4-[2-(Phenylsulfonyl)ethyl]thiomorpholine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04388
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2
	Note 1	23,24,25,26?29,30,31,32
	Note 2	27,28?33,34

Sample description:

Compound	Type	Concentration
4-[2-(Phenylsulfonyl)ethyl]thiomorpholine	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

	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34
18	7.821	8.038	8.038	0	0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	7.707	1.5	8.038	0	0	0	0	0	0	0	0	0	0	0	0	0
20	0	0	7.707	0	8.038	0	0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	7.953	1.5	0	0	0	0	0	0	0	0	0	0	0	0
22	0	0	0	0	7.953	0	0	0	0	0	0	0	0	0	0	0	0
23	0	0	0	0	0	2.608	-14.0	0	0	0	0	5.065	5.065	0	0	0	0
24	0	0	0	0	0	0	2.608	0	0	0	0	5.065	5.065	0	0	0	0
25	0	0	0	0	0	0	0	2.608	-14.0	0	0	0	0	5.065	5.065	0	0
26	0	0	0	0	0	0	0	0	2.608	0	0	0	0	5.065	5.065	0	0
27	0	0	0	0	0	0	0	0	0	2.805	-14.0	0	0	0	0	4.0	12.162
28	0	0	0	0	0	0	0	0	0	0	2.805	0	0	0	0	12.162	4.0
29	0	0	0	0	0	0	0	0	0	0	0	2.687	-14.0	0	0	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	2.687	0	0	0	0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	2.687	-14.0	0	0
32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.687	0	0
33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.612	-14.0
34	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.612

