Butyl 4-hydroxybenzoate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02495
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
	Note 1	22,23?24,25

Sample description:

Compound	Type	Concentration
Butyl 4-hydroxybenzoate	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	18	19	20	21	22	23	24	25	26	27
15	0.937	-14.0	-14.0	8.049	8.049	0	0	0	0	0	0	0	0
16	0	0.937	-14.0	8.049	8.049	0	0	0	0	0	0	0	0
17	0	0	0.937	8.049	8.049	0	0	0	0	0	0	0	0
18	0	0	0	1.446	-14.0	7.586	7.586	0	0	0	0	0	0
19	0	0	0	0	1.446	7.586	7.586	0	0	0	0	0	0
20	0	0	0	0	0	1.741	-14.0	0	0	0	0	7.084	7.084
21	0	0	0	0	0	0	1.741	0	0	0	0	7.084	7.084
22	0	0	0	0	0	0	0	6.932	1.5	8.941	0	0	0
23	0	0	0	0	0	0	0	0	6.932	0	8.941	0	0
24	0	0	0	0	0	0	0	0	0	7.95	1.5	0	0
25	0	0	0	0	0	0	0	0	0	0	7.95	0	0
26	0	0	0	0	0	0	0	0	0	0	0	4.318	-14.0
27	0	0	0	0	0	0	0	0	0	0	0	0	4.318

