2-Phenylbutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01243
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
2-phenylbutyric acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	23	21	19	18	20	22
13	0.882	-12.5	-12.5	7.332	7.332	0	0	0	0	0	0
14	0	0.882	-12.5	7.332	7.332	0	0	0	0	0	0
15	0	0	0.882	7.332	7.332	0	0	0	0	0	0
16	0	0	0	1.962	-13.203	8.672	0	0	0	0	0
17	0	0	0	0	1.71	6.806	0	0	0	0	0
23	0	0	0	0	0	3.382	0	0	0	0	0
21	0	0	0	0	0	0	7.362	7.992	2.0	0	0
19	0	0	0	0	0	0	0	7.371	7.992	2.0	0
18	0	0	0	0	0	0	0	0	7.288	7.992	2.0
20	0	0	0	0	0	0	0	0	0	7.371	7.992
22	0	0	0	0	0	0	0	0	0	0	7.362

Spectra

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

PPM	Amplitude	Peak Type
0.867588	0.357947	standard
0.882255	0.713679	standard
0.896922	0.367535	standard
1.66774	0.0150097	standard
1.68222	0.0522664	standard
1.69638	0.0847643	standard
1.70932	0.0927108	standard
1.72301	0.100013	standard
1.73728	0.0642643	standard
1.75169	0.0183621	standard
1.91858	0.0181143	standard
1.93341	0.0564099	standard
1.94839	0.0757093	standard
1.94989	0.0741952	standard
1.9602	0.0614942	standard
1.96272	0.0642578	standard
1.96497	0.069372	standard
1.97505	0.0633375	standard
1.9765	0.0640043	standard
1.99151	0.047449	standard
2.00631	0.0148431	standard
3.36688	0.120966	standard
3.38078	0.14833	standard
3.38401	0.148179	standard
3.39791	0.121153	standard
7.26687	0.0258687	standard
7.27544	0.0534357	standard
7.28138	0.0644334	standard
7.2866	0.106408	standard
7.29336	0.094051	standard
7.29854	0.0739532	standard
7.30026	0.0730399	standard
7.30638	0.0653215	standard
7.31538	0.015303	standard
7.35319	0.128101	standard
7.36196	1.00024	standard
7.36855	0.449	standard
7.37428	0.32887	standard
7.39109	0.055693	standard
0.693057	0.0841273	standard
0.871196	0.264619	standard
1.03872	0.193658	standard
1.2975	0.0107541	standard
1.33702	0.011781	standard
1.48	0.0364951	standard
1.52483	0.0365771	standard
1.65665	0.0643941	standard
1.68502	0.0629591	standard
1.80017	0.0721561	standard
1.88359	0.0706442	standard
1.96448	0.058579	standard
2.07809	0.0399171	standard
2.20555	0.0139271	standard
2.27756	0.0139731	standard
2.40233	0.00611113	standard
2.6019	0.00252712	standard
3.20693	0.0722011	standard
3.39744	0.106734	standard
3.5824	0.042952	standard
7.35087	1.0	standard
0.756363	0.119647	standard
0.874965	0.346387	standard
0.993662	0.209435	standard
1.34283	0.00753213	standard
1.45302	0.0136391	standard
1.55895	0.0337952	standard
1.66687	0.0668723	standard
1.78189	0.110251	standard
1.89938	0.103112	standard
2.0245	0.055729	standard
2.11916	0.0182571	standard
2.15397	0.0167901	standard
2.24463	0.0105871	standard
2.37427	0.00346813	standard
3.26073	0.077314	standard
3.38894	0.103159	standard
3.51481	0.0558044	standard
7.35152	1.0	standard
0.787958	0.155136	standard
0.877905	0.417849	standard
0.968299	0.234688	standard
1.43477	0.00788912	standard
1.51918	0.0191681	standard
1.60136	0.03756	standard
1.6845	0.0677681	standard
1.77116	0.081458	standard
1.80667	0.060679	standard
1.81728	0.059354	standard
1.86088	0.0591794	standard
1.90921	0.07259	standard
1.95024	0.0286403	standard
2.00237	0.049999	standard
2.07452	0.0251901	standard
2.09625	0.0200411	standard
2.16811	0.014981	standard
2.26377	0.00472213	standard
3.2895	0.083007	standard
3.38088	0.103525	standard
3.3898	0.102891	standard
3.48133	0.066194	standard
7.13065	0.00656613	standard
7.35252	1.00001	standard
0.798545	0.172276	standard
