6-Aminohexanoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02784
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
	Note 1	16,17?18,19
	Note 2	12,13?14,15
	Note 3	COSY

Sample description:

Compound	Type	Concentration
6-Aminohexanoic 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

	10	11	16	17	12	13	14	15	18	19
10	1.369	-12.4	0	0	7.749	7.749	7.749	7.749	0	0
11	0	1.369	0	0	7.749	7.749	7.749	7.749	0	0
16	0	0	2.189	-12.4	6.833	6.833	0	0	0	0
17	0	0	0	2.189	6.833	6.833	0	0	0	0
12	0	0	0	0	1.669	-12.4	0	0	0	0
13	0	0	0	0	0	1.669	0	0	0	0
14	0	0	0	0	0	0	1.584	-12.4	7.135	7.135
15	0	0	0	0	0	0	0	1.584	7.135	7.135
18	0	0	0	0	0	0	0	0	2.99	-12.4
19	0	0	0	0	0	0	0	0	0	2.99

Spectra

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

PPM	Amplitude	Peak Type
1.31972	0.00415325	standard
1.33677	0.0880846	standard
1.35226	0.396992	standard
1.36768	0.672362	standard
1.38308	0.487965	standard
1.39835	0.13616	standard
1.55572	0.140568	standard
1.56997	0.460439	standard
1.58461	0.610055	standard
1.59895	0.377679	standard
1.61359	0.122303	standard
1.64137	0.147594	standard
1.65466	0.405222	standard
1.66948	0.5997	standard
1.68273	0.354354	standard
1.69763	0.130175	standard
2.17443	0.511366	standard
2.18903	1.0	standard
2.20364	0.51136	standard
2.97486	0.510279	standard
2.98987	0.999034	standard
3.00487	0.510277	standard
0.626304	0.00353113	standard
0.857706	0.0135401	standard
1.00192	0.0350501	standard
1.11182	0.0538911	standard
1.19692	0.103481	standard
1.41236	0.530508	standard
1.53748	1.0	standard
1.66984	0.526228	standard
1.82591	0.204871	standard
1.90978	0.107472	standard
2.00641	0.404948	standard
2.18907	0.727404	standard
2.37158	0.372396	standard
2.8024	0.368748	standard
2.98986	0.716229	standard
3.17732	0.366274	standard
0.885875	0.00436413	standard
0.986351	0.00677612	standard
1.03842	0.0241003	standard
1.12204	0.0517142	standard
1.19484	0.0933572	standard
1.24894	0.159965	standard
1.3682	0.432968	standard
1.47075	0.913037	standard
1.49975	0.845821	standard
1.58164	1.0	standard
1.67213	0.628792	standard
1.77667	0.270184	standard
1.89629	0.0778723	standard
1.95143	0.0568071	standard
2.06732	0.50117	standard
2.18903	0.967454	standard
2.31073	0.496077	standard
2.86489	0.493031	standard
2.98986	0.96282	standard
3.11483	0.492174	standard
1.01323	0.00415713	standard
1.08276	0.00610812	standard
1.12764	0.02611	standard
1.18257	0.042553	standard
1.21587	0.0701553	standard
1.27735	0.163764	standard
1.29864	0.137465	standard
1.36623	0.373247	standard
1.4406	0.560763	standard
1.50555	0.797587	standard
1.58866	0.982771	standard
1.67103	0.764113	standard
1.7519	0.327933	standard
1.84025	0.0919836	standard
2.09776	0.513826	standard
2.18903	1.0	standard
2.28031	0.512254	standard
2.89614	0.509861	standard
2.98987	0.99699	standard
3.08359	0.509501	standard
1.05519	0.00400413	standard
1.1147	0.00571013	standard
1.1574	0.026921	standard
1.20248	0.0407295	standard
1.23281	0.0774832	standard
1.28674	0.159892	standard
1.36552	0.3542	standard
1.43565	0.505848	standard
1.47567	0.384128	standard
1.51596	0.653054	standard
1.5948	0.855985	standard
1.67004	0.721253	standard
1.74207	0.336469	standard
1.82112	0.0885423	standard
2.1079	0.513159	standard
2.18903	1.0	standard
2.27017	0.512094	standard
2.90655	0.509933	standard
2.98987	0.997436	standard
3.07318	0.509682	standard
1.08851	0.00388212	standard
1.14029	0.00537913	standard
1.18078	0.0282202	standard
1.21857	0.0400962	standard
1.25011	0.0834811	standard
1.2935	0.157517	standard
1.36473	0.343584	standard
1.42843	0.432443	standard
1.47239	0.340895	standard
1.48896	0.346523	standard
1.52985	0.597866	standard
1.6055	0.769995	standard
1.67126	0.693377	standard
1.7367	0.333899	standard
1.80682	0.0888061	standard
2.11602	0.512732	standard
2.18903	1.0	standard
2.26205	0.511972	standard
2.91488	0.509989	standard
2.98987	0.997751	standard
3.06485	0.509808	standard
1.2369	0.00355813	standard
