4-Phenylbutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01295
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
	Note 1	22,23?20,21
	Note 2	Ethanol 5.3328,3.5544,1.1105

Sample description:

Compound	Type	Concentration
4-phenylbutyric acid	Solute	Saturated1
ethanol	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	18	19	15	22	23	16	17	20	21
13	7.131	6.876	1.481	1.481	8.151	0	0	0	0	0	0
14	0	7.231	7.5	0	1.481	0	0	0	0	0	0
18	0	0	7.156	1.481	0	0	0	0	0	0	0
19	0	0	0	7.156	7.5	0	0	0	0	0	0
15	0	0	0	0	7.231	0	0	0	0	0	0
22	0	0	0	0	0	2.633	-12.4	7.69	7.69	0	0
23	0	0	0	0	0	0	2.633	7.69	7.69	0	0
16	0	0	0	0	0	0	0	1.895	-12.4	7.279	7.279
17	0	0	0	0	0	0	0	0	1.895	7.279	7.279
20	0	0	0	0	0	0	0	0	0	2.258	-12.4
21	0	0	0	0	0	0	0	0	0	0	2.258

Spectra

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

PPM	Amplitude	Peak Type
1.86492	0.123378	standard
1.87983	0.465487	standard
1.89475	0.714789	standard
1.9097	0.5133	standard
1.92459	0.153123	standard
2.2439	0.546198	standard
2.25844	0.978025	standard
2.27293	0.469847	standard
2.61762	0.522822	standard
2.63296	0.983392	standard
2.64832	0.493022	standard
7.11534	0.170788	standard
7.13106	0.362865	standard
7.14726	0.864442	standard
7.1621	1.0002	standard
7.21785	0.714644	standard
7.23266	0.986073	standard
7.24746	0.367354	standard
1.43735	0.00602112	standard
1.71929	0.035258	standard
1.8455	0.0632601	standard
1.88865	0.0692471	standard
2.14093	0.204258	standard
2.25832	0.156067	standard
2.48357	0.117239	standard
2.63446	0.154482	standard
2.81416	0.0465171	standard
7.18113	1.0	standard
1.60349	0.00905912	standard
1.65437	0.0126461	standard
1.76526	0.0443101	standard
1.86951	0.0920631	standard
1.998	0.10361	standard
2.10488	0.0790793	standard
2.16921	0.15558	standard
2.26099	0.163077	standard
2.37094	0.052164	standard
2.40392	0.0426221	standard
2.52645	0.118391	standard
2.63618	0.178049	standard
2.76099	0.0648531	standard
6.93723	0.00782012	standard
7.18093	1.00001	standard
7.42404	0.00837012	standard
1.68353	0.0133011	standard
1.71185	0.016542	standard
1.79224	0.0639041	standard
1.87899	0.129466	standard
1.96973	0.124201	standard
2.04487	0.0549961	standard
2.06396	0.05838	standard
2.18196	0.172472	standard
2.26125	0.192466	standard
2.3462	0.0656551	standard
2.54857	0.147964	standard
2.63621	0.223511	standard
2.73099	0.090146	standard
7.01767	0.0180421	standard
7.02511	0.0179771	standard
7.18001	1.0	standard
7.32753	0.0211941	standard
7.37157	0.0141791	standard
1.70982	0.0162461	standard
1.73144	0.0193591	standard
1.80365	0.0777772	standard
1.88195	0.154256	standard
1.96208	0.142213	standard
2.03247	0.0569802	standard
2.04841	0.059054	standard
2.18842	0.188692	standard
2.26123	0.219666	standard
2.33773	0.07741	standard
2.55618	0.167346	standard
2.63597	0.257305	standard
2.72035	0.106901	standard
7.03513	0.0240761	standard
7.17861	1.0	standard
7.31818	0.029422	standard
7.35277	0.018601	standard
1.73069	0.019638	standard
1.74721	0.0225923	standard
1.81295	0.0932391	standard
1.88424	0.181026	standard
1.95631	0.162243	standard
2.02186	0.0603474	standard
2.03495	0.0615542	standard
2.19415	0.207077	standard
2.26119	0.251183	standard
2.3308	0.0920212	standard
2.56263	0.187354	standard
2.63567	0.293101	standard
2.71168	0.12536	standard
7.04708	0.030388	standard
7.17702	1.0	standard
7.22483	0.213036	standard
7.30933	0.036631	standard
7.33676	0.0247861	standard
1.81872	0.0611901	standard
