5-Aminovaleric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01798
	Temperature	298 K
	pH	7.4
	InChI	InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H
	pKa	4.27
	pKa	10.77
	Note 1	15,16?13,14
	Note 2	9,10?11,12

Sample description:

Compound	Type	Concentration
5-Aminovaleric aci	Solute	20mM
D2O	Solvent	100%
sodium phosphate	Buffer	200mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	12	15	16	13	14
9	1.658	-14.042	10.179	5.573	0	0	7.103	7.103
10	0	1.658	5.573	10.179	0	0	7.103	7.103
11	0	0	1.621	-14.487	7.427	7.427	0	0
12	0	0	0	1.621	7.427	7.427	0	0
15	0	0	0	0	2.221	-14.117	0	0
16	0	0	0	0	0	2.221	0	0
13	0	0	0	0	0	0	2.221	-14.939
14	0	0	0	0	0	0	0	2.221

Spectra

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

PPM	Amplitude	Peak Type
1.58559	0.0200713	standard
1.5906	0.0306686	standard
1.60023	0.0711909	standard
1.60493	0.085093	standard
1.60991	0.0871375	standard
1.61597	0.124441	standard
1.6196	0.158627	standard
1.62436	0.139033	standard
1.63056	0.230538	standard
1.63373	0.23842	standard
1.63973	0.229086	standard
1.64517	0.262937	standard
1.6483	0.231879	standard
1.65445	0.148758	standard
1.65943	0.158697	standard
1.66256	0.120947	standard
1.66838	0.091433	standard
1.67352	0.0914998	standard
1.67784	0.0702293	standard
1.68774	0.032913	standard
1.69217	0.0227173	standard
2.17873	0.00364002	standard
2.18249	0.00541801	standard
2.18617	0.0056091	standard
2.19613	0.0145414	standard
2.20731	0.484634	standard
2.22128	1.00004	standard
2.23537	0.452068	standard
2.25989	0.005054	standard
1.15616	0.00801513	standard
1.19018	0.00989013	standard
1.4247	0.144841	standard
1.54574	0.413831	standard
1.58775	0.496463	standard
1.63921	0.738899	standard
1.70545	0.697643	standard
1.78319	0.684452	standard
1.91109	0.215003	standard
2.08169	0.597579	standard
2.11425	0.544467	standard
2.14502	0.513716	standard
2.22376	1.0	standard
2.3558	0.276123	standard
2.38066	0.242734	standard
1.28044	0.00638312	standard
1.30444	0.00852812	standard
1.33767	0.0112621	standard
1.38622	0.022632	standard
1.51601	0.195026	standard
1.57309	0.456211	standard
1.63437	0.780404	standard
1.68571	0.597755	standard
1.74234	0.429564	standard
1.7486	0.427196	standard
1.84268	0.102795	standard
1.88144	0.0927121	standard
1.90898	0.0764142	standard
1.95649	0.0470421	standard
2.07571	0.160784	standard
2.12218	0.491261	standard
2.16465	0.461202	standard
2.22528	1.0	standard
2.32343	0.295226	standard
1.36797	0.007479	standard
1.38503	0.008588	standard
1.41543	0.0121301	standard
1.43842	0.0224921	standard
1.48784	0.0392463	standard
1.54214	0.218855	standard
1.59008	0.482383	standard
1.63288	0.802095	standard
1.66037	0.464419	standard
1.68066	0.561907	standard
1.72234	0.372205	standard
1.79679	0.0656984	standard
1.83156	0.053945	standard
1.86742	0.0278885	standard
1.92019	0.0141543	standard
1.98552	0.026801	standard
2.0168	0.0227013	standard
2.10962	0.134165	standard
2.1431	0.441613	standard
2.16922	0.390672	standard
2.18582	0.433074	standard
2.22547	1.0	standard
2.25692	0.340362	standard
2.26731	0.362756	standard
