Cis-1,2,3,6-Tetrahydrophthalimide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03566
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+
	Note 1	symmetric
	Note 2	coupling not correct

Sample description:

Compound	Type	Concentration
Cis-1,2,3,6-Tetrahydrophthalimide	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	5.958	7.63	6.189	6.189	0	0	0	0
13	0	5.959	0	0	6.189	6.189	0	0
14	0	0	2.264	-18.771	0	0	7.204	0
15	0	0	0	2.458	0	0	3.325	0
16	0	0	0	0	2.264	-18.771	0	7.204
17	0	0	0	0	0	2.458	0	3.325
18	0	0	0	0	0	0	3.265	7.0
19	0	0	0	0	0	0	0	3.265

Spectra

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

PPM	Amplitude	Peak Type
2.23927	0.215444	standard
2.24714	0.366857	standard
2.25519	0.231434	standard
2.25789	0.211931	standard
2.27047	0.30603	standard
2.27843	0.499357	standard
2.28639	0.294116	standard
2.44213	0.527364	standard
2.44584	0.525327	standard
2.46103	0.0840959	standard
2.47341	0.383318	standard
2.47713	0.381966	standard
3.24885	0.1215	standard
3.26015	0.821785	standard
3.26536	0.838081	standard
3.27051	0.824475	standard
3.28178	0.120927	standard
5.93933	0.108188	standard
5.95179	0.621863	standard
5.9552	0.655539	standard
5.95837	1.0005	standard
5.96132	0.662019	standard
5.96485	0.625998	standard
5.97733	0.108852	standard
1.86544	0.0312751	standard
1.91672	0.0260781	standard
2.33928	1.0	standard
2.71953	0.0527171	standard
2.82259	0.0393101	standard
2.86484	0.0435961	standard
3.03068	0.111047	standard
3.20085	0.519331	standard
3.27117	0.526787	standard
3.34609	0.396382	standard
3.51858	0.0512501	standard
5.68024	0.0749982	standard
5.86374	0.398266	standard
5.91432	0.408463	standard
5.96143	0.597589	standard
6.00786	0.400266	standard
6.05973	0.370107	standard
6.24293	0.0595131	standard
1.94444	0.03457	standard
2.0169	0.0610921	standard
2.25766	0.374769	standard
2.33049	1.0	standard
2.36896	0.988507	standard
2.40216	0.965905	standard
2.62114	0.0592951	standard
2.68551	0.0615881	standard
2.71279	0.0620221	standard
3.10497	0.109454	standard
3.21995	0.596433	standard
3.26833	0.615392	standard
3.31836	0.498251	standard
3.43367	0.0657743	standard
5.7713	0.0833871	standard
5.89415	0.452097	standard
5.92831	0.473091	standard
5.95977	0.703395	standard
5.99114	0.471247	standard
6.02553	0.444042	standard
6.14816	0.074355	standard
2.03376	0.0522113	standard
2.08928	0.0933802	standard
2.14782	0.0659213	standard
2.17202	0.0756884	standard
2.26794	0.374461	standard
2.32908	0.867021	standard
2.35005	0.826457	standard
2.383	1.0	standard
2.40233	0.927901	standard
2.61901	0.091376	standard
2.64068	0.0924192	standard
3.14404	0.110809	standard
3.23018	0.648228	standard
3.26716	0.671665	standard
3.30492	0.566843	standard
3.39115	0.0757011	standard
5.81787	0.088145	standard
5.90982	0.490441	standard
5.93554	0.517525	standard
5.95913	0.768285	standard
5.9827	0.512279	standard
6.00856	0.486164	standard
6.1007	0.0852704	standard
2.06275	0.063582	standard
2.11254	0.113862	standard
2.16444	0.078049	standard
2.18532	0.0864005	standard
2.27153	0.379667	standard
2.32237	0.780318	standard
2.34741	0.79758	standard
2.38824	1.0	standard
2.5976	0.11266	standard
2.61707	0.11367	standard
3.15729	0.116609	standard
3.23371	0.697605	standard
3.26687	0.721432	standard
3.30049	0.620689	standard
3.37696	0.0840581	standard
5.83323	0.092252	standard
5.91511	0.526338	standard
5.938	0.556759	standard
5.95897	0.827074	standard
5.97995	0.552506	standard
6.00289	0.525013	standard
6.08475	0.0924892	standard
2.08563	0.0812346	standard
2.13082	0.147019	standard
2.17771	0.098885	standard
2.19575	0.105845	standard
2.27309	0.413785	standard
2.31909	0.829937	standard
2.36734	0.916507	standard
2.38692	1.0	standard
2.40967	0.843179	standard
2.58061	0.14502	standard
2.59853	0.145647	standard
3.16785	0.13242	standard
3.23659	0.799617	standard
3.26662	0.827169	standard