1.85533	0.25146	standard
1.89237	0.428512	standard
1.92933	0.338412	standard
1.9664	0.1039	standard
2.22384	0.374341	standard
2.25982	0.583855	standard
2.2959	0.25207	standard
2.59572	0.354846	standard
2.63376	0.619657	standard
2.67198	0.290502	standard
7.08993	0.079772	standard
7.10371	0.084995	standard
7.12838	0.361624	standard
7.13806	0.445775	standard
7.16906	1.0	standard
7.20259	0.65934	standard
7.23603	0.362104	standard
7.27364	0.128593	standard
1.84442	0.0915821	standard
1.86912	0.357374	standard
1.89394	0.579615	standard
1.91875	0.435532	standard
1.94356	0.131098	standard
2.23478	0.468156	standard
2.25895	0.790069	standard
2.28306	0.362293	standard
2.60774	0.447669	standard
2.63324	0.809599	standard
2.65876	0.392188	standard
7.10414	0.11984	standard
7.10973	0.100605	standard
7.13011	0.33406	standard
7.14448	0.60161	standard
7.15643	0.494434	standard
7.16535	1.00005	standard
7.21039	0.691147	standard
7.23524	0.687274	standard
7.25932	0.23158	standard
1.85727	0.111115	standard
1.87584	0.426107	standard
1.89452	0.664521	standard
1.91315	0.480697	standard
1.93176	0.145368	standard
2.24046	0.518938	standard
2.2586	0.907864	standard
2.27673	0.429308	standard
2.61388	0.492358	standard
2.63305	0.918064	standard
2.65221	0.457338	standard
7.11114	0.149317	standard
7.1148	0.120203	standard
7.13068	0.348741	standard
7.14757	0.83208	standard
7.16332	1.00001	standard
7.21493	0.713512	standard
7.23341	0.874415	standard
7.25182	0.311058	standard
1.86492	0.123367	standard
1.87984	0.466085	standard
1.89475	0.716334	standard
1.9097	0.513362	standard
1.92459	0.153129	standard
2.2439	0.546214	standard
2.25844	0.978095	standard
2.27293	0.469879	standard
2.61762	0.522829	standard
2.63296	0.982709	standard
2.6483	0.493396	standard
7.11533	0.169952	standard
7.11801	0.13413	standard
7.13106	0.362897	standard
7.14726	0.864483	standard
7.1621	1.0002	standard
7.21785	0.714668	standard
7.23266	0.986239	standard
7.24746	0.367436	standard
1.87002	0.127781	standard
1.88245	0.471152	standard
1.89491	0.715388	standard
1.90735	0.504227	standard
1.91979	0.148346	standard
2.2462	0.53702	standard
2.25835	0.975907	standard
2.27044	0.475107	standard
2.62012	0.509634	standard
2.63291	0.977703	standard
2.64569	0.500686	standard
7.11811	0.176486	standard
7.13119	0.357853	standard
7.14298	0.337839	standard
7.14889	0.695686	standard
7.15054	0.711902	standard
7.16125	0.952628	standard
7.21994	0.678809	standard
7.23225	1.00004	standard
7.2446	0.391566	standard
1.87367	0.128037	standard
1.8843	0.473209	standard
1.89499	0.704548	standard
1.90567	0.494311	standard
1.91633	0.145238	standard
2.24792	0.525326	standard
2.2583	0.962076	standard
2.26862	0.478076	standard
2.62193	0.500551	standard
2.63289	0.960944	standard
2.64386	0.493429	standard
7.12003	0.179059	standard
7.13147	0.351676	standard
7.1412	0.283918	standard
7.14295	0.243608	standard
7.15006	0.672299	standard
7.15153	0.698903	standard
7.16058	0.913191	standard
7.22144	0.656377	standard
7.232	1.0003	standard
7.24264	0.405756	standard
1.87516	0.129573	standard
1.88505	0.472452	standard
1.89502	0.704548	standard
1.90498	0.486716	standard
1.91494	0.142056	standard
2.24857	0.516818	standard
2.25827	0.960857	standard
2.26792	0.478034	standard
2.62264	0.495972	standard
2.63289	0.957982	standard
2.64312	0.495345	standard
7.12077	0.17984	standard
7.13144	0.349146	standard
7.14057	0.271088	standard
7.15052	0.674142	standard