2.28652	0.290415	standard
2.30384	0.275593	standard
2.44469	0.00747613	standard
2.47881	0.00502213	standard
1.39768	0.00763825	standard
1.41166	0.00849125	standard
1.44176	0.012625	standard
1.45806	0.0223463	standard
1.47107	0.0180871	standard
1.50299	0.0395851	standard
1.55306	0.220559	standard
1.5958	0.477456	standard
1.63384	0.765301	standard
1.65895	0.438509	standard
1.67769	0.548282	standard
1.71409	0.339892	standard
1.75531	0.06868	standard
1.77627	0.0556123	standard
1.81378	0.0492004	standard
1.8454	0.0241834	standard
1.89063	0.00771613	standard
1.95233	0.00872212	standard
1.99518	0.0185003	standard
2.01015	0.0214903	standard
2.03733	0.0194342	standard
2.06609	0.0306511	standard
2.09456	0.0537411	standard
2.12073	0.125477	standard
2.15066	0.423679	standard
2.17393	0.360614	standard
2.18843	0.420513	standard
2.22496	1.0	standard
2.2611	0.358454	standard
2.27783	0.275792	standard
2.29677	0.263246	standard
2.36459	0.025353	standard
2.44965	0.00483312	standard
1.42128	0.00789013	standard
1.43299	0.00854113	standard
1.47398	0.0231731	standard
1.48794	0.0178632	standard
1.51591	0.0394957	standard
1.56187	0.216627	standard
1.60045	0.474344	standard
1.63465	0.732846	standard
1.6587	0.410063	standard
1.67403	0.543096	standard
1.70756	0.311314	standard
1.74775	0.063513	standard
1.79921	0.0464774	standard
1.82725	0.0210814	standard
1.97355	0.00571312	standard
2.01581	0.0159204	standard
2.03063	0.018381	standard
2.05424	0.01754	standard
2.08342	0.028991	standard
2.10362	0.049917	standard
2.12992	0.119327	standard
2.15694	0.413881	standard
2.17676	0.338537	standard
2.1912	0.409247	standard
2.22443	1.0	standard
2.25507	0.347624	standard
2.29087	0.261564	standard
2.35011	0.025849	standard
2.37476	0.0129022	standard
2.4006	0.008339	standard
2.42624	0.00476812	standard
1.52597	0.012373	standard
1.52958	0.0124786	standard
1.54737	0.0325998	standard
1.56875	0.0467239	standard
1.58441	0.0845413	standard
1.5918	0.104269	standard
1.60597	0.224361	standard
1.60983	0.222168	standard
1.62081	0.563248	standard
1.62883	0.366289	standard
1.63715	0.536413	standard
1.64013	0.543597	standard
1.65691	0.636559	standard
1.67131	0.246468	standard
1.69313	0.0961862	standard
1.70598	0.0566161	standard
1.72979	0.0394423	standard
1.7441	0.0174821	standard
1.7475	0.0179912	standard
2.1071	0.00679702	standard
2.12216	0.0141543	standard
2.13184	0.0117273	standard
2.13854	0.0136901	standard
2.17107	0.0772472	standard
2.18704	0.429159	standard
2.19341	0.362567	standard
2.20037	0.267907	standard
2.22184	1.00004	standard
2.25726	0.338708	standard
2.27353	0.0571531	standard
2.30611	0.00985833	standard
2.31232	0.007894	standard
1.55961	0.0145313	standard
1.57108	0.0289716	standard
1.58654	0.0487691	standard
1.59527	0.0781711	standard
1.60195	0.089675	standard
1.61204	0.156746	standard
1.62092	0.192993	standard
1.62712	0.406001	standard
1.63653	0.386802	standard
1.64122	0.415968	standard
1.6515	0.427923	standard
1.65974	0.212141	standard
1.66583	0.169971	standard
1.67514	0.102617	standard
1.68285	0.0852791	standard
1.69024	0.0551092	standard
