5-Phenylpentanoic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01954
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
5-Phenylpentanoic acid	solute	100mM
D2O	solvent	100.0%
DSS	reference	0.01mg/mL
sodium phosphate	buffer	50mM
sodium azide	cytocide	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	17	18	19	20	21	22	23	24	25	26
14	7.246	7.346	7.726	0	0	0	0	0	0	0	0	0	0
15	0	7.355	1.335	0	0	0	0	7.725	0	0	0	0	0
16	0	0	7.354	0	0	0	0	0	7.74	0	0	0	0
17	0	0	0	1.621	-10.428	9.556	5.085	0	0	7.461	6.716	0	0
18	0	0	0	0	1.587	5.218	9.424	0	0	7.314	7.468	0	0
19	0	0	0	0	0	1.573	-15.084	0	0	0	0	7.293	7.128
20	0	0	0	0	0	0	1.595	0	0	0	0	7.295	7.214
21	0	0	0	0	0	0	0	7.302	1.452	0	0	0	0
22	0	0	0	0	0	0	0	0	7.3	0	0	0	0
23	0	0	0	0	0	0	0	0	0	2.643	-12.682	0	0
24	0	0	0	0	0	0	0	0	0	0	2.643	0	0
25	0	0	0	0	0	0	0	0	0	0	0	2.199	-12.4
26	0	0	0	0	0	0	0	0	0	0	0	0	2.199

Spectra

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

PPM	Amplitude	Peak Type
1.51211	0.00435712	standard
1.52847	0.0126471	standard
1.54744	0.042105	standard
1.55866	0.105467	standard
1.561	0.104149	standard
1.57227	0.332247	standard
1.57587	0.341965	standard
1.58461	0.672636	standard
1.59065	0.530428	standard
1.5972	0.636816	standard
1.61097	0.384554	standard
1.61986	0.154563	standard
1.62436	0.153433	standard
1.63199	0.112142	standard
1.64536	0.0618846	standard
1.66054	0.0159308	standard
2.18546	0.320186	standard
2.19084	0.298873	standard
2.19921	0.750964	standard
2.20769	0.270459	standard
2.2123	0.343942	standard
2.60567	0.0103881	standard
2.6301	0.338183	standard
2.6434	0.714323	standard
2.64973	0.305446	standard
2.65747	0.311048	standard
7.23077	0.197716	standard
7.24543	0.435464	standard
7.26013	0.337692	standard
7.29263	0.587472	standard
7.30764	1.0	standard
7.34114	0.631464	standard
7.35586	0.766983	standard
7.37094	0.283659	standard
1.58886	0.252841	standard
1.6511	0.211417	standard
1.74817	0.17979	standard
1.86961	0.0518421	standard
1.92455	0.0416951	standard
2.0526	0.0940281	standard
2.19837	0.163272	standard
2.36464	0.0643963	standard
2.48997	0.093795	standard
2.64428	0.153925	standard
7.3118	1.0	standard
1.58776	0.313684	standard
1.63458	0.232703	standard
1.70353	0.168716	standard
1.79531	0.0345201	standard
1.87823	0.0197341	standard
1.96314	0.0120561	standard
2.102	0.0879471	standard
2.11321	0.0879031	standard
2.19945	0.178191	standard
2.28559	0.0712961	standard
2.53733	0.0907411	standard
2.64428	0.172612	standard
2.75802	0.0576841	standard
7.07004	0.00978413	standard
7.31283	1.0	standard
1.553	0.22853	standard
1.58972	0.364186	standard
1.62938	0.253208	standard
1.67825	0.178126	standard
1.7484	0.0340011	standard
1.91831	0.00553213	standard
1.97931	0.00956513	standard
2.13314	0.0958221	standard
2.19975	0.211811	standard
2.26189	0.0883692	standard
2.406	0.00849513	standard
2.42733	0.00791312	standard
2.56169	0.100196	standard
2.64417	0.198909	standard
2.73292	0.0718721	standard
7.11934	0.0156381	standard
7.15901	0.0212761	standard
7.31474	1.00001	standard
7.46074	0.0193371	standard
7.49154	0.016348	standard
1.557	0.247669	standard
1.59007	0.383646	standard
1.6287	0.266843	standard
1.66904	0.181991	standard
1.73159	0.035103	standard
1.94945	0.00446313	standard
2.00519	0.00899312	standard
2.19977	0.227504	standard