3.29699	0.720494	standard
3.36568	0.09825	standard
5.84566	0.105698	standard
5.91937	0.604287	standard
5.93997	0.63779	standard
5.95886	0.950333	standard
5.97775	0.635714	standard
5.99838	0.603781	standard
6.07212	0.105332	standard
2.18261	0.148793	standard
2.20616	0.258356	standard
2.23	0.168968	standard
2.23811	0.1643	standard
2.2764	0.365946	standard
2.30008	0.638461	standard
2.32341	0.382893	standard
2.37089	0.0782222	standard
2.4171	0.661531	standard
2.42698	0.656594	standard
2.51102	0.263946	standard
2.52093	0.264312	standard
3.21623	0.128407	standard
3.25025	0.832184	standard
3.26565	0.855898	standard
3.28113	0.800458	standard
3.3151	0.115397	standard
5.90179	0.111874	standard
5.93872	0.635886	standard
5.94904	0.669701	standard
5.95847	1.00006	standard
5.96788	0.66988	standard
5.97821	0.635765	standard
6.01513	0.111873	standard
2.212	0.180114	standard
2.2278	0.307614	standard
2.2437	0.196825	standard
2.24906	0.185091	standard
2.27451	0.339523	standard
2.2904	0.568385	standard
2.30606	0.338242	standard
2.4285	0.595127	standard
2.43546	0.591819	standard
2.46594	0.0833164	standard
2.49098	0.319645	standard
2.49806	0.318763	standard
3.23254	0.124408	standard
3.25513	0.82487	standard
3.26549	0.848732	standard
3.27579	0.812463	standard
3.29843	0.118613	standard
5.92062	0.111037	standard
5.94519	0.632467	standard
5.95209	0.665453	standard
5.9584	1.00001	standard
5.96465	0.668404	standard
5.97152	0.632087	standard
5.99621	0.111201	standard
2.22591	0.198721	standard
2.23772	0.336645	standard
2.24975	0.214169	standard
2.25366	0.199747	standard
2.27276	0.323808	standard
2.28465	0.535835	standard
2.29653	0.315387	standard
2.43504	0.55767	standard
2.44042	0.557889	standard
2.46322	0.0836101	standard
2.48191	0.350721	standard
2.48735	0.34988	standard
3.24066	0.121927	standard
3.2576	0.817801	standard
3.26536	0.845616	standard
3.2731	0.819979	standard
3.29006	0.120664	standard
5.92995	0.11024	standard
5.94847	0.627204	standard
5.95374	0.664473	standard
5.95836	1.00028	standard
5.96299	0.664473	standard
5.96825	0.627207	standard
5.98677	0.110239	standard
2.23398	0.208724	standard
2.24349	0.352485	standard
2.25311	0.224228	standard
2.25629	0.207496	standard
2.2715	0.313715	standard
2.28096	0.512732	standard
2.29049	0.30294	standard
2.43921	0.537307	standard
2.44364	0.537197	standard
2.46187	0.083981	standard
2.47668	0.368896	standard
2.4812	0.367594	standard
3.24564	0.121102	standard
3.25915	0.819979	standard
3.26535	0.846594	standard
3.27155	0.815222	standard
3.28515	0.121467	standard
5.93558	0.110105	standard
5.95044	0.624553	standard
5.9547	0.660637	standard
5.95836	1.00042	standard
5.96204	0.662648	standard
5.96627	0.628112	standard
5.98111	0.109688	standard
2.23927	0.215461	standard
2.24714	0.367646	standard
2.25519	0.231408	standard
2.25789	0.211921	standard
2.27047	0.306031	standard
2.27843	0.49936	standard
2.28639	0.294118	standard
2.44213	0.527218	standard
2.44584	0.525292	standard
2.46103	0.0840949	standard
2.47341	0.383319	standard
2.47713	0.381967	standard
3.24885	0.121501	standard
3.26015	0.821787	standard
3.26536	0.838085	standard
3.27051	0.824477	standard
3.28178	0.120928	standard
5.93933	0.108189	standard
5.95179	0.621867	standard
5.9552	0.655544	standard
5.95837	1.0005	standard
5.96132	0.662025	standard
5.96485	0.626001	standard
5.97733	0.108853	standard
2.24296	0.220516	standard
2.24975	0.375468	standard
2.25665	0.236955	standard
2.25874	0.21932	standard
2.26973	0.300591	standard
2.27656	0.488385	standard
2.28336	0.289342	standard
2.44424	0.513394	standard
2.44752	0.516254	standard
2.46057	0.0842312	standard
2.47111	0.394664	standard
2.47438	0.391759	standard
3.25123	0.121328	standard
3.26088	0.815127	standard
3.2653	0.846364	standard
3.2698	0.823523	standard
3.27947	0.121795	standard
5.94203	0.107175	standard
5.95272	0.617817	standard