1.69825	0.0321103	standard
1.70673	0.0341529	standard
1.71652	0.018172	standard
2.15075	0.006693	standard
2.157	0.008507	standard
2.16302	0.00966778	standard
2.17124	0.0133687	standard
2.1798	0.0251302	standard
2.19826	0.439781	standard
2.21003	0.198509	standard
2.22148	1.00003	standard
2.24496	0.38482	standard
2.26409	0.0218848	standard
2.27275	0.010644	standard
2.27988	0.00744306	standard
2.28613	0.00624806	standard
1.57599	0.0175256	standard
1.58332	0.0310822	standard
1.59496	0.0603673	standard
1.60151	0.0809427	standard
1.60689	0.0806554	standard
1.61573	0.141909	standard
1.61928	0.157073	standard
1.62556	0.18973	standard
1.63189	0.303873	standard
1.6342	0.282096	standard
1.63972	0.342848	standard
1.64409	0.297521	standard
1.64679	0.291611	standard
1.65317	0.206366	standard
1.65861	0.172463	standard
1.66206	0.142509	standard
1.67067	0.0854812	standard
1.67675	0.0892985	standard
1.68284	0.0614212	standard
1.686	0.0457102	standard
1.69483	0.0348463	standard
1.70122	0.0207699	standard
2.16372	0.00372216	standard
2.1711	0.00617528	standard
2.17582	0.00744457	standard
2.18112	0.00737504	standard
2.20386	0.46951	standard
2.22133	1.00039	standard
2.23887	0.423881	standard
2.26672	0.0066015	standard
2.27359	0.00489688	standard
1.58559	0.0200592	standard
1.59063	0.0306876	standard
1.60026	0.0709913	standard
1.60492	0.0849588	standard
1.60991	0.0871592	standard
1.61596	0.12414	standard
1.61958	0.159562	standard
1.62436	0.139046	standard
1.63056	0.230516	standard
1.63373	0.238374	standard
1.63973	0.229054	standard
1.64517	0.262896	standard
1.6483	0.231851	standard
1.65445	0.148735	standard
1.65943	0.158689	standard
1.66256	0.120947	standard
1.66838	0.0914419	standard
1.67352	0.091511	standard
1.67784	0.0702334	standard
1.68774	0.032918	standard
1.69217	0.0227194	standard
2.17873	0.00363702	standard
2.18249	0.00541001	standard
2.18629	0.00563545	standard
2.19615	0.0145342	standard
2.20731	0.484652	standard
2.22128	1.00003	standard
2.23534	0.453276	standard
2.25604	0.00545962	standard
2.25989	0.005049	standard
1.59185	0.0227647	standard
1.59552	0.031445	standard
1.60379	0.0828213	standard
1.60761	0.0839851	standard
1.61183	0.072835	standard
1.61322	0.0669777	standard
1.61691	0.111929	standard
1.61943	0.159122	standard
1.6239	0.121109	standard
1.63	0.184224	standard
1.63199	0.170606	standard
1.63688	0.153563	standard
1.63877	0.142287	standard
1.64045	0.145103	standard
1.6425	0.149265	standard
1.64691	0.17564	standard
1.64887	0.186885	standard
1.65494	0.124534	standard
1.6592	0.163518	standard
1.66226	0.106998	standard
1.66581	0.081697	standard
1.67114	0.0920378	standard
1.67463	0.0803787	standard
1.68298	0.0327661	standard
1.6862	0.0246003	standard
2.18606	0.00376001	standard
2.19096	0.0045308	standard
2.20957	0.496609	standard
2.22127	1.00001	standard
2.23305	0.45572	standard
2.25132	0.00447802	standard
2.25636	0.0036066	standard
1.59617	0.0253769	standard
1.59906	0.0326729	standard
1.60637	0.0967305	standard
1.60938	0.0897958	standard
1.61313	0.0719776	standard
1.61714	0.129288	standard
