3,4-Dihydro-2(1H)-quinolinone

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04088
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
	Note 1	18,19?16,17
	Note 2	13,15?12,14

Sample description:

Compound	Type	Concentration
3,4-Dihydro-2(1H)-quinolinone	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

	12	13	14	15	16	17	18	19
12	7.097	7.349	7.945	0	0	0	0	0
13	0	7.254	0	7.945	0	0	0	0
14	0	0	7.28	0	0	0	0	0
15	0	0	0	6.939	0	0	0	0
16	0	0	0	0	2.621	-14.0	8.089	8.089
17	0	0	0	0	0	2.621	8.089	8.089
18	0	0	0	0	0	0	2.98	-14.0
19	0	0	0	0	0	0	0	2.98

Spectra

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

PPM	Amplitude	Peak Type
2.60726	0.473072	standard
2.62074	0.996456	standard
2.63423	0.546486	standard
2.96661	0.546545	standard
2.98007	1.00018	standard
2.99353	0.468833	standard
6.93233	0.490509	standard
6.94556	0.530864	standard
7.08429	0.225854	standard
7.09697	0.46692	standard
7.10971	0.300777	standard
7.24154	0.294283	standard
7.25431	0.473426	standard
7.26702	0.264831	standard
7.27401	0.563054	standard
7.28721	0.478509	standard
2.32894	0.0682533	standard
2.44213	0.167456	standard
2.61948	0.612229	standard
2.75485	0.764994	standard
2.84599	0.764998	standard
2.98136	0.612245	standard
3.15873	0.167488	standard
3.2719	0.0682951	standard
6.78925	0.120906	standard
6.90763	0.180097	standard
7.01466	0.506277	standard
7.17147	1.0	standard
7.21311	0.917972	standard
7.34434	0.189707	standard
7.36993	0.188605	standard
7.51589	0.0482651	standard
2.44198	0.131714	standard
2.49574	0.186671	standard
2.54489	0.206693	standard
2.61872	0.701417	standard
2.73026	0.728096	standard
2.87058	0.728099	standard
2.98212	0.701427	standard
3.05595	0.206706	standard
3.10509	0.186686	standard
3.15885	0.131732	standard
6.85645	0.25135	standard
6.99203	0.494266	standard
7.04235	0.258188	standard
7.06376	0.249178	standard
7.17977	1.0	standard
7.23867	0.797301	standard
7.34773	0.228609	standard
7.4166	0.101848	standard
2.49428	0.215467	standard
2.5244	0.26196	standard
2.58196	0.3648	standard
2.61922	0.8699	standard
2.70972	0.80124	standard
2.89112	0.801243	standard
2.98161	0.869906	standard
3.01888	0.364806	standard
3.07644	0.26197	standard
3.10656	0.215478	standard
6.8811	0.395609	standard
6.91333	0.161123	standard
6.98147	0.733863	standard
7.07389	0.340742	standard
7.1153	0.20794	standard
7.16612	0.857982	standard
7.1857	0.775439	standard
7.24653	1.0	standard
7.33272	0.342856	standard
7.36963	0.185691	standard
2.51094	0.232289	standard
2.53432	0.270166	standard
2.59342	0.415575	standard
2.61931	0.856245	standard
2.70135	0.753437	standard
2.89949	0.75344	standard
2.98153	0.85625	standard
3.0074	0.415581	standard
3.06652	0.270173	standard
3.08989	0.232297	standard
6.88844	0.413011	standard
6.97685	0.664662	standard
7.07784	0.35705	standard
7.10843	0.184171	standard
7.15734	0.724479	standard
7.19161	0.655911	standard
7.24939	1.0	standard
7.3274	0.365054	standard
7.35362	0.21328	standard
2.52386	0.245454	standard
2.54228	0.276263	standard
2.61935	0.841947	standard
2.69424	0.710901	standard
2.90665	0.71314	standard
2.98149	0.841921	standard
3.05855	0.276266	standard
3.07698	0.245458	standard
6.89409	0.419517	standard
6.97328	0.641353	standard
7.00765	0.199672	standard
7.0809	0.364784	standard
7.10333	0.180514	standard
7.15343	0.65562	standard
7.1954	0.590558	standard
7.2518	1.0	standard
7.32299	0.384373	standard
2.57894	0.403631	standard
2.61922	0.992524	standard
2.65895	0.663199	standard
2.94188	0.6632	standard
2.98162	0.992525	standard
3.0219	0.403632	standard
6.91846	0.517644	standard
6.95722	0.663686	standard
7.05557	0.201331	standard
7.09309	0.460075	standard
7.13087	0.464358	standard
7.21962	0.439136	standard
7.2619	1.00001	standard
7.30224	0.536543	standard
2.59317	0.439259	standard
2.62004	1.00009	standard
2.64687	0.602533	standard
2.95397	0.602533	standard
2.9808	1.00009	standard
3.00767	0.439259	standard
6.92541	0.505976	standard
6.95166	0.594955	standard
7.07022	0.211086	standard
7.09554	0.485171	standard
7.12086	0.372229	standard
7.23006	0.357145	standard
7.2556	0.538243	standard
7.26818	0.67357	standard
7.28055	0.290492	standard
7.29451	0.489814	standard
2.60028	0.456288	standard
2.62043	0.995419	standard
