6-Ethylmercaptopurine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01506
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
	Note 1	18?19

Sample description:

Compound	Type	Concentration
6-ethylmercaptopurine	Solute	Saturated1
methanol	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18	19
13	1.44	-12.5	-12.5	7.206	7.206	0	0
14	0	1.44	-12.5	7.206	7.206	0	0
15	0	0	1.44	7.206	7.206	0	0
16	0	0	0	3.397	-12.4	0	0
17	0	0	0	0	3.397	0	0
18	0	0	0	0	0	8.671	0
19	0	0	0	0	0	0	8.342

Spectra

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

PPM	Amplitude	Peak Type
1.4253	0.502993	standard
1.43973	1.00236	standard
1.45416	0.502993	standard
3.3756	0.16816	standard
3.38998	0.500198	standard
3.40441	0.500591	standard
3.41884	0.168142	standard
8.34186	0.666761	standard
8.67056	0.666763	standard
1.25375	0.391574	standard
1.43641	1.0	standard
1.60947	0.596249	standard
3.1312	0.195163	standard
3.15118	0.191909	standard
3.31212	0.519603	standard
3.3335	0.353813	standard
3.49337	0.434253	standard
3.66663	0.112081	standard
3.68963	0.108684	standard
8.34186	0.9266	standard
8.67056	0.9259	standard
1.31676	0.4121	standard
1.43654	1.0	standard
1.55557	0.544854	standard
3.22042	0.175804	standard
3.22552	0.175342	standard
3.34004	0.487059	standard
3.46033	0.438778	standard
3.5788	0.119784	standard
3.58563	0.118782	standard
8.34186	0.795789	standard
8.67056	0.795547	standard
1.348	0.430609	standard
1.43779	1.0	standard
1.52755	0.525599	standard
3.26534	0.175225	standard
3.35421	0.482312	standard
3.44422	0.446331	standard
3.53501	0.132131	standard
8.34186	0.738944	standard
8.67056	0.73828	standard
1.35831	0.438337	standard
1.43819	1.0	standard
1.51811	0.52185	standard
3.27964	0.174883	standard
3.35898	0.482558	standard
3.43891	0.450862	standard
3.51946	0.136641	standard
8.34186	0.721525	standard
8.67056	0.721864	standard
1.36656	0.445715	standard
1.43849	1.0	standard
1.51044	0.518861	standard
3.29115	0.176278	standard
3.3627	0.486034	standard
3.4347	0.456622	standard
3.50704	0.14008	standard
8.34186	0.710734	standard
8.67056	0.711342	standard
1.40347	0.484278	standard
1.43947	1.00002	standard
1.4755	0.506017	standard
3.34358	0.169849	standard
3.37959	0.493375	standard
3.41561	0.486974	standard
3.45166	0.160876	standard
8.34186	0.673122	standard
8.67056	0.672763	standard
1.41568	0.49908	standard
1.43963	1.00082	standard
1.46368	0.505029	standard
3.36132	0.168884	standard
3.38533	0.491922	standard
3.40935	0.501996	standard
3.43337	0.167621	standard
8.34186	0.671995	standard
8.67056	0.671298	standard
1.42171	0.500171	standard
1.43973	1.00153	standard
1.45773	0.498472	standard
3.37025	0.168448	standard
3.38823	0.495315	standard
3.40627	0.501246	standard
3.42425	0.167179	standard
8.34186	0.665641	standard
8.67056	0.665425	standard
1.4253	0.503205	standard
1.43973	1.00236	standard
1.45416	0.503217	standard
3.3756	0.168235	standard
3.38998	0.500425	standard
3.40441	0.500821	standard
3.41884	0.168217	standard
8.34186	0.666444	standard
8.67056	0.666444	standard
1.42778	0.500256	standard
1.43977	1.0002	standard
1.45178	0.500728	standard
3.37912	0.168733	standard
3.39117	0.4968	standard
3.40321	0.500592	standard
3.41522	0.16875	standard
8.34186	0.66348	standard
8.67056	0.664887	standard
1.42949	0.50089	standard
1.43978	1.0	standard
1.45007	0.501318	standard
3.3817	0.168158	standard
3.392	0.497753	standard
3.40231	0.498963	standard
3.4126	0.168997	standard
8.34186	0.662839	standard
8.67056	0.663274	standard
1.43018	0.500943	standard
1.43978	1.0	standard
1.44938	0.500943	standard
3.38274	0.16894	standard
3.39238	0.499513	standard
3.40195	0.498532	standard
3.41156	0.168006	standard
8.34186	0.662947	standard
8.67056	0.663402	standard
1.43078	0.500898	standard
1.43978	1.0	standard
1.44878	0.500909	standard
3.38364	0.169033	standard
3.39266	0.501285	standard
3.40165	0.498432	standard
3.41066	0.167954	standard
8.34186	0.66067	standard
8.67056	0.660998	standard
1.43177	0.499994	standard
1.43978	1.0	standard
1.44779	0.499999	standard
3.38512	0.168934	standard
3.39316	0.501015	standard
3.40116	0.4974	standard
3.40917	0.167556	standard
8.34186	0.663015	standard
8.67056	0.662818	standard
1.43222	0.499814	standard
1.43978	1.0	standard
1.44739	0.499855	standard
3.38577	0.167475	standard
3.39336	0.501254	standard
3.40093	0.497218	standard
3.40853	0.169019	standard
8.34186	0.663333	standard
8.67056	0.662724	standard
1.43256	0.499196	standard
1.43978	1.0	standard
1.44702	0.503	standard
3.38631	0.168941	standard
3.39355	0.500737	standard
3.40073	0.496364	standard
3.40794	0.168966	standard
8.34186	0.663569	standard
8.67056	0.663585	standard
1.43324	0.503132	standard
1.43978	1.0	standard
1.44633	0.503131	standard
3.38731	0.168995	standard
3.39385	0.501137	standard
3.4004	0.500536	standard
3.40694	0.168993	standard
8.34186	0.663305	standard
8.67056	0.663108	standard
1.43423	0.502768	standard
1.43978	1.0	standard
1.44534	0.503412	standard
3.38879	0.169083	standard
3.39435	0.501176	standard
3.3999	0.501428	standard
3.40546	0.169084	standard
8.34186	0.663681	standard
8.67056	0.6631	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-Ethylmercaptopurine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help