Spectra

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

PPM	Amplitude	Peak Type
0.923898	0.491669	standard
0.937304	1.0	standard
0.950667	0.522269	standard
1.41372	0.0469686	standard
1.42682	0.197485	standard
1.43986	0.382795	standard
1.45296	0.389313	standard
1.466	0.207291	standard
1.47914	0.0494297	standard
1.71651	0.0983313	standard
1.7287	0.330618	standard
1.7409	0.469469	standard
1.7531	0.310012	standard
1.76533	0.0843111	standard
4.30633	0.347724	standard
4.31812	0.679791	standard
4.32991	0.347972	standard
6.92494	0.565534	standard
6.93971	0.566471	standard
7.9423	0.565761	standard
7.95706	0.565528	standard
0.735509	0.152797	standard
0.936997	1.0	standard
1.07696	0.643949	standard
1.22792	0.315221	standard
1.36668	0.410872	standard
1.47405	0.367886	standard
1.58623	0.508945	standard
1.73407	0.546948	standard
1.90918	0.227738	standard
2.07403	0.0547501	standard
4.15235	0.34725	standard
4.32027	0.68121	standard
4.49593	0.256632	standard
6.80904	0.603217	standard
7.03162	0.917011	standard
7.85038	0.916946	standard
8.07289	0.603221	standard
0.800748	0.221771	standard
0.936659	1.00001	standard
1.04327	0.640576	standard
1.15441	0.138856	standard
1.26642	0.273886	standard
1.38897	0.318957	standard
1.47846	0.276689	standard
1.53161	0.372572	standard
1.62467	0.523586	standard
1.73932	0.514756	standard
1.85512	0.254996	standard
1.97137	0.0635532	standard
4.20655	0.425387	standard
4.31957	0.793134	standard
4.43515	0.336988	standard
6.85298	0.713299	standard
7.00107	0.943023	standard
7.88093	0.943392	standard
8.02903	0.713331	standard
0.835375	0.272182	standard
0.936469	1.00001	standard
1.02122	0.658187	standard
1.2176	0.097624	standard
1.30297	0.236248	standard
1.40199	0.295856	standard
1.49609	0.328433	standard
1.57805	0.344749	standard
1.6572	0.465301	standard
1.74131	0.482895	standard
1.82808	0.259035	standard
1.91645	0.06523	standard
4.23389	0.458256	standard
4.31935	0.834629	standard
4.40506	0.389593	standard
6.87381	0.727829	standard
6.98484	0.898458	standard
7.89716	0.898287	standard
8.00812	0.728014	standard
0.846816	0.296632	standard
0.936288	1.0	standard
1.01309	0.659129	standard
1.23981	0.0861881	standard
1.31724	0.224924	standard
1.40631	0.293124	standard
1.49027	0.334388	standard
1.56466	0.244626	standard
1.57775	0.232411	standard
1.59838	0.233552	standard
1.66476	0.426717	standard
1.74119	0.47886	standard
1.81887	0.260693	standard
1.89875	0.0657973	standard
4.24285	0.46121	standard
4.31924	0.845699	standard
4.39531	0.402202	standard
6.88064	0.719561	standard
6.97933	0.866995	standard
7.90268	0.86699	standard
8.00129	0.719796	standard
0.856486	0.316373	standard
0.936123	1.0	standard
1.00708	0.659192	standard
1.25969	0.0794813	standard
1.32921	0.217096	standard
1.40983	0.297711	standard
1.48555	0.336718	standard
1.55384	0.223145	standard
1.61314	0.208247	standard
1.67357	0.412873	standard
1.74118	0.472483	standard
1.81171	0.254708	standard
1.88409	0.0658158	standard
4.2501	0.45578	standard
4.31914	0.848735	standard
4.38763	0.413131	standard
6.88605	0.707993	standard
6.97479	0.839519	standard
7.90714	0.839216	standard
7.99596	0.708107	standard
0.896411	0.414224	standard
0.9361	1.0	standard
0.975507	0.5784	standard
1.34933	0.05705	standard
1.38729	0.195305	standard
1.42681	0.33784	standard
1.46546	0.344702	standard
1.50421	0.195104	standard
1.54304	0.060687	standard
1.67046	0.115957	standard
1.70583	0.352971	standard
1.74182	0.446502	standard
1.77829	0.271453	standard
1.81505	0.0707131	standard
4.28322	0.387496	standard
4.31835	0.754139	standard
4.35336	0.386532	standard
6.90968	0.60089	standard
6.95408	0.65585	standard
7.92793	0.65585	standard
7.97233	0.601131	standard
0.91013	0.448247	standard
0.936793	1.00001	standard
0.963405	0.550396	standard
1.38127	0.0511252	standard
1.40713	0.196397	standard
1.43317	0.360533	standard
1.4592	0.36401	standard
1.4852	0.197698	standard
1.51147	0.0527563	standard
1.69307	0.106187	standard
1.71715	0.341157	standard
1.74144	0.456579	standard
1.76581	0.28988	standard
1.79024	0.0770439	standard
4.29467	0.362399	standard
4.31819	0.707646	standard
4.34168	0.362108	standard
6.91736	0.571842	standard
6.947	0.604225	standard
7.93501	0.605583	standard
7.96464	0.571825	standard
0.917027	0.46916	standard
0.937084	1.00006	standard
0.957096	0.540858	standard
1.39748	0.0492899	standard
1.41696	0.199228	standard
1.43653	0.372184	standard
1.45609	0.377925	standard
1.47564	0.204053	standard
1.49534	0.0503888	standard
1.7047	0.102341	standard
1.72287	0.337744	standard
1.74115	0.463267	standard
1.75943	0.29881	standard
1.77777	0.0807195	standard
4.3005	0.354403	standard
4.31814	0.691527	standard
4.33581	0.354534	standard
6.92121	0.572716	standard
6.94335	0.579698	standard
7.93865	0.581453	standard
7.9608	0.572696	standard
0.921142	0.482766	standard
0.937222	1.00007	standard
0.953252	0.528486	standard
1.40721	0.0483726	standard
1.42291	0.198692	standard
1.43853	0.376491	standard