2.25455	0.0965094	standard
2.43507	0.00698112	standard
2.45262	0.00713612	standard
2.57018	0.105516	standard
2.64414	0.211732	standard
2.72324	0.079455	standard
7.1369	0.0182771	standard
7.16854	0.0251881	standard
7.21565	0.0583701	standard
7.31594	1.0	standard
7.45171	0.0224941	standard
7.47234	0.0205521	standard
1.56092	0.265587	standard
1.59003	0.397849	standard
1.6272	0.281845	standard
1.66105	0.184179	standard
1.7175	0.035964	standard
2.02463	0.00886713	standard
2.19981	0.241652	standard
2.24881	0.103359	standard
2.45748	0.00639812	standard
2.47186	0.00682212	standard
2.57712	0.109884	standard
2.64414	0.223181	standard
2.71531	0.086235	standard
7.15068	0.0209023	standard
7.18054	0.0283761	standard
7.22039	0.0664871	standard
7.31695	1.0	standard
7.441	0.0260181	standard
7.45786	0.0245241	standard
1.58693	0.617195	standard
1.60085	0.537034	standard
1.61275	0.481996	standard
1.63626	0.204595	standard
1.69216	0.0224353	standard
1.73828	0.00498013	standard
2.11365	0.011409	standard
2.16534	0.180873	standard
2.19952	0.471417	standard
2.22519	0.203008	standard
2.60926	0.187139	standard
2.61652	0.19969	standard
2.6441	0.427012	standard
2.67937	0.181396	standard
7.20604	0.0772041	standard
7.23961	0.225175	standard
7.27659	0.469471	standard
7.31389	1.0	standard
7.32628	0.814744	standard
7.35846	0.320377	standard
7.36389	0.314419	standard
7.39892	0.100325	standard
1.54034	0.060868	standard
1.54633	0.0640011	standard
1.56296	0.25122	standard
1.57063	0.344863	standard
1.58508	0.67556	standard
1.59305	0.683589	standard
1.60279	0.557369	standard
1.60691	0.572381	standard
1.64605	0.0875162	standard
1.66585	0.0332793	standard
1.69615	0.00793612	standard
2.1762	0.241134	standard
2.18997	0.299506	standard
2.19909	0.567422	standard
2.21495	0.242025	standard
2.21925	0.248858	standard
2.25625	0.0121042	standard
2.5889	0.0138845	standard
2.62054	0.23915	standard
2.6232	0.237831	standard
2.64393	0.521048	standard
2.66706	0.23409	standard
7.21998	0.131844	standard
7.24353	0.319369	standard
7.26725	0.320343	standard
7.28591	0.421075	standard
7.31087	1.0001	standard
7.33425	0.646936	standard
7.35854	0.529848	standard
7.38318	0.17564	standard
1.51684	0.00902302	standard
1.53873	0.0331567	standard
1.55189	0.0850126	standard
1.56818	0.304553	standard
1.58489	0.639502	standard
1.59361	0.656186	standard
1.6009	0.548878	standard
1.61067	0.369412	standard
1.62628	0.139509	standard
1.63525	0.0999558	standard
1.6527	0.0483808	standard
1.6706	0.0126861	standard
2.18185	0.273066	standard
2.19906	0.655302	standard
2.20922	0.262593	standard
2.21503	0.294177	standard
2.59684	0.0106556	standard
2.60418	0.0155154	standard
2.62775	0.289191	standard
2.64378	0.609566	standard
2.66107	0.276131	standard
7.22672	0.169556	standard
7.24485	0.381933	standard
7.263	0.326796	standard
7.29014	0.515118	standard
7.30899	1.00014	standard
7.33843	0.630129	standard
7.35672	0.665264	standard
7.37545	0.232234	standard
1.51216	0.00435722	standard
1.5285	0.0126615	standard
1.54741	0.0421511	standard
1.55871	0.105935	standard
1.56092	0.104428	standard
1.57228	0.331544	standard
1.57592	0.341782	standard
1.58461	0.672264	standard
1.59065	0.530253	standard
1.5972	0.636797	standard
1.61097	0.384366	standard
1.61989	0.154577	standard
1.62434	0.153995	standard