5.95574	0.651792	standard
5.95837	1.00076	standard
5.96097	0.663254	standard
5.96392	0.621442	standard
5.97467	0.107434	standard
2.24442	0.222351	standard
2.25078	0.380015	standard
2.2572	0.237912	standard
2.25919	0.220143	standard
2.26938	0.296829	standard
2.27577	0.489413	standard
2.28214	0.285223	standard
2.44518	0.512977	standard
2.44827	0.510563	standard
2.4603	0.0845093	standard
2.47023	0.397453	standard
2.47319	0.396052	standard
3.25214	0.121716	standard
3.26116	0.823193	standard
3.26532	0.843631	standard
3.26943	0.817528	standard
3.27847	0.121598	standard
5.94315	0.107216	standard
5.95309	0.616451	standard
5.95597	0.649039	standard
5.95837	1.00086	standard
5.96075	0.662269	standard
5.96352	0.618457	standard
5.97358	0.106876	standard
2.24572	0.223452	standard
2.25166	0.379855	standard
2.25766	0.238224	standard
2.25964	0.218597	standard
2.2691	0.294444	standard
2.27512	0.485298	standard
2.28104	0.281892	standard
2.44598	0.505813	standard
2.44886	0.505564	standard
2.4602	0.0844013	standard
2.46936	0.400739	standard
2.47227	0.400929	standard
3.25295	0.121818	standard
3.26147	0.817855	standard
3.2653	0.846244	standard
3.26923	0.820246	standard
3.27769	0.120904	standard
5.94407	0.106742	standard
5.95347	0.616227	standard
5.95836	1.00106	standard
5.96047	0.653234	standard
5.96322	0.611695	standard
5.97267	0.105604	standard
2.24779	0.226666	standard
2.25307	0.384139	standard
2.25849	0.241867	standard
2.26014	0.222523	standard
2.26864	0.288479	standard
2.27399	0.476297	standard
2.27925	0.27899	standard
2.44719	0.500313	standard
2.44982	0.50271	standard
2.45988	0.0840374	standard
2.46816	0.407586	standard
2.47068	0.403011	standard
3.25434	0.121704	standard
3.26182	0.829164	standard
3.26532	0.835228	standard
3.26877	0.820934	standard
3.27627	0.121917	standard
5.94556	0.103982	standard
5.95406	0.612609	standard
5.95635	0.651453	standard
5.95837	1.00116	standard
5.96269	0.608035	standard
5.97105	0.105618	standard
2.24869	0.226148	standard
2.2537	0.392668	standard
2.2588	0.241504	standard
2.26034	0.223555	standard
2.2684	0.287165	standard
2.27349	0.470909	standard
2.27847	0.277204	standard
2.4478	0.496533	standard
2.45024	0.499081	standard
2.45978	0.0841149	standard
2.46751	0.408587	standard
2.47008	0.407808	standard
3.25493	0.121698	standard
3.26202	0.816898	standard
3.26532	0.842434	standard
3.26857	0.824566	standard
3.27568	0.121416	standard
5.94626	0.103967	standard
5.95424	0.603544	standard
5.95836	1.00145	standard
5.96239	0.610153	standard
5.97044	0.104089	standard
2.24949	0.227314	standard
2.25425	0.387719	standard
2.25909	0.24317	standard
2.26061	0.223807	standard
2.26819	0.286531	standard
2.27306	0.471528	standard
2.27776	0.275629	standard
2.44824	0.496282	standard
2.45064	0.493954	standard
2.45967	0.0841257	standard
2.46713	0.41445	standard
2.46935	0.41312	standard
3.25542	0.120744	standard
3.26223	0.815022	standard
3.26535	0.841045	standard
3.26842	0.819864	standard
3.27519	0.12102	standard
5.94685	0.102875	standard
5.95444	0.598203	standard
5.95836	1.00161	standard
5.96219	0.610666	standard
5.96986	0.102937	standard
2.25302	0.227391	standard
2.25657	0.397012	standard
2.26036	0.24488	standard
2.26139	0.228529	standard
2.26731	0.27747	standard
2.27107	0.458956	standard
2.27472	0.26635	standard
2.45054	0.486448	standard
2.45242	0.483665	standard
2.46494	0.42137	standard
2.4668	0.422379	standard
3.25772	0.121332	standard
3.2629	0.81544	standard
3.26531	0.833491	standard
3.26771	0.81469	standard
3.27289	0.121313	standard
5.94946	0.0986068	standard
5.95543	0.58319	standard
5.95837	1.00219	standard
5.96135	0.588865	standard
5.96728	0.100671	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Cis-1,2,3,6-Tetrahydrophthalimide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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