3,4,6,7-Tetrahydroacridine-1,8(2H,5H)-dione

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03983
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2
	Note 1	contaminant 3.53,3.64
	Note 2	23,24,21,22?25,26,27,28

Sample description:

Compound	Type	Concentration
3,4,6,7-Tetrahydroacridine-1,8(2H,5H)-dione	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

	17	18	19	20	21	22	23	24	25	26	27	28	29
17	2.208	-14.0	0	0	6.697	6.697	0	0	6.697	6.697	0	0	0
18	0	2.208	0	0	6.697	6.697	0	0	6.697	6.697	0	0	0
19	0	0	2.208	-14.0	0	0	6.702	6.702	0	0	6.702	6.702	0
20	0	0	0	2.208	0	0	6.702	6.702	0	0	6.702	6.702	0
21	0	0	0	0	2.767	-14.0	0	0	0	0	0	0	0
22	0	0	0	0	0	2.767	0	0	0	0	0	0	0
23	0	0	0	0	0	0	2.767	-14.0	0	0	0	0	0
24	0	0	0	0	0	0	0	2.767	0	0	0	0	0
25	0	0	0	0	0	0	0	0	3.157	-14.0	0	0	0
26	0	0	0	0	0	0	0	0	0	3.157	0	0	0
27	0	0	0	0	0	0	0	0	0	0	3.157	-14.0	0
28	0	0	0	0	0	0	0	0	0	0	0	3.157	0
29	0	0	0	0	0	0	0	0	0	0	0	0	8.732