1.632	0.112085	standard
1.64536	0.0618866	standard
1.66056	0.016005	standard
2.18546	0.320247	standard
2.19084	0.298831	standard
2.19921	0.751235	standard
2.20769	0.270388	standard
2.2123	0.343961	standard
2.60563	0.01041	standard
2.6301	0.338219	standard
2.6434	0.714438	standard
2.64978	0.305133	standard
2.65745	0.311998	standard
7.23077	0.197768	standard
7.24543	0.435542	standard
7.2601	0.336605	standard
7.29263	0.587576	standard
7.30764	1.0	standard
7.34114	0.63161	standard
7.35586	0.767227	standard
7.37089	0.282415	standard
1.52292	0.00497628	standard
1.53615	0.0147364	standard
1.54096	0.013661	standard
1.55519	0.0567183	standard
1.56401	0.126381	standard
1.56666	0.143952	standard
1.57643	0.37769	standard
1.57764	0.380508	standard
1.58549	0.598726	standard
1.59507	0.481866	standard
1.5998	0.501006	standard
1.61133	0.3024	standard
1.6203	0.182789	standard
1.62924	0.127986	standard
1.64056	0.0713248	standard
1.65375	0.0205863	standard
1.66518	0.00471137	standard
2.18768	0.351095	standard
2.19155	0.324751	standard
2.19922	0.765541	standard
2.21043	0.395263	standard
2.22444	0.022869	standard
2.61809	0.0242408	standard
2.63205	0.383507	standard
2.64327	0.746437	standard
2.65112	0.30136	standard
2.65507	0.346879	standard
7.23342	0.222361	standard
7.24576	0.483873	standard
7.25805	0.346101	standard
7.29429	0.640435	standard
7.30665	1.0	standard
7.3431	0.641397	standard
7.3554	0.855097	standard
7.36796	0.331503	standard
1.53062	0.0057104	standard
1.5412	0.016875	standard
1.5456	0.0169132	standard
1.55689	0.0657323	standard
1.56851	0.167547	standard
1.57733	0.439859	standard
1.58725	0.605075	standard
1.59195	0.488239	standard
1.59467	0.423023	standard
1.59674	0.426731	standard
1.6021	0.361706	standard
1.6072	0.215154	standard
1.61228	0.257133	standard
1.6201	0.182971	standard
1.62756	0.146549	standard
1.63727	0.0800117	standard
1.64865	0.0247308	standard
1.6586	0.00514708	standard
2.18935	0.389616	standard
2.19183	0.319887	standard
2.19918	0.780135	standard
2.20903	0.437405	standard
2.22167	0.021384	standard
2.61479	0.010252	standard
2.62102	0.0237089	standard
2.63362	0.424174	standard
2.64325	0.765442	standard
2.64917	0.287383	standard
2.65102	0.309215	standard
2.65331	0.388296	standard
2.66066	0.041959	standard
7.23533	0.247541	standard
7.24594	0.533257	standard
7.25656	0.360523	standard
7.29543	0.686968	standard
7.30591	1.00042	standard
7.34455	0.657001	standard
7.35511	0.923543	standard
7.36593	0.367842	standard
1.53367	0.00610084	standard
1.54354	0.0178151	standard
1.5472	0.018975	standard
1.5589	0.0730331	standard
1.56413	0.0896653	standard
1.56878	0.18207	standard
1.57791	0.463106	standard
1.58233	0.470272	standard
1.58731	0.637662	standard
1.59176	0.455855	standard
1.5944	0.423593	standard
1.59636	0.435282	standard
1.59996	0.28294	standard
1.60349	0.334768	standard
1.61278	0.25429	standard
1.61983	0.185079	standard
1.62686	0.155433	standard
1.63598	0.0836014	standard
1.64655	0.025837	standard
1.65601	0.005329	standard
2.19005	0.407277	standard
2.19204	0.33409	standard
2.19918	0.799043	standard
2.20843	0.452655	standard
2.21699	0.0324415	standard
2.62241	0.0238283	standard
2.63421	0.442727	standard
2.64325	0.784486	standard
2.65259	0.406951	standard
7.23607	0.258687	standard
7.246	0.556656	standard