1.61955	0.164557	standard
1.62348	0.12471	standard
1.62929	0.166375	standard
1.63375	0.0823866	standard
1.63897	0.142442	standard
1.64054	0.146789	standard
1.64572	0.0950424	standard
1.64942	0.175355	standard
1.65552	0.136187	standard
1.65937	0.165748	standard
1.6619	0.119747	standard
1.66542	0.0751138	standard
1.66939	0.0979606	standard
1.6722	0.0948148	standard
1.67953	0.033312	standard
1.68198	0.0263787	standard
2.19352	0.0036222	standard
2.2112	0.515726	standard
2.22127	1.00001	standard
2.23144	0.461636	standard
2.24866	0.00367703	standard
1.59797	0.0257133	standard
1.60045	0.0328371	standard
1.60745	0.100162	standard
1.61012	0.0918536	standard
1.61369	0.0661784	standard
1.61727	0.128317	standard
1.61949	0.16759	standard
1.62342	0.122237	standard
1.6287	0.171366	standard
1.63316	0.081328	standard
1.6378	0.0994358	standard
1.63976	0.123521	standard
1.64152	0.102211	standard
1.64625	0.0794151	standard
1.65001	0.177232	standard
1.65543	0.12531	standard
1.65934	0.180354	standard
1.66171	0.122203	standard
1.66472	0.0743493	standard
1.66869	0.0990097	standard
1.67116	0.0983954	standard
1.67815	0.0334315	standard
1.68032	0.0274028	standard
2.19421	0.00315613	standard
2.21184	0.519827	standard
2.22127	1.0	standard
2.23078	0.454622	standard
2.24785	0.00323	standard
1.59954	0.0264782	standard
1.60171	0.0329649	standard
1.60836	0.103751	standard
1.61077	0.0923472	standard
1.61408	0.0616027	standard
1.6175	0.131569	standard
1.6196	0.179308	standard
1.62324	0.108603	standard
1.62884	0.163609	standard
1.63229	0.0680228	standard
1.63702	0.083195	standard
1.63858	0.076666	standard
1.63959	0.0722275	standard
1.64085	0.076762	standard
1.64231	0.0861606	standard
1.64723	0.0737246	standard
1.6503	0.170164	standard
1.6557	0.111969	standard
1.65918	0.182273	standard
1.66152	0.127	standard
1.66425	0.0689103	standard
1.66806	0.100438	standard
1.67025	0.101852	standard
1.67696	0.0333451	standard
1.67894	0.0282078	standard
2.19471	0.00272616	standard
2.21241	0.52118	standard
2.22128	1.00014	standard
2.23022	0.451266	standard
2.24744	0.00277204	standard
1.60199	0.0294854	standard
1.60377	0.0340411	standard
1.60991	0.109333	standard
1.61184	0.09947	standard
1.61478	0.0584366	standard
1.61792	0.148992	standard
1.61981	0.181197	standard
1.62291	0.108486	standard
1.62748	0.161641	standard
1.63051	0.085101	standard
1.63532	0.0736168	standard
1.63682	0.0612896	standard
1.64247	0.0628159	standard
1.64378	0.077032	standard
1.64849	0.0971954	standard
1.65137	0.169865	standard
1.65606	0.114453	standard
1.65909	0.181735	standard
1.66112	0.141737	standard
1.66373	0.0616834	standard
1.66702	0.105401	standard
1.66884	0.107024	standard
1.67496	0.0348621	standard
1.67647	0.0303727	standard
2.21336	0.53252	standard
2.22129	1.00028	standard
2.22935	0.434804	standard
1.60309	0.0296523	standard
1.60463	0.0340571	standard
1.61057	0.110317	standard
1.6123	0.0981046	standard
1.61508	0.0563086	standard
1.6181	0.149058	standard
1.61987	0.184278	standard
1.62285	0.102473	standard
1.62727	0.188723	standard
1.63077	0.0756171	standard