Spectra

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

PPM	Amplitude	Peak Type
2.18517	0.135188	standard
2.19631	0.508845	standard
2.20748	0.755383	standard
2.21861	0.508602	standard
2.22977	0.142897	standard
2.7559	0.52065	standard
2.76707	0.997187	standard
2.77819	0.508538	standard
3.14624	0.514596	standard
3.15738	1.00001	standard
3.16854	0.514552	standard
8.73246	0.491198	standard
1.8156	0.047872	standard
1.88141	0.0644551	standard
2.02959	0.243739	standard
2.17864	0.525599	standard
2.34151	0.555618	standard
2.4558	0.280167	standard
2.49545	0.322542	standard
2.63586	0.827614	standard
2.77108	0.86574	standard
2.928	0.335669	standard
3.01701	0.725969	standard
3.16259	1.0	standard
3.32397	0.344355	standard
8.73246	0.591637	standard
1.95785	0.06041	standard
1.98699	0.070712	standard
2.08678	0.303907	standard
2.19286	0.621999	standard
2.29846	0.555118	standard
2.39326	0.195868	standard
2.4172	0.203618	standard
2.66828	0.69675	standard
2.77088	0.848827	standard
2.87736	0.307313	standard
3.05644	0.660428	standard
3.1617	1.0	standard
3.27215	0.40631	standard
8.73246	0.558652	standard
2.02668	0.070438	standard
2.0404	0.0765284	standard
2.11739	0.344366	standard
2.19863	0.663275	standard
2.27958	0.548554	standard
2.35565	0.169939	standard
2.36803	0.170384	standard
2.69042	0.632997	standard
2.77075	0.871203	standard
2.85281	0.336805	standard
3.07893	0.615421	standard
3.16041	1.00001	standard
3.24346	0.43154	standard
8.73246	0.530846	standard
2.05823	0.0796841	standard
2.12764	0.359777	standard
2.20036	0.676562	standard
2.27282	0.546797	standard
2.34225	0.164212	standard
2.35031	0.163885	standard
2.69817	0.61549	standard
2.77052	0.885864	standard
2.84416	0.352269	standard
3.08693	0.599244	standard
3.1599	1.00001	standard
3.23378	0.438432	standard
8.73246	0.521569	standard
2.07244	0.0831415	standard
2.13588	0.373484	standard
2.20165	0.687061	standard
2.26724	0.546018	standard
2.33127	0.160944	standard
2.70453	0.604818	standard
2.77017	0.901379	standard
2.83654	0.368439	standard
3.09353	0.589682	standard
3.15948	1.0	standard
3.226	0.44612	standard
8.73246	0.515539	standard
2.1394	0.109545	standard
2.17271	0.447654	standard
2.20607	0.735871	standard
2.23942	0.539881	standard
2.27276	0.154575	standard
2.73457	0.564713	standard
2.76793	0.9724	standard
2.80131	0.447319	standard
3.12452	0.551225	standard
3.15789	1.0	standard
3.19129	0.481364	standard
8.73246	0.496774	standard
2.16241	0.119702	standard
2.18466	0.47718	standard
2.20695	0.74773	standard
2.22922	0.528224	standard
2.25151	0.150936	standard
2.74511	0.549289	standard
2.76739	0.987809	standard
2.78966	0.470241	standard
3.1353	0.53184	standard
3.15756	1.00005	standard
3.17985	0.496899	standard
8.73246	0.492668	standard
2.17382	0.126996	standard
2.19052	0.491235	standard
2.20725	0.751926	standard
2.22397	0.52075	standard
2.24071	0.146043	standard
2.75049	0.540713	standard
2.76719	0.993222	standard
2.7839	0.482108	standard
3.14073	0.518292	standard
3.15745	1.00029	standard
3.17418	0.509519	standard
8.73246	0.491307	standard
2.18064	0.131691	standard
2.19401	0.503545	standard
2.20738	0.750876	standard
2.22076	0.515349	standard
2.23413	0.145311	standard
2.75374	0.530382	standard
2.76711	0.997805	standard
2.78052	0.496353	standard
3.14401	0.516823	standard
3.15739	1.0	standard
3.17077	0.513295	standard
8.73246	0.491472	standard
2.18517	0.135206	standard
2.19631	0.508898	standard
2.20748	0.755384	standard
2.21861	0.508622	standard
2.22977	0.142903	standard
2.7559	0.520671	standard
2.76707	0.997131	standard
2.77819	0.508558	standard
3.14624	0.514617	standard
3.15738	1.00001	standard
3.16854	0.514574	standard
8.73246	0.491205	standard
2.18839	0.135856	standard
2.19797	0.508043	standard
2.20751	0.756856	standard
2.2171	0.50919	standard
2.22662	0.140161	standard
2.75748	0.517117	standard
2.76702	1.00008	standard
2.7766	0.508592	standard
3.14783	0.514803	standard
3.15734	1.00115	standard
3.16695	0.514372	standard
8.73246	0.490786	standard
2.1897	0.136115	standard
2.19861	0.510231	standard
2.20753	0.756085	standard
2.21645	0.5103	standard
2.22536	0.139996	standard
2.7581	0.516768	standard
2.76702	0.998667	standard
2.77596	0.510054	standard
3.14842	0.514066	standard
3.15734	1.00133	standard
3.16626	0.514068	standard
8.73246	0.490541	standard
2.19079	0.136015	standard
2.19919	0.510187	standard
2.20755	0.756043	standard
2.21593	0.509567	standard
2.22427	0.13983	standard
2.75862	0.517585	standard
2.76702	0.99796	standard
2.77537	0.510544	standard
3.14901	0.514318	standard
3.15734	1.0015	standard
3.16571	0.514874	standard
8.73246	0.490659	standard
2.1927	0.13836	standard
2.20012	0.511247	standard
2.20757	0.756796	standard
2.21502	0.510964	standard
2.22244	0.138538	standard
2.75956	0.513417	standard
2.767	0.998704	standard
2.77447	0.514194	standard
3.14991	0.514467	standard
3.15734	1.00189	standard
3.16477	0.514468	standard
8.73246	0.49113	standard
2.19349	0.138085	standard
2.20053	0.510756	standard
2.20758	0.755378	standard
2.21462	0.51021	standard
2.22165	0.138342	standard
2.75993	0.513948	standard
2.76697	1.0004	standard
2.77407	0.513408	standard
3.15031	0.513724	standard
3.15734	1.00046	standard
3.16438	0.513725	standard
8.73246	0.490584	standard
2.19421	0.138237	standard
2.20089	0.508684	standard
2.20758	0.754902	standard
2.21429	0.509868	standard
2.22096	0.138275	standard
2.76031	0.513602	standard
2.76697	1.00057	standard
2.77368	0.513293	standard
3.15065	0.514697	standard
3.15734	1.00003	standard
3.16403	0.514697	standard
8.73246	0.490499	standard
2.1973	0.138548	standard
2.20247	0.511031	standard
2.20762	0.755699	standard
2.21276	0.509555	standard
2.21788	0.138131	standard
2.76184	0.515596	standard
2.76697	1.00085	standard
2.77212	0.513847	standard
3.15219	0.513519	standard
3.15732	1.00093	standard
3.16244	0.515621	standard
8.73246	0.491232	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

3,4,6,7-Tetrahydroacridine-1,8(2H,5H)-dione

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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