7.15186	0.700667	standard
7.16038	0.902351	standard
7.22204	0.641702	standard
7.23192	1.00085	standard
7.24184	0.408222	standard
1.87639	0.130452	standard
1.88573	0.474686	standard
1.89505	0.70095	standard
1.90438	0.486467	standard
1.91371	0.142409	standard
2.24916	0.515909	standard
2.25827	0.961372	standard
2.26732	0.479167	standard
2.62329	0.49534	standard
2.63285	0.960752	standard
2.64245	0.496532	standard
7.12146	0.181139	standard
7.13142	0.348178	standard
7.14	0.266727	standard
7.15095	0.682284	standard
7.15216	0.707088	standard
7.1601	0.892625	standard
7.22258	0.640063	standard
7.23182	1.00095	standard
7.24113	0.418492	standard
1.87847	0.129771	standard
1.88677	0.475003	standard
1.89508	0.699238	standard
1.90339	0.483796	standard
1.91168	0.141104	standard
2.25015	0.509713	standard
2.25824	0.955519	standard
2.26628	0.479236	standard
2.62433	0.492873	standard
2.63284	0.954903	standard
2.64136	0.492882	standard
7.12259	0.184061	standard
7.13138	0.343574	standard
7.13915	0.256074	standard
7.15158	0.686335	standard
7.15268	0.710154	standard
7.15979	0.889686	standard
7.22352	0.622718	standard
7.23173	1.00096	standard
7.24002	0.424705	standard
1.87936	0.130191	standard
1.88724	0.473692	standard
1.8951	0.703175	standard
1.90297	0.483742	standard
1.91083	0.140232	standard
2.25055	0.509921	standard
2.25822	0.959485	standard
2.26585	0.482284	standard
2.62477	0.49477	standard
2.63284	0.956947	standard
2.64097	0.493831	standard
7.12303	0.185621	standard
7.13156	0.34639	standard
7.13875	0.253556	standard
7.15176	0.683072	standard
7.1529	0.70346	standard
7.1596	0.879876	standard
7.22392	0.618973	standard
7.23171	1.00093	standard
7.23954	0.43178	standard
1.8802	0.132461	standard
1.88763	0.470756	standard
1.8951	0.698218	standard
1.90258	0.479799	standard
1.91004	0.138724	standard
2.25094	0.50487	standard
2.25822	0.951773	standard
2.26545	0.481218	standard
2.62517	0.490696	standard
2.63284	0.948816	standard
2.64054	0.490018	standard
7.12348	0.186661	standard
7.13154	0.340117	standard
7.1384	0.248617	standard
7.15206	0.688448	standard
7.15301	0.71553	standard
7.15942	0.861432	standard
7.22424	0.614413	standard
7.23166	1.00004	standard
7.2391	0.433881	standard
1.88159	0.132114	standard
1.88832	0.473599	standard
1.89514	0.693724	standard
1.90193	0.474826	standard
1.9087	0.13611	standard
2.25158	0.494698	standard
2.25822	0.946748	standard
2.2648	0.484276	standard
2.62586	0.488518	standard
2.63284	0.944781	standard
2.63983	0.488523	standard
7.12416	0.188045	standard
7.13145	0.338958	standard
7.13781	0.243272	standard
7.15256	0.703943	standard
7.1533	0.725772	standard
7.15917	0.850306	standard
7.22484	0.600563	standard
7.23161	1.00142	standard
7.2384	0.43881	standard
1.88367	0.131728	standard
1.88941	0.473513	standard
1.89516	0.693519	standard
1.9009	0.473598	standard
1.90668	0.135991	standard
2.25257	0.493253	standard
2.25819	0.946622	standard
2.26376	0.486568	standard
2.62695	0.48819	standard
2.63284	0.94326	standard
2.63874	0.488193	standard
7.12531	0.190639	standard
7.13149	0.338709	standard
7.1368	0.238431	standard
7.15313	0.700631	standard
7.15383	0.719799	standard
7.15881	0.843101	standard
7.22583	0.578602	standard
7.23154	1.00095	standard
7.23727	0.452423	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Phenylbutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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