1.4542	0.38715	standard
1.46987	0.205398	standard
1.48564	0.0492599	standard
1.71177	0.0998776	standard
1.72635	0.334538	standard
1.741	0.467435	standard
1.75561	0.305674	standard
1.77029	0.0829388	standard
4.30399	0.350345	standard
4.31812	0.683935	standard
4.33227	0.350617	standard
6.92347	0.56925	standard
6.94118	0.570914	standard
7.94082	0.570918	standard
7.95853	0.569797	standard
0.923898	0.491822	standard
0.937304	1.0	standard
0.950667	0.522385	standard
1.41372	0.0469946	standard
1.42682	0.197525	standard
1.43986	0.383029	standard
1.45296	0.389472	standard
1.466	0.207321	standard
1.47914	0.0494567	standard
1.71651	0.0983354	standard
1.7287	0.330502	standard
1.7409	0.470481	standard
1.7531	0.310057	standard
1.76533	0.0842674	standard
4.30633	0.348185	standard
4.31812	0.679838	standard
4.32991	0.348096	standard
6.92494	0.565764	standard
6.93971	0.566701	standard
7.9423	0.565991	standard
7.95706	0.565759	standard
0.925847	0.500663	standard
0.93735	1.00099	standard
0.948813	0.514131	standard
1.41838	0.0469036	standard
1.4296	0.19904	standard
1.4408	0.383676	standard
1.45203	0.394117	standard
1.46322	0.20805	standard
1.47448	0.0490047	standard
1.71995	0.0978091	standard
1.73038	0.329837	standard
1.74084	0.470096	standard
1.7513	0.312903	standard
1.76177	0.0862212	standard
4.30801	0.346879	standard
4.31811	0.677349	standard
4.3282	0.347061	standard
6.92602	0.56467	standard
6.93873	0.561749	standard
7.94328	0.564637	standard
7.95598	0.564637	standard
0.92662	0.500526	standard
0.937356	1.00109	standard
0.948049	0.514375	standard
1.42026	0.0469847	standard
1.43074	0.201455	standard
1.44119	0.385775	standard
1.45165	0.392298	standard
1.46209	0.208673	standard
1.47259	0.0489208	standard
1.72134	0.097242	standard
1.73105	0.328702	standard
1.74082	0.471922	standard
1.75058	0.316926	standard
1.76038	0.0869592	standard
4.30865	0.347403	standard
4.31811	0.67794	standard
4.32753	0.34723	standard
6.92642	0.564809	standard
6.93823	0.563953	standard
7.94378	0.56725	standard
7.95559	0.564774	standard
0.927292	0.502694	standard
0.937386	1.00017	standard
0.947414	0.513429	standard
1.42194	0.0468657	standard
1.43173	0.199205	standard
1.4415	0.387435	standard
1.45134	0.391505	standard
1.46111	0.206794	standard
1.47101	0.0497853	standard
1.72252	0.0959771	standard
1.73165	0.325206	standard
1.74081	0.469396	standard
1.74997	0.317797	standard
1.75909	0.0869503	standard
4.30925	0.346115	standard
4.31809	0.675122	standard
4.32694	0.345334	standard
6.92681	0.561799	standard
6.93794	0.561799	standard
7.94407	0.561799	standard
7.95519	0.561799	standard
0.928458	0.505377	standard
0.937403	1.0	standard
0.9463	0.514176	standard
1.42462	0.0462427	standard
1.43336	0.201262	standard
1.44207	0.3875	standard
1.45081	0.392869	standard
1.45951	0.208375	standard
1.46823	0.0495276	standard
1.7245	0.0945092	standard
1.73264	0.32604	standard
1.74078	0.470486	standard
1.74892	0.317657	standard
1.75706	0.0880979	standard
4.31024	0.346029	standard
4.31808	0.675204	standard
4.32597	0.344837	standard
6.9274	0.562927	standard
6.93724	0.561897	standard
7.94466	0.562764	standard
7.9546	0.562764	standard
0.92891	0.506366	standard
0.937403	1.0	standard
0.945851	0.512165	standard
1.42581	0.0464049	standard
1.43405	0.200467	standard
1.44229	0.390634	standard
1.4506	0.393644	standard
1.45881	0.208664	standard
1.46714	0.0494183	standard
1.72535	0.0948924	standard
1.73304	0.324906	standard
1.74077	0.471121	standard
1.74849	0.32204	standard
1.75617	0.0883559	standard
4.31064	0.346385	standard
4.31807	0.676786	standard
4.32555	0.345811	standard
6.9277	0.563618	standard
6.93705	0.560691	standard
7.94495	0.564667	standard
7.9543	0.564667	standard
0.929356	0.508033	standard
0.937403	1.0	standard
0.945432	0.512762	standard
1.4268	0.0463727	standard
1.43467	0.202098	standard
1.44251	0.392573	standard
1.45038	0.394713	standard
1.45821	0.206999	standard
1.46605	0.0487388	standard
1.72614	0.0944143	standard
1.73343	0.324263	standard
1.74075	0.47162	standard
1.74809	0.320737	standard
1.75538	0.0887942	standard
4.31103	0.346192	standard
4.31807	0.675434	standard
4.32521	0.34573	standard
6.92789	0.561724	standard
6.93675	0.56496	standard
7.94515	0.561589	standard
7.95411	0.56159	standard
0.931244	0.509287	standard
0.937452	1.00386	standard
0.943624	0.512603	standard
1.43136	0.0469949	standard
1.43738	0.204722	standard
1.44341	0.394552	standard
1.44947	0.393232	standard
1.4555	0.204163	standard
1.46159	0.0486393	standard
1.72947	0.0926094	standard
1.73511	0.322223	standard
1.74076	0.475667	standard
1.74637	0.322299	standard
1.75196	0.0907909	standard
4.31262	0.34583	standard
4.31807	0.675261	standard
4.32352	0.345385	standard
6.92898	0.559604	standard
6.93577	0.559604	standard
7.94624	0.56535	standard
7.95302	0.559543	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Butyl 4-hydroxybenzoate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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