Spectra

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

PPM	Amplitude	Peak Type
2.59934	0.43472	standard
2.60769	0.998236	standard
2.61606	0.661629	standard
2.67884	0.654528	standard
2.68716	1.00004	standard
2.69551	0.435483	standard
2.75769	0.00543125	standard
2.79191	0.267747	standard
2.79865	0.166177	standard
2.80493	0.213088	standard
2.80563	0.213068	standard
2.81222	0.166148	standard
2.8188	0.283703	standard
2.85285	0.00452248	standard
3.56479	0.00422936	standard
3.59879	0.282392	standard
3.60542	0.165432	standard
3.61201	0.212488	standard
3.61271	0.212505	standard
3.61899	0.165553	standard
3.62573	0.267055	standard
3.65993	0.00401236	standard
7.69271	0.185058	standard
7.70604	0.428646	standard
7.71924	0.263582	standard
7.80852	0.169181	standard
7.82181	0.23562	standard
7.83518	0.108346	standard
7.94618	0.465597	standard
7.95942	0.418208	standard
2.64749	1.0	standard
2.79239	0.103209	standard
2.894	0.0990091	standard
2.95857	0.0865251	standard
3.03782	0.0708384	standard
3.37952	0.0667301	standard
3.45852	0.078379	standard
3.52329	0.083344	standard
3.62114	0.0511001	standard
3.71269	0.0551221	standard
3.81594	0.0380661	standard
3.85829	0.0332291	standard
7.40053	0.00630013	standard
7.7941	0.288519	standard
7.87564	0.230858	standard
8.07262	0.0340041	standard
2.6478	1.0	standard
2.76159	0.125396	standard
2.79918	0.0976964	standard
2.86825	0.087274	standard
2.92025	0.14342	standard
3.16587	0.0120131	standard
3.25167	0.0115611	standard
3.49727	0.137597	standard
3.549	0.0766601	standard
3.61779	0.0657911	standard
3.65096	0.065373	standard
3.68445	0.05922	standard
3.75216	0.0579981	standard
7.514	0.0113831	standard
7.66868	0.068101	standard
7.77411	0.274335	standard
7.89902	0.180817	standard
7.98866	0.05382	standard
8.02357	0.05893	standard
2.51332	0.0480721	standard
2.55422	0.0996871	standard
2.61056	0.539646	standard
2.64792	1.0	standard
2.68539	0.596143	standard
2.74833	0.162434	standard
2.78341	0.141885	standard
2.80002	0.121688	standard
2.85352	0.107987	standard
2.89657	0.178999	standard
3.14772	0.00784325	standard
3.26992	0.00734213	standard
3.52104	0.173397	standard
3.56399	0.0989575	standard
3.61558	0.0963249	standard
3.63378	0.09583	standard
3.6657	0.0812172	standard
3.71916	0.0957951	standard
7.56836	0.0213082	standard
7.61011	0.0310523	standard
7.68444	0.116158	standard
7.76792	0.356416	standard
7.84634	0.088767	standard
7.9108	0.229617	standard
8.00775	0.107999	standard
2.52506	0.0616	standard
2.55852	0.126225	standard
2.6094	0.595654	standard
2.64173	0.998296	standard
2.65319	1.0	standard
2.68576	0.618927	standard
2.73622	0.168229	standard
2.7557	0.160564	standard
2.78678	0.145398	standard
2.80216	0.134208	standard
2.84852	0.122495	standard
2.88765	0.205089	standard
3.11142	0.00769713	standard
3.30622	0.00692925	standard
3.52992	0.199088	standard
3.56904	0.113719	standard
3.61492	0.115444	standard
3.62918	0.114973	standard
3.6595	0.0952626	standard
3.70692	0.119195	standard
7.58631	0.0279402	standard
7.62033	0.0386222	standard
7.68877	0.144439	standard
7.72517	0.0955261	standard
7.76599	0.381713	standard
7.81867	0.09224	standard
7.84278	0.0925771	standard
7.91538	0.279442	standard
8.00125	0.141242	standard
2.53475	0.0758734	standard
2.56258	0.162034	standard
2.6087	0.64738	standard
2.63928	0.998489	standard
2.6556	1.0	standard
2.68623	0.659142	standard
2.72213	0.265146	standard
2.76217	0.181167	standard
2.79111	0.154059	standard
2.80294	0.149464	standard
2.84442	0.135672	standard
2.88023	0.228043	standard
3.08206	0.00770412	standard
3.33548	0.00674413	standard
3.53734	0.222036	standard
3.57316	0.127257	standard
3.61438	0.133421	standard
3.62601	0.132983	standard
3.65465	0.108436	standard
3.69711	0.141529	standard
7.60064	0.035239	standard
7.62836	0.0463854	standard
7.69185	0.171778	standard
7.76273	0.3836	standard
7.82136	0.0948653	standard
7.84007	0.09579	standard
7.91789	0.321314	standard
7.99571	0.174616	standard
2.57677	0.240667	standard
2.5844	0.307463	standard
2.60741	0.952069	standard
2.62852	0.997512	standard
2.66632	1.0	standard
2.68743	0.954212	standard
2.71046	0.311557	standard
2.71813	0.246325	standard
2.76396	0.302209	standard
2.78462	0.197313	standard
2.80184	0.251155	standard
2.80498	0.250989	standard
2.82545	0.20894	standard
2.8445	0.355694	standard
2.94622	0.00799	standard
3.47139	0.00671212	standard
3.57313	0.352247	standard
3.59218	0.204659	standard
3.61252	0.245089	standard