7.25596	0.369872	standard
7.29589	0.703993	standard
7.30563	1.00019	standard
7.34517	0.665408	standard
7.35503	0.968242	standard
7.3651	0.38937	standard
1.53634	0.00651075	standard
1.54603	0.0187987	standard
1.54872	0.0212255	standard
1.55585	0.0463216	standard
1.5601	0.0796149	standard
1.56468	0.0946176	standard
1.56956	0.189676	standard
1.57831	0.468557	standard
1.58217	0.467933	standard
1.58726	0.670526	standard
1.59053	0.423771	standard
1.5959	0.462117	standard
1.59962	0.26896	standard
1.60419	0.331473	standard
1.61288	0.260568	standard
1.61977	0.177763	standard
1.62628	0.164869	standard
1.63108	0.0796021	standard
1.63488	0.0881882	standard
1.64473	0.0271435	standard
1.65378	0.00557237	standard
2.19065	0.423225	standard
2.19236	0.357023	standard
2.19917	0.816459	standard
2.2079	0.467653	standard
2.21588	0.0318362	standard
2.63478	0.459707	standard
2.63844	0.290827	standard
2.64324	0.806761	standard
2.65195	0.4244	standard
7.23674	0.272626	standard
7.24606	0.576343	standard
7.25537	0.377357	standard
7.29629	0.713638	standard
7.30533	1.00021	standard
7.34566	0.675825	standard
7.35494	0.999225	standard
7.36437	0.411314	standard
1.54075	0.00682807	standard
1.55155	0.0237254	standard
1.56141	0.0851391	standard
1.56597	0.0952997	standard
1.57015	0.16862	standard
1.57403	0.165731	standard
1.58147	0.450488	standard
1.58752	0.629867	standard
1.59496	0.418212	standard
1.59861	0.266326	standard
1.60524	0.251165	standard
1.60883	0.140469	standard
1.61272	0.226939	standard
1.61733	0.162255	standard
1.62001	0.171963	standard
1.62232	0.146081	standard
1.62535	0.177118	standard
1.63309	0.0927576	standard
1.64156	0.0273652	standard
1.65	0.00569016	standard
2.19158	0.418593	standard
2.19916	0.796275	standard
2.20702	0.470771	standard
2.21452	0.0297802	standard
2.63564	0.465871	standard
2.64322	0.785679	standard
2.65094	0.42408	standard
7.23785	0.274051	standard
7.24614	0.57634	standard
7.25445	0.367579	standard
7.2969	0.686232	standard
7.30487	0.919185	standard
7.34657	0.654508	standard
7.35482	1.00044	standard
7.36324	0.41979	standard
1.54263	0.00703435	standard
1.55279	0.0257068	standard
1.56208	0.0874153	standard
1.56639	0.0939766	standard
1.57033	0.165064	standard
1.58092	0.454109	standard
1.58785	0.625212	standard
1.59107	0.35003	standard
1.59483	0.364485	standard
1.59831	0.274384	standard
1.60599	0.202904	standard
1.60858	0.148167	standard
1.61274	0.203696	standard
1.6174	0.15211	standard
1.61991	0.175961	standard
1.6222	0.143291	standard
1.62495	0.181352	standard
1.63229	0.0951993	standard
1.64026	0.0273369	standard
1.64848	0.00581714	standard
2.192	0.424756	standard
2.19917	0.800131	standard
2.20664	0.470215	standard
2.21387	0.0293723	standard
2.63602	0.4741	standard
2.64321	0.786206	standard
2.64821	0.295706	standard
2.65056	0.426165	standard
7.2383	0.275129	standard
7.24619	0.576434	standard
7.25405	0.363611	standard
7.29715	0.671308	standard
7.30468	0.883309	standard
7.34696	0.645691	standard
7.35479	1.00039	standard
7.36275	0.419054	standard
1.54428	0.00716783	standard
1.5539	0.0280976	standard
1.56272	0.0881667	standard
1.56675	0.0930736	standard
1.57062	0.1617	standard
1.58097	0.446417	standard
1.58789	0.614203	standard
1.59135	0.348898	standard
1.59508	0.327923	standard