0.878815	0.448426	standard
0.959435	0.248083	standard
1.46587	0.008372	standard
1.5417	0.0217281	standard
1.61539	0.0393634	standard
1.68877	0.0689763	standard
1.76608	0.0831302	standard
1.83985	0.0763352	standard
1.91382	0.0766722	standard
1.99587	0.0516384	standard
2.06014	0.0280931	standard
2.14336	0.0171393	standard
2.22787	0.00537313	standard
3.29938	0.0877083	standard
3.3795	0.106168	standard
3.38995	0.105198	standard
3.47017	0.0710249	standard
7.15019	0.00739412	standard
7.35305	1.0	standard
0.80698	0.187101	standard
0.879479	0.473778	standard
0.952202	0.259265	standard
1.49081	0.00886313	standard
1.55961	0.024128	standard
1.6268	0.0421114	standard
1.69218	0.0706913	standard
1.76209	0.0999165	standard
1.83504	0.099761	standard
1.91487	0.079545	standard
1.99111	0.0532656	standard
2.04869	0.030987	standard
2.12382	0.0192252	standard
2.1995	0.00598913	standard
3.30738	0.0908162	standard
3.37884	0.109369	standard
3.38967	0.107834	standard
3.46123	0.0751089	standard
7.16497	0.00800112	standard
7.35359	1.0	standard
0.845093	0.278818	standard
0.881642	0.606156	standard
0.918222	0.323402	standard
1.60241	0.0125456	standard
1.63802	0.0393506	standard
1.67332	0.0623556	standard
1.70496	0.0829649	standard
1.74002	0.09331	standard
1.77573	0.0584071	standard
1.81168	0.0170195	standard
1.857	0.0197072	standard
1.89422	0.0562108	standard
1.93487	0.0735725	standard
1.97268	0.0620042	standard
2.00152	0.0476592	standard
2.039	0.0327321	standard
2.07619	0.0102003	standard
3.34422	0.106049	standard
3.37901	0.129566	standard
3.38656	0.127457	standard
3.42144	0.100791	standard
7.23079	0.0148091	standard
7.24988	0.0313606	standard
7.25976	0.0386393	standard
7.27724	0.0719844	standard
7.29779	0.097885	standard
7.31378	0.0946212	standard
7.32555	0.138176	standard
7.35717	1.00003	standard
7.37624	0.391988	standard
7.42285	0.0208571	standard
0.857647	0.312509	standard
0.88204	0.651536	standard
0.906439	0.343807	standard
1.63889	0.0139573	standard
1.66285	0.046444	standard
1.6865	0.0734939	standard
1.70777	0.0864445	standard
1.73088	0.095433	standard
1.75465	0.0601841	standard
1.77866	0.0166608	standard
1.89082	0.018881	standard
1.91557	0.0563575	standard
1.94071	0.0731046	standard
1.9428	0.072663	standard
1.96026	0.0534065	standard
1.96801	0.0641342	standard
1.98735	0.0545308	standard
2.01229	0.0391111	standard
2.03694	0.0121736	standard
3.35677	0.110733	standard
3.37985	0.136729	standard
3.38519	0.136284	standard
3.40832	0.110604	standard
7.25133	0.0184945	standard
7.26727	0.051707	standard
7.28369	0.0890986	standard
7.29762	0.102936	standard
7.30679	0.0731166	standard
7.31593	0.0898956	standard
7.32869	0.0384193	standard
7.35948	1.00011	standard
7.37254	0.424164	standard
7.4051	0.0346864	standard
0.863889	0.337454	standard
0.882188	0.679075	standard
0.900502	0.351801	standard
1.65703	0.0149286	standard
1.67498	0.0499563	standard
1.69276	0.0791048	standard
1.70876	0.0895133	standard
1.72601	0.0977783	standard
1.74383	0.0618382	standard
1.7619	0.0169991	standard
1.90817	0.0177882	standard
1.92663	0.0548936	standard
1.94541	0.0731641	standard
1.94719	0.0721599	standard
1.96008	0.0574136	standard
1.96335	0.060998	standard
1.96604	0.0660607	standard
1.97857	0.0586353	standard
1.98051	0.0592611	standard
1.99925	0.0441031	standard
2.01771	0.0138559	standard
3.36312	0.115717	standard
3.38044	0.142161	standard
3.38444	0.14216	standard
3.40177	0.115633	standard
7.26108	0.023001	standard
