.79758	0.110702	standard
6.81295	0.110619	standard
6.81658	0.998042	standard
6.81859	0.343689	standard
6.82378	0.343689	standard
6.82579	0.998043	standard
6.82942	0.110619	standard
7.78071	0.110656	standard
7.78434	0.998142	standard
7.78635	0.343896	standard
7.79155	0.352092	standard
7.79345	1.00005	standard
7.79719	0.109148	standard
6.81334	0.109318	standard
6.81688	1.00004	standard
6.81868	0.352046	standard
6.82369	0.352046	standard
6.8255	1.00004	standard
6.82903	0.109318	standard
7.78111	0.110883	standard
7.78454	0.997936	standard
7.78645	0.343237	standard
7.79145	0.351869	standard
7.79326	1.00005	standard
7.79669	0.111013	standard
6.81403	0.108792	standard
6.81727	1.00005	standard
6.81888	0.354538	standard
6.82349	0.354538	standard
6.8251	1.00005	standard
6.82834	0.108792	standard
7.7818	0.110496	standard
7.78493	0.997723	standard
7.78666	0.344618	standard
7.79114	0.344618	standard
7.79286	0.997723	standard
7.796	0.110496	standard
6.81522	0.110936	standard
6.81787	1.00004	standard
6.8193	0.347654	standard
6.82307	0.347654	standard
6.8245	1.00004	standard
6.82715	0.110936	standard
7.78288	0.110861	standard
7.78553	0.99983	standard
7.78696	0.347176	standard
7.79083	0.347176	standard
7.79227	0.99983	standard
7.79491	0.110861	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Hydroxy-benzoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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