3.61566	0.244901	standard
3.6329	0.188599	standard
3.65366	0.288349	standard
3.75682	0.00405725	standard
7.66441	0.126038	standard
7.70216	0.389994	standard
7.7401	0.390945	standard
7.78916	0.286565	standard
7.82705	0.177564	standard
7.86653	0.0862357	standard
7.93514	0.568192	standard
7.97364	0.421884	standard
2.59134	0.364013	standard
2.60735	1.0001	standard
2.62288	0.865319	standard
2.67197	0.86577	standard
2.68749	0.996352	standard
2.70366	0.368172	standard
2.77809	0.308035	standard
2.79173	0.193805	standard
2.80388	0.252769	standard
2.80528	0.252756	standard
2.81888	0.202762	standard
2.83183	0.343331	standard
2.89974	0.00673633	standard
3.5178	0.00587645	standard
3.58581	0.341554	standard
3.59876	0.200778	standard
3.61211	0.247589	standard
3.61389	0.247488	standard
3.62591	0.19043	standard
3.63955	0.303765	standard
3.70817	0.004237	standard
7.67818	0.167241	standard
7.70452	0.446114	standard
7.7305	0.349051	standard
7.79785	0.240854	standard
7.82393	0.221	standard
7.85048	0.101334	standard
7.94037	0.560814	standard
7.96642	0.4546	standard
2.59494	0.400626	standard
2.60742	0.999914	standard
2.61959	0.753695	standard
2.67526	0.754564	standard
2.68743	1.00002	standard
2.69991	0.400996	standard
2.73321	0.0122774	standard
2.78497	0.287979	standard
2.79519	0.182016	standard
2.80444	0.232704	standard
2.80548	0.232631	standard
2.8156	0.181692	standard
2.82534	0.313306	standard
2.87635	0.0057015	standard
3.54118	0.00513804	standard
3.59225	0.311374	standard
3.60204	0.180375	standard
3.61215	0.231294	standard
3.61319	0.231354	standard
3.62245	0.180695	standard
3.63257	0.286262	standard
3.68401	0.00433268	standard
7.68547	0.176905	standard
7.70538	0.440861	standard
7.72508	0.304182	standard
7.80289	0.20471	standard
7.82274	0.231268	standard
7.84271	0.105323	standard
7.94316	0.513712	standard
7.96288	0.439518	standard
2.59758	0.415904	standard
2.60757	1.00015	standard
2.61755	0.690013	standard
2.6773	0.689645	standard
2.68728	0.999772	standard
2.69727	0.416023	standard
2.74803	0.00690424	standard
2.78918	0.274605	standard
2.79726	0.171861	standard
2.80476	0.219971	standard
2.80558	0.219927	standard
2.81361	0.17167	standard
2.82143	0.294218	standard
2.86226	0.00479163	standard
3.55537	0.00439829	standard
3.59621	0.29357	standard
3.60402	0.170945	standard
3.61205	0.21911	standard
3.61288	0.219144	standard
3.62038	0.170928	standard
3.62846	0.273531	standard
3.66954	0.0041275	standard
7.68987	0.181582	standard
7.7058	0.432604	standard
7.72163	0.276887	standard
7.80621	0.181937	standard
7.82219	0.233086	standard
7.83818	0.107107	standard
7.94496	0.483526	standard
7.96079	0.426816	standard
2.59934	0.434751	standard
2.60769	0.998166	standard
2.61606	0.662507	standard
2.67884	0.655348	standard
2.68716	1.00005	standard
2.69551	0.435533	standard
2.75769	0.00543336	standard
2.79191	0.267858	standard
2.79865	0.166247	standard
2.80493	0.213178	standard
2.80563	0.213159	standard
2.81222	0.166218	standard
2.8188	0.283821	standard
2.85285	0.00452448	standard
3.56479	0.00423148	standard
3.59879	0.28251	standard
3.60542	0.165501	standard
3.61201	0.212578	standard
3.61271	0.212596	standard
3.61899	0.165623	standard
3.62573	0.267166	standard
3.65993	0.00401436	standard
7.69271	0.185135	standard
7.70604	0.428825	standard
7.71924	0.263693	standard
7.80852	0.169251	standard
7.82181	0.235718	standard
7.83518	0.10839	standard
7.94618	0.465792	standard
7.95942	0.418382	standard
2.60065	0.443894	standard
2.60781	0.999986	standard
2.61502	0.625791	standard
2.67983	0.62591	standard
2.68704	1.00005	standard
2.6942	0.443751	standard
2.76454	0.00475275	standard
2.79384	0.261106	standard
2.79964	0.160944	standard
2.80507	0.20724	standard
2.80557	0.207196	standard
2.81133	0.161004	standard
2.81692	0.274105	standard
2.84611	0.00430745	standard
3.57153	0.00408033	standard
3.60072	0.273779	standard
3.60631	0.160655	standard
3.61207	0.206835	standard
3.61257	0.20688	standard
3.618	0.160753	standard
3.62375	0.259906	standard
3.65309	0.00389922	standard
7.69479	0.185848	standard
7.70615	0.418304	standard
7.71756	0.250849	standard
7.8102	0.159073	standard
7.82162	0.234978	standard
7.8331	0.108425	standard
7.94706	0.448306	standard
7.95844	0.411026	standard
2.60119	0.448712	standard
2.60786	0.999635	standard
2.61458	0.618405	standard
2.68027	0.618615	standard
2.68699	1.00072	standard
2.69366	0.448798	standard
2.76731	0.00462978	standard