7.27338	0.0575901	standard
7.2857	0.0968775	standard
7.29528	0.0950779	standard
7.3029	0.0700163	standard
7.3103	0.0738306	standard
7.32048	0.0213177	standard
7.36093	1.00008	standard
7.37008	0.43417	standard
7.37482	0.332618	standard
7.39642	0.044875	standard
0.867588	0.357666	standard
0.882255	0.713375	standard
0.89691	0.36669	standard
1.66774	0.0150117	standard
1.68223	0.0530456	standard
1.69638	0.0847083	standard
1.70931	0.0931466	standard
1.72301	0.0999445	standard
1.73727	0.0646376	standard
1.75169	0.0183401	standard
1.91868	0.0181093	standard
1.93348	0.0567593	standard
1.9484	0.0758525	standard
1.9499	0.0744721	standard
1.9602	0.0614212	standard
1.96272	0.0641876	standard
1.96497	0.069302	standard
1.97505	0.0632686	standard
1.9765	0.0639343	standard
1.99151	0.047418	standard
2.00631	0.0148292	standard
3.36692	0.120965	standard
3.38078	0.148491	standard
3.38401	0.148488	standard
3.39787	0.120989	standard
7.26687	0.0258697	standard
7.27544	0.0534337	standard
7.28138	0.0644263	standard
7.2866	0.106411	standard
7.29336	0.094044	standard
7.29854	0.0739412	standard
7.30026	0.0730269	standard
7.30638	0.0653107	standard
7.31538	0.015295	standard
7.35319	0.128079	standard
7.36196	1.00024	standard
7.36855	0.448965	standard
7.37428	0.328846	standard
7.39109	0.055701	standard
0.870065	0.389089	standard
0.882267	0.768831	standard
0.894469	0.393553	standard
1.67488	0.016498	standard
1.68695	0.05769	standard
1.6988	0.0926237	standard
1.70952	0.0985284	standard
1.72099	0.107212	standard
1.73285	0.0693786	standard
1.74485	0.0195424	standard
1.92572	0.0192725	standard
1.93801	0.059853	standard
1.95053	0.0807225	standard
1.95179	0.0793904	standard
1.96023	0.0662714	standard
1.96258	0.0690476	standard
1.96427	0.0740365	standard
1.97273	0.0687666	standard
1.97402	0.0701583	standard
1.98645	0.0513959	standard
1.99877	0.0163093	standard
3.36946	0.13024	standard
3.38104	0.160262	standard
3.38375	0.160294	standard
3.39523	0.130959	standard
7.27064	0.0293242	standard
7.27681	0.056316	standard
7.28171	0.0831503	standard
7.28709	0.119221	standard
7.29236	0.108587	standard
7.29808	0.080996	standard
7.30356	0.0637603	standard
7.31194	0.0118708	standard
7.35455	0.1356	standard
7.36266	1.0002	standard
7.36747	0.486874	standard
7.3737	0.345289	standard
7.38748	0.0681472	standard
0.871848	0.433155	standard
0.882304	0.852059	standard
0.892761	0.436411	standard
1.68003	0.0184922	standard
1.69034	0.063498	standard
1.70048	0.103917	standard
1.70978	0.111198	standard
1.71947	0.118179	standard
1.72961	0.0760887	standard
1.74	0.0213535	standard
1.93077	0.0211067	standard
1.94133	0.0665453	standard
1.95201	0.0879349	standard
1.95322	0.0864493	standard
1.96038	0.0735279	standard
1.96225	0.0757045	standard
1.96389	0.0808954	standard
1.9711	0.0757638	standard
1.9722	0.0777157	standard
1.98286	0.0576932	standard
1.99342	0.0182855	standard
3.37134	0.14465	standard
3.38122	0.17807	standard
3.38347	0.177381	standard
3.39345	0.144904	standard
7.27333	0.034193	standard
7.27813	0.0639886	standard
7.28268	0.0994974	standard
7.28742	0.138417	standard
7.29191	0.12042	standard
7.29715	0.0924408	standard
7.30146	0.0671317	standard
7.30946	0.0102701	standard
7.35565	0.149576	standard
7.36323	1.00036	standard
7.37323	0.374992	standard
7.38497	0.0835966	standard
0.872542	0.46	standard
0.882329	0.903206	standard
0.892067	0.462731	standard
1.68201	0.0197294	standard
1.69165	0.0692859	standard
1.70115	0.110963	standard