1.28141	0.0464029	standard
1.29188	0.0487363	standard
1.32644	0.245089	standard
1.36339	0.497811	standard
1.39981	0.411434	standard
1.43319	0.143586	standard
1.4419	0.142072	standard
1.46509	0.027758	standard
1.47534	0.0278594	standard
1.51578	0.132717	standard
1.5505	0.48969	standard
1.58563	0.540003	standard
1.63549	0.579974	standard
1.6699	0.621201	standard
1.70526	0.34012	standard
1.74042	0.11015	standard
2.15253	0.511606	standard
2.18903	1.0	standard
2.22554	0.511518	standard
2.95237	0.510207	standard
2.98987	0.998758	standard
3.02736	0.510185	standard
1.28381	0.00375412	standard
1.31281	0.0626964	standard
1.31673	0.0626719	standard
1.34084	0.319066	standard
1.36612	0.59452	standard
1.39123	0.452981	standard
1.415	0.13274	standard
1.41844	0.127399	standard
1.43571	0.017346	standard
1.53758	0.135569	standard
1.56118	0.476589	standard
1.58506	0.566044	standard
1.60923	0.346194	standard
1.62352	0.189191	standard
1.63518	0.163387	standard
1.64604	0.460108	standard
1.66995	0.596721	standard
1.69264	0.349918	standard
1.7169	0.12202	standard
2.1647	0.511442	standard
2.18903	1.0	standard
2.21337	0.511417	standard
2.96487	0.510255	standard
2.98987	0.998942	standard
3.01486	0.510248	standard
1.30643	0.00395212	standard
1.32827	0.0768255	standard
1.34802	0.364827	standard
1.36717	0.6419	standard
1.38627	0.475342	standard
1.40486	0.131468	standard
1.41989	0.0142461	standard
1.54884	0.137529	standard
1.56663	0.463891	standard
1.58481	0.590112	standard
1.60277	0.361036	standard
1.62111	0.120916	standard
1.63464	0.15627	standard
1.65138	0.42647	standard
1.66965	0.604529	standard
1.68632	0.354518	standard
1.70487	0.128705	standard
2.17078	0.51139	standard
2.18903	1.0	standard
2.20729	0.511379	standard
2.97112	0.510272	standard
2.98987	0.999005	standard
3.00861	0.510269	standard
1.31967	0.004152	standard
1.33677	0.0880826	standard
1.35227	0.395323	standard
1.36768	0.672434	standard
1.38304	0.487921	standard
1.39826	0.134044	standard
1.55572	0.140558	standard
1.56997	0.460073	standard
1.58461	0.609687	standard
1.59895	0.377413	standard
1.61359	0.122293	standard
1.64139	0.147356	standard
1.65469	0.405406	standard
1.66948	0.599811	standard
1.68273	0.354119	standard
1.69763	0.130171	standard
2.17443	0.511366	standard
2.18903	1.0	standard
2.20364	0.511361	standard
2.97487	0.510279	standard
2.98987	0.999034	standard
3.00486	0.510278	standard
1.32835	0.00432538	standard
1.34219	0.0952052	standard
1.3551	0.419342	standard
1.36795	0.690455	standard
1.38081	0.497619	standard
1.39362	0.136864	standard
1.56036	0.140566	standard
1.57226	0.45314	standard
1.58446	0.616945	standard
1.59642	0.383855	standard
1.60862	0.125423	standard
1.64593	0.146214	standard
1.65694	0.397577	standard
1.66937	0.600309	standard
1.68037	0.354937	standard
1.69284	0.132596	standard
2.17687	0.511354	standard
2.18903	1.0	standard
2.2012	0.511351	standard
2.97737	0.510284	standard
2.98987	0.99905	standard
3.00236	0.510283	standard
1.33449	0.00449825	standard
1.34606	0.102256	standard
1.35709	0.434541	standard
1.36812	0.702295	standard
1.37915	0.498981	standard
1.39013	0.137205	standard
1.5637	0.140859	standard
1.57391	0.449591	standard
1.58436	0.624964	standard
1.59458	0.390065	standard
1.60506	0.126413	standard
1.64921	0.144925	standard
1.65865	0.393061	standard
1.66929	0.602033	standard
1.6787	0.355705	standard
1.68942	0.133597	standard
2.1786	0.511346	standard
2.18903	1.0	standard
2.19947	0.511345	standard
2.97915	0.510287	standard
2.98987	0.999059	standard
3.00058	0.510286	standard
1.33688	0.00456825	standard
1.34754	0.106222	standard
1.35788	0.443268	standard
1.36819	0.7093	standard
1.37848	0.503228	standard
1.38876	0.139506	standard
1.56503	0.14016	standard
1.57458	0.443931	standard
1.58434	0.623421	standard
1.5939	0.391228	standard
1.60366	0.12799	standard
1.6505	0.144119	standard
1.6593	0.388071	standard
1.66031	0.379759	standard
1.66927	0.601126	standard