1.63472	0.0710837	standard
1.63616	0.0560869	standard
1.63853	0.0175241	standard
1.64056	0.0164893	standard
1.64444	0.0739269	standard
1.6486	0.0717665	standard
1.65172	0.192756	standard
1.65609	0.107084	standard
1.65909	0.184472	standard
1.66092	0.144181	standard
1.66347	0.0589385	standard
1.66656	0.106286	standard
1.66824	0.110845	standard
1.67407	0.0345023	standard
1.67548	0.0301106	standard
2.21377	0.525871	standard
2.22128	1.00009	standard
2.22894	0.426045	standard
1.60399	0.03003	standard
1.60542	0.0338783	standard
1.6111	0.109564	standard
1.61272	0.100689	standard
1.61537	0.0546065	standard
1.61829	0.15158	standard
1.61993	0.186806	standard
1.62273	0.095376	standard
1.62714	0.188747	standard
1.63004	0.0576079	standard
1.63177	0.032621	standard
1.63412	0.0659077	standard
1.63568	0.0494372	standard
1.63924	0.012393	standard
1.645	0.067904	standard
1.64709	0.0331052	standard
1.6493	0.0612316	standard
1.6519	0.189241	standard
1.65365	0.0787574	standard
1.65625	0.0987174	standard
1.65901	0.183205	standard
1.66077	0.146692	standard
1.66324	0.057079	standard
1.66617	0.10681	standard
1.6677	0.109232	standard
1.67333	0.0345864	standard
1.67458	0.0308478	standard
2.21413	0.527096	standard
2.22128	1.00008	standard
2.22858	0.421107	standard
1.6056	0.031974	standard
1.60678	0.0354153	standard
1.61212	0.114232	standard
1.61344	0.10634	standard
1.61585	0.0533455	standard
1.61866	0.157568	standard
1.62004	0.189426	standard
1.62257	0.0958144	standard
1.62664	0.182038	standard
1.62906	0.0661326	standard
1.63287	0.0684096	standard
1.63383	0.0544711	standard
1.6354	0.0290417	standard
1.63859	0.00732305	standard
1.64033	0.00688504	standard
1.64389	0.0281516	standard
1.64629	0.0681431	standard
1.65022	0.0731976	standard
1.65244	0.180822	standard
1.65393	0.084421	standard
1.65643	0.0984471	standard
1.65892	0.182297	standard
1.66042	0.15254	standard
1.66284	0.0554579	standard
1.66549	0.112793	standard
1.66677	0.112902	standard
1.67199	0.03613	standard
1.67301	0.0330713	standard
2.21477	0.529691	standard
2.22127	1.00002	standard
2.22799	0.402927	standard
1.60806	0.0354256	standard
1.60888	0.0376877	standard
1.61367	0.120106	standard
1.61454	0.117696	standard
1.61657	0.0528776	standard
1.61918	0.159212	standard
1.62022	0.196763	standard
1.62229	0.0937913	standard
1.62587	0.19602	standard
1.6279	0.0542808	standard
1.63139	0.0729047	standard
1.63614	0.00506991	standard
1.63748	0.00709435	standard
1.64158	0.0073829	standard
1.64265	0.00494611	standard
1.6478	0.07305	standard
1.65145	0.0593954	standard
1.6532	0.183611	standard
1.6546	0.0856498	standard
1.65674	0.0961043	standard
1.65883	0.183294	standard
1.65996	0.157395	standard
1.66211	0.0555112	standard
1.66442	0.121956	standard
1.6653	0.117797	standard
1.66995	0.0394541	standard
1.67059	0.0372545	standard
2.21574	0.544793	standard
2.22127	1.00001	standard
2.22654	0.383561	standard
2.22702	0.393087	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Aminovaleric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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