1.7098	0.11692	standard
1.71888	0.123804	standard
1.72837	0.0807362	standard
1.73802	0.0225679	standard
1.93285	0.0223018	standard
1.94269	0.0705677	standard
1.95263	0.0929497	standard
1.95373	0.091597	standard
1.96047	0.078246	standard
1.96218	0.0807339	standard
1.96371	0.085765	standard
1.97035	0.0813268	standard
1.9715	0.0829747	standard
1.9814	0.061542	standard
1.99124	0.0195107	standard
3.37204	0.153547	standard
3.3813	0.187828	standard
3.38349	0.187863	standard
3.39265	0.153792	standard
7.27431	0.0369802	standard
7.27871	0.0678858	standard
7.28308	0.107564	standard
7.28755	0.150546	standard
7.29171	0.12401	standard
7.29678	0.099404	standard
7.30067	0.0701366	standard
7.30847	0.00977502	standard
7.35609	0.159187	standard
7.36352	1.00016	standard
7.37314	0.394372	standard
7.38393	0.0928468	standard
0.873136	0.493495	standard
0.882354	0.968101	standard
0.891472	0.494308	standard
1.6838	0.0212427	standard
1.69285	0.0748216	standard
1.7017	0.119985	standard
1.70982	0.123505	standard
1.71836	0.132188	standard
1.72728	0.0850125	standard
1.73623	0.0241123	standard
1.93464	0.0237981	standard
1.94387	0.0752371	standard
1.95316	0.0990552	standard
1.95424	0.0975859	standard
1.96049	0.0854395	standard
1.96212	0.0866691	standard
1.96354	0.09157	standard
1.9698	0.0878008	standard
1.9708	0.0896121	standard
1.9802	0.0660449	standard
1.98946	0.0209747	standard
3.37263	0.163995	standard
3.38128	0.199751	standard
3.38341	0.199768	standard
3.39206	0.164754	standard
7.27521	0.0404772	standard
7.27919	0.0750145	standard
7.28341	0.113515	standard
7.2876	0.1649	standard
7.29139	0.126803	standard
7.2964	0.108346	standard
7.29987	0.0748019	standard
7.30756	0.00945419	standard
7.35648	0.171594	standard
7.36391	1.00008	standard
7.37292	0.423966	standard
7.38305	0.103816	standard
0.874202	0.51057	standard
0.882354	1.0	standard
0.890481	0.509508	standard
1.68677	0.0220849	standard
1.69481	0.0776577	standard
1.70269	0.123519	standard
1.70997	0.130519	standard
1.71749	0.135459	standard
1.72538	0.0875812	standard
1.73336	0.0247074	standard
1.93761	0.0243822	standard
1.94581	0.0767639	standard
1.95413	0.101988	standard
1.95506	0.100467	standard
1.96054	0.0877526	standard
1.96204	0.0886246	standard
1.96334	0.0939183	standard
1.96894	0.0918581	standard
1.96981	0.0936809	standard
1.97812	0.0686832	standard
1.98628	0.02183	standard
3.37372	0.169965	standard
3.38149	0.210308	standard
3.3832	0.210308	standard
3.39097	0.169964	standard
7.2768	0.043499	standard
7.28011	0.0796321	standard
7.28418	0.113119	standard
7.2877	0.176145	standard
7.29094	0.125676	standard
7.29573	0.112911	standard
7.2987	0.0757594	standard
7.30611	0.00773613	standard
7.3571	0.180575	standard
7.36487	0.999591	standard
7.37274	0.438397	standard
7.38162	0.11561	standard
0.874623	0.501231	standard
0.882354	0.984806	standard
0.89006	0.502691	standard
1.68806	0.021832	standard
1.69561	0.0772749	standard
1.70309	0.121498	standard
1.70992	0.126874	standard
1.71709	0.132277	standard
1.72458	0.0855321	standard
1.73217	0.0242412	standard
1.9388	0.023916	standard
1.94664	0.076026	standard
1.95453	0.100655	standard
1.95536	0.0992325	standard
1.96064	0.0867349	standard
1.96204	0.0877826	standard
1.96325	0.0927042	standard
1.9685	0.0904068	standard
1.96935	0.0920187	standard
1.97723	0.0679004	standard
1.985	0.021547	standard
3.37422	0.16737	standard
3.38146	0.203633	standard
3.38323	0.203634	standard
3.39047	0.167401	standard
7.27739	0.04359	standard