2.79463	0.264236	standard
2.80003	0.159193	standard
2.80575	0.205226	standard
2.81093	0.159449	standard
2.81613	0.267282	standard
2.84343	0.00415434	standard
3.5742	0.00395634	standard
3.60141	0.266634	standard
3.60671	0.158593	standard
3.61189	0.204813	standard
3.61761	0.158803	standard
3.62301	0.263823	standard
3.65032	0.00394114	standard
7.69557	0.187921	standard
7.70621	0.41752	standard
7.71684	0.247622	standard
7.8109	0.155685	standard
7.82155	0.235651	standard
7.83223	0.108943	standard
7.94744	0.445827	standard
7.95803	0.409177	standard
2.60163	0.454324	standard
2.60788	1.0002	standard
2.61418	0.606278	standard
2.68067	0.606203	standard
2.68699	0.9911	standard
2.69326	0.447608	standard
2.7697	0.00449507	standard
2.79532	0.263474	standard
2.80033	0.158615	standard
2.80558	0.21004	standard
2.81053	0.158208	standard
2.81553	0.263332	standard
2.84106	0.00411646	standard
3.57658	0.00393727	standard
3.60211	0.263417	standard
3.607	0.158309	standard
3.61187	0.204123	standard
3.61721	0.158179	standard
3.62232	0.262816	standard
3.64794	0.00392227	standard
7.69628	0.188143	standard
7.70629	0.413764	standard
7.71623	0.244382	standard
7.81149	0.153072	standard
7.8215	0.235476	standard
7.83154	0.109512	standard
7.94775	0.442461	standard
7.95766	0.408891	standard
2.60237	0.461506	standard
2.60793	1.00025	standard
2.61354	0.596262	standard
2.68131	0.596498	standard
2.68692	1.00054	standard
2.69248	0.461621	standard
2.77366	0.00430001	standard
2.79646	0.261728	standard
2.80092	0.157221	standard
2.80567	0.204642	standard
2.81004	0.15735	standard
2.81439	0.262016	standard
2.83709	0.00405325	standard
3.58045	0.00389625	standard
3.60319	0.261102	standard
3.6076	0.156832	standard
3.61197	0.204406	standard
3.61672	0.157272	standard
3.62113	0.261161	standard
3.64397	0.00388616	standard
7.69744	0.191376	standard
7.70635	0.414892	standard
7.7152	0.239807	standard
7.81251	0.149303	standard
7.82142	0.237449	standard
7.83035	0.1107	standard
7.94829	0.438034	standard
7.95708	0.409488	standard
2.60267	0.463952	standard
2.60793	0.998541	standard
2.61329	0.599216	standard
2.68156	0.599263	standard
2.68692	1.00058	standard
2.69218	0.464057	standard
2.77535	0.00425014	standard
2.79696	0.262047	standard
2.80122	0.157784	standard
2.80575	0.200989	standard
2.80974	0.157564	standard
2.81395	0.261577	standard
2.83551	0.00403837	standard
3.58213	0.00390228	standard
3.60369	0.26173	standard
3.6078	0.157321	standard
3.61189	0.200418	standard
3.61642	0.157519	standard
3.62068	0.261795	standard
3.64229	0.00389328	standard
7.69794	0.192924	standard
7.70637	0.416238	standard
7.71476	0.239923	standard
7.8129	0.148382	standard
7.82135	0.239114	standard
7.82983	0.111561	standard
7.94851	0.436887	standard
7.95687	0.408852	standard
2.60296	0.459328	standard
2.60798	1.00028	standard
2.61299	0.588435	standard
2.68186	0.588176	standard
2.68687	1.00042	standard
2.69189	0.45982	standard
2.77683	0.00415312	standard
2.7974	0.258477	standard
2.80142	0.155879	standard
2.80554	0.207816	standard
2.80954	0.155636	standard
2.8135	0.259199	standard
2.83402	0.00397626	standard
3.58362	0.00385526	standard
3.60409	0.258245	standard
3.6081	0.155609	standard
3.6119	0.200586	standard
3.61622	0.155439	standard
3.62023	0.258222	standard
3.6408	0.00384326	standard
7.69841	0.191851	standard
7.70638	0.412396	standard
7.71436	0.236498	standard
7.8133	0.145627	standard
7.82133	0.237765	standard
7.82936	0.11124	standard
7.94871	0.432074	standard
7.95666	0.404927	standard
2.60414	0.478446	standard
2.60802	1.00035	standard
2.61195	0.571137	standard
2.68289	0.571677	standard
2.68682	1.00103	standard
2.6907	0.478793	standard
2.78348	0.00398615	standard
2.79924	0.257608	standard
2.80231	0.154832	standard
2.80533	0.200666	standard
2.80865	0.154393	standard
2.81167	0.256714	standard
2.82738	0.00391533	standard
3.59016	0.00382623	standard
3.60592	0.257387	standard
3.60899	0.153904	standard
3.61232	0.201047	standard
3.61523	0.155329	standard
3.61835	0.256292	standard
3.63416	0.00382122	standard
7.70033	0.20018	standard
7.70648	0.412678	standard
7.71259	0.226198	standard
7.81508	0.140452	standard
7.82123	0.238986	standard
7.82738	0.114133	standard
7.94961	0.420449	standard
7.9557	0.413342	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

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-[2-(Phenylsulfonyl)ethyl]thiomorpholine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help