2.64062	0.574902	standard
2.96017	0.570459	standard
2.98039	1.00023	standard
3.00056	0.456241	standard
6.92891	0.496038	standard
6.94864	0.559922	standard
7.07735	0.21737	standard
7.09637	0.476796	standard
7.11546	0.33322	standard
7.2357	0.320522	standard
7.25484	0.490785	standard
7.27123	0.693886	standard
7.29082	0.477587	standard
2.60449	0.46916	standard
2.62065	1.00038	standard
2.6368	0.557661	standard
2.96403	0.557666	standard
2.98019	1.00043	standard
2.9963	0.465253	standard
6.93096	0.493192	standard
6.9468	0.542928	standard
7.08151	0.22223	standard
7.09677	0.471807	standard
7.11204	0.313805	standard
7.23917	0.304869	standard
7.25448	0.480494	standard
7.27266	0.634349	standard
7.28864	0.478381	standard
2.60726	0.473066	standard
2.62074	0.996456	standard
2.63423	0.546481	standard
2.96661	0.546539	standard
2.98007	1.00018	standard
2.99353	0.468827	standard
6.93233	0.49007	standard
6.94556	0.531159	standard
7.08429	0.225849	standard
7.09697	0.466894	standard
7.10971	0.300743	standard
7.24154	0.294488	standard
7.25431	0.473164	standard
7.26702	0.264709	standard
7.27401	0.562931	standard
7.28721	0.478515	standard
2.60929	0.478278	standard
2.62082	1.00029	standard
2.63239	0.541153	standard
2.96845	0.541154	standard
2.98002	1.00029	standard
2.99154	0.478279	standard
6.93332	0.494673	standard
6.94462	0.524586	standard
7.08617	0.229997	standard
7.09712	0.462909	standard
7.10798	0.294274	standard
7.24328	0.287627	standard
7.2542	0.475744	standard
7.2651	0.250977	standard
7.27486	0.54738	standard
7.28622	0.481565	standard
2.61009	0.477891	standard
2.62084	1.00125	standard
2.63165	0.541235	standard
2.96919	0.541235	standard
2.98	1.00125	standard
2.99075	0.477891	standard
6.93371	0.494707	standard
6.94432	0.521267	standard
7.08696	0.231001	standard
7.09717	0.465872	standard
7.10733	0.290901	standard
7.24397	0.284293	standard
7.25418	0.464644	standard
7.2643	0.248284	standard
7.27521	0.542773	standard
7.28582	0.482034	standard
2.61073	0.481511	standard
2.62084	0.996781	standard
2.63095	0.536625	standard
2.96988	0.536704	standard
2.97997	1.00034	standard
2.99006	0.485232	standard
6.93401	0.492987	standard
6.94395	0.518796	standard
7.08766	0.232672	standard
7.09717	0.459203	standard
7.10674	0.28743	standard
7.24457	0.281583	standard
7.25413	0.467549	standard
7.2637	0.245851	standard
7.27551	0.537373	standard
7.28542	0.482107	standard
2.61192	0.481234	standard
2.62089	1.0	standard
2.62991	0.534826	standard
2.97092	0.534826	standard
2.97995	1.0	standard
2.98892	0.481234	standard
6.93461	0.497938	standard
6.94343	0.51218	standard
7.08875	0.234319	standard
7.09722	0.459612	standard
7.1057	0.283594	standard
7.24556	0.278162	standard
7.25408	0.464853	standard
7.26251	0.248595	standard
7.27606	0.530614	standard
7.28488	0.48189	standard
2.61237	0.486936	standard
2.62089	0.999914	standard
2.62942	0.533505	standard
2.97142	0.533516	standard
2.97995	1.0	standard
2.98842	0.481992	standard
6.93486	0.500337	standard
6.94323	0.508212	standard
7.08924	0.235371	standard
7.09727	0.467134	standard
7.1053	0.282684	standard
7.24605	0.273369	standard
7.25408	0.463802	standard
7.26211	0.248758	standard
7.2763	0.530062	standard
7.28463	0.484161	standard
2.61286	0.487499	standard
2.62089	0.997583	standard
2.62902	0.531305	standard
2.97182	0.531393	standard
2.97992	1.0006	standard
2.98798	0.487405	standard
6.9351	0.501771	standard
6.94303	0.50796	standard
7.08964	0.236614	standard
7.09727	0.463292	standard
7.1049	0.281196	standard
7.2464	0.271865	standard
7.25405	0.465516	standard
7.26172	0.248536	standard
7.2765	0.528211	standard
7.28443	0.485299	standard
2.6147	0.502836	standard
2.62094	1.00363	standard
2.62719	0.519912	standard
2.97365	0.519942	standard
2.9799	1.00386	standard
2.98604	0.503343	standard
6.936	0.504521	standard
6.94214	0.504515	standard
7.09152	0.243479	standard
7.09737	0.474311	standard
7.10322	0.272582	standard
7.24814	0.266481	standard
7.25399	0.47493	standard
7.25983	0.252111	standard
7.27739	0.51969	standard
7.28344	0.491948	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3,4-Dihydro-2(1H)-quinolinone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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