7.28045	0.0798661	standard
7.28452	0.107706	standard
7.28778	0.175689	standard
7.29069	0.121789	standard
7.29539	0.111616	standard
7.29822	0.0733698	standard
7.35739	0.180893	standard
7.36511	1.00029	standard
7.37261	0.437536	standard
7.38103	0.117626	standard
0.874995	0.506744	standard
0.882354	0.993212	standard
0.889664	0.506977	standard
1.68915	0.0220851	standard
1.69631	0.0778321	standard
1.70345	0.124398	standard
1.70987	0.126463	standard
1.71673	0.135035	standard
1.72389	0.0856965	standard
1.73108	0.0243943	standard
1.93999	0.0241063	standard
1.94732	0.0759386	standard
1.95478	0.0994831	standard
1.95572	0.0977408	standard
1.96071	0.088406	standard
1.96195	0.0883413	standard
1.96316	0.0931302	standard
1.96815	0.0913864	standard
1.96897	0.0928948	standard
1.97644	0.0689183	standard
1.98381	0.021798	standard
3.37461	0.168867	standard
3.38152	0.206662	standard
3.38312	0.207097	standard
3.39008	0.168793	standard
7.27799	0.0449271	standard
7.28079	0.0821816	standard
7.28491	0.104964	standard
7.28777	0.177076	standard
7.29052	0.122282	standard
7.29508	0.109974	standard
7.29774	0.0726243	standard
7.35762	0.184574	standard
7.3634	0.702457	standard
7.36526	1.00004	standard
7.37252	0.440986	standard
7.38049	0.122346	standard
0.875689	0.510944	standard
0.882354	1.0	standard
0.889019	0.510944	standard
1.69103	0.022337	standard
1.69761	0.0798354	standard
1.70408	0.126472	standard
1.70999	0.127576	standard
1.71617	0.135652	standard
1.72268	0.0863501	standard
1.72919	0.0244914	standard
1.94197	0.0241852	standard
1.94867	0.0764332	standard
1.95544	0.100434	standard
1.95622	0.0989818	standard
1.9608	0.0902911	standard
1.96188	0.0902621	standard
1.96296	0.0938167	standard
1.96751	0.0918803	standard
1.9683	0.0935705	standard
1.97506	0.0699794	standard
1.98182	0.0220579	standard
3.37531	0.170292	standard
3.38155	0.206516	standard
3.38304	0.207645	standard
3.38938	0.170144	standard
7.27898	0.048436	standard
7.28138	0.084328	standard
7.28542	0.106036	standard
7.28789	0.182093	standard
7.29024	0.119669	standard
7.29204	0.0830105	standard
7.2946	0.11243	standard
7.29684	0.0720467	standard
7.35804	0.190148	standard
7.36314	0.642761	standard
7.36535	0.966326	standard
7.37234	0.451147	standard
7.37954	0.130082	standard
0.876704	0.511139	standard
0.882354	1.0	standard
0.887979	0.51053	standard
1.69401	0.022489	standard
1.69958	0.079959	standard
1.70506	0.125513	standard
1.71007	0.129263	standard
1.71529	0.133533	standard
1.72075	0.0851322	standard
1.72632	0.0242722	standard
1.94495	0.0240001	standard
1.95065	0.076119	standard
1.95643	0.10153	standard
1.95699	0.100206	standard
1.96089	0.0889944	standard
1.96194	0.0899083	standard
1.96275	0.0942603	standard
1.9666	0.0917174	standard
1.96723	0.0936628	standard
1.97298	0.0696791	standard
1.97865	0.02223	standard
3.3764	0.169418	standard
3.38174	0.209411	standard
3.38295	0.208388	standard
3.38829	0.170191	standard
7.28047	0.0510432	standard
7.28231	0.0875058	standard
7.28445	0.070905	standard
7.28613	0.108468	standard
7.28798	0.187516	standard
7.28987	0.118999	standard
7.29186	0.0789173	standard
7.29375	0.112205	standard
7.29554	0.0696668	standard
7.35861	0.203071	standard
7.36306	0.554064	standard
7.36572	0.650507	standard
7.37209	0.462338	standard
7.37811	0.141696	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Phenylbutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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