1.67804	0.355834	standard
1.68806	0.133732	standard
2.1793	0.511343	standard
2.18903	1.0	standard
2.19877	0.511341	standard
2.97987	0.510286	standard
2.98987	0.999063	standard
2.99986	0.510286	standard
1.33901	0.004639	standard
1.34888	0.108335	standard
1.35857	0.443537	standard
1.36823	0.710901	standard
1.37791	0.504375	standard
1.38752	0.139907	standard
1.56624	0.140863	standard
1.57517	0.447242	standard
1.58431	0.627532	standard
1.59326	0.392013	standard
1.60243	0.128403	standard
1.65168	0.144167	standard
1.65994	0.38963	standard
1.66083	0.38167	standard
1.66925	0.602047	standard
1.67747	0.355863	standard
1.68687	0.133794	standard
2.17991	0.511343	standard
2.18903	1.0	standard
2.19816	0.511341	standard
2.98049	0.510276	standard
2.98987	0.999065	standard
2.99924	0.510276	standard
1.34255	0.00478613	standard
1.35112	0.110788	standard
1.35973	0.457832	standard
1.36831	0.718807	standard
1.3769	0.502782	standard
1.3855	0.138392	standard
1.56819	0.139734	standard
1.57616	0.442286	standard
1.58426	0.628088	standard
1.59223	0.392938	standard
1.60038	0.130073	standard
1.65358	0.142419	standard
1.66092	0.382299	standard
1.66179	0.37633	standard
1.66922	0.600158	standard
1.67654	0.358007	standard
1.67744	0.348428	standard
1.68488	0.135981	standard
2.18092	0.511338	standard
2.18903	1.0	standard
2.19715	0.511337	standard
2.98153	0.51029	standard
2.98987	0.99907	standard
2.9982	0.510289	standard
1.34407	0.004862	standard
1.35206	0.113399	standard
1.36019	0.463637	standard
1.36833	0.722142	standard
1.37648	0.496805	standard
1.38461	0.136777	standard
1.56901	0.140512	standard
1.57655	0.440848	standard
1.58424	0.631143	standard
1.59178	0.397076	standard
1.5995	0.130079	standard
1.65439	0.142128	standard
1.66134	0.377996	standard
1.6622	0.373911	standard
1.6692	0.601988	standard
1.67614	0.359724	standard
1.67694	0.348727	standard
1.68403	0.135468	standard
2.18135	0.511315	standard
2.18903	1.0	standard
2.19672	0.511314	standard
2.98197	0.510276	standard
2.98987	0.999071	standard
2.99776	0.510276	standard
1.35285	0.113443	standard
1.36062	0.463009	standard
1.36835	0.72324	standard
1.3761	0.504529	standard
1.38382	0.140919	standard
1.56976	0.139895	standard
1.57694	0.438918	standard
1.58424	0.631082	standard
1.5914	0.397521	standard
1.59873	0.130427	standard
1.65512	0.141666	standard
1.66173	0.376185	standard
1.66255	0.37285	standard
1.6692	0.601701	standard
1.67578	0.360272	standard
1.67658	0.350235	standard
1.68328	0.136064	standard
2.18173	0.511324	standard
2.18903	1.0	standard
2.19634	0.511323	standard
2.98237	0.510274	standard
2.98987	0.999073	standard
2.99736	0.510275	standard
1.35429	0.116052	standard
1.36136	0.468816	standard
1.36841	0.727934	standard
1.37545	0.504669	standard
1.38243	0.13902	standard
1.57103	0.140056	standard
1.57756	0.434508	standard
1.58421	0.63106	standard
1.59073	0.398766	standard
1.59739	0.131392	standard
1.65639	0.140879	standard
1.6624	0.373204	standard
1.66315	0.370343	standard
1.6692	0.599154	standard
1.67519	0.359061	standard
1.67592	0.349598	standard
1.68201	0.135835	standard
2.1824	0.511336	standard
2.18903	1.0	standard
2.19567	0.511335	standard
2.98305	0.510281	standard
2.98987	0.999075	standard
2.99668	0.51028	standard
1.35653	0.121083	standard
1.3625	0.482696	standard
1.36846	0.732228	standard
1.37442	0.504493	standard
1.38041	0.137743	standard
1.57305	0.13884	standard
1.57858	0.432501	standard
1.58419	0.631352	standard
1.58972	0.404503	standard
1.59534	0.132326	standard
1.65832	0.139665	standard
1.6634	0.365896	standard
1.66406	0.36676	standard
1.66915	0.600301	standard
1.67422	0.362683	standard
1.67487	0.357328	standard
1.67998	0.137764	standard
2.18342	0.511294	standard
2.18903	1.0	standard
2.19465	0.511293	standard
2.9841	0.510281	standard
2.98987	0.999078	standard
2.99563	0.510281	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

6-Aminohexanoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help