1.59804	0.263803	standard
1.60316	0.160653	standard
1.60475	0.161616	standard
1.6071	0.165577	standard
1.61328	0.179213	standard
1.6177	0.14714	standard
1.61989	0.170244	standard
1.62209	0.141203	standard
1.62461	0.184089	standard
1.63163	0.0971347	standard
1.63919	0.0272999	standard
1.64703	0.00590737	standard
2.19231	0.423971	standard
2.19919	0.808471	standard
2.20628	0.466215	standard
2.21328	0.0285461	standard
2.63636	0.471528	standard
2.6432	0.794775	standard
2.65019	0.426688	standard
7.23874	0.275809	standard
7.2462	0.573477	standard
7.25371	0.358009	standard
7.2974	0.64756	standard
7.30448	0.844512	standard
7.34729	0.633384	standard
7.35474	1.0001	standard
7.36231	0.425048	standard
1.54711	0.00764168	standard
1.55576	0.0330393	standard
1.56391	0.09392	standard
1.56734	0.092689	standard
1.57075	0.162947	standard
1.58106	0.393818	standard
1.5869	0.502757	standard
1.58802	0.510575	standard
1.59149	0.362728	standard
1.59476	0.282453	standard
1.59766	0.249965	standard
1.60241	0.146117	standard
1.60831	0.154529	standard
1.61099	0.108318	standard
1.61395	0.175404	standard
1.61554	0.173563	standard
1.61778	0.141964	standard
1.61989	0.169657	standard
1.62199	0.140905	standard
1.62412	0.189384	standard
1.62617	0.128987	standard
1.63041	0.100473	standard
1.63341	0.0430802	standard
1.63735	0.0261161	standard
1.64475	0.00632637	standard
2.19298	0.431099	standard
2.19923	0.815445	standard
2.2057	0.46672	standard
2.21217	0.0278933	standard
2.62905	0.0244661	standard
2.63693	0.479626	standard
2.64317	0.812074	standard
2.64954	0.426945	standard
7.23943	0.278993	standard
7.24625	0.579836	standard
7.25306	0.351895	standard
7.29789	0.615826	standard
7.30412	0.783158	standard
7.34788	0.624534	standard
7.35465	1.00003	standard
7.36152	0.435903	standard
1.55138	0.00825593	standard
1.55692	0.02219	standard
1.55871	0.0356475	standard
1.56074	0.0218448	standard
1.5647	0.0911342	standard
1.56571	0.100452	standard
1.5685	0.0933615	standard
1.5713	0.172777	standard
1.57835	0.300251	standard
1.5803	0.292417	standard
1.58528	0.413661	standard
1.58688	0.385238	standard
1.58883	0.403589	standard
1.59115	0.353229	standard
1.59228	0.308882	standard
1.59437	0.264561	standard
1.59681	0.250342	standard
1.60068	0.119064	standard
1.60186	0.112883	standard
1.6059	0.0985242	standard
1.60737	0.0751913	standard
1.61033	0.116584	standard
1.61575	0.177106	standard
1.61814	0.130748	standard
1.61986	0.170258	standard
1.62132	0.134957	standard
1.62335	0.190467	standard
1.62518	0.140622	standard
1.62856	0.105647	standard
1.63183	0.0412374	standard
1.63355	0.0265205	standard
1.63524	0.0266695	standard
1.64088	0.00736078	standard
2.19401	0.445564	standard
2.19927	0.85895	standard
2.20476	0.468501	standard
2.21083	0.0267702	standard
2.63155	0.0238294	standard
2.63781	0.493739	standard
2.64314	0.844376	standard
2.64852	0.43258	standard
7.24052	0.283656	standard
7.24631	0.583462	standard
7.2521	0.346962	standard
7.29768	0.542283	standard
7.29873	0.557882	standard
7.30338	0.688633	standard
7.30442	0.6718	standard
7.34885	0.604832	standard
7.35458	1.00048	standard
7.3604	0.453183	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Phenylpentanoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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