Suberic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.03496
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
	Note 1	symmetric
	Note 2	12 spins (6 and 6)

Sample description:

Compound	Type	Concentration
suberic acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18	21	22	19	20	23	24
13	1.297	-14.0	3.972	3.067	7.443	7.443	0	0	0	0	0	0
14	0	1.297	3.067	2.163	7.443	7.443	0	0	0	0	0	0
15	0	0	1.297	-14.0	0	0	0	0	7.443	7.443	0	0
16	0	0	0	1.297	0	0	0	0	7.443	7.443	0	0
17	0	0	0	0	1.538	-12.4	7.443	7.443	0	0	0	0
18	0	0	0	0	0	1.538	7.443	7.443	0	0	0	0
21	0	0	0	0	0	0	2.163	-12.4	0	0	0	0
22	0	0	0	0	0	0	0	2.163	0	0	0	0
19	0	0	0	0	0	0	0	0	1.538	-12.4	7.443	7.443
20	0	0	0	0	0	0	0	0	0	1.538	7.443	7.443
23	0	0	0	0	0	0	0	0	0	0	2.163	-12.4
24	0	0	0	0	0	0	0	0	0	0	0	2.163

Spectra

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

PPM	Amplitude	Peak Type
1.28162	0.246115	standard
1.2892	0.282043	standard
1.2964	0.537053	standard
1.30362	0.29689	standard
1.31117	0.334302	standard
1.5087	0.136867	standard
1.52352	0.479055	standard
1.53837	0.676011	standard
1.55324	0.446147	standard
1.56809	0.123923	standard
2.14836	0.529671	standard
2.1632	1.0004	standard
2.17803	0.495918	standard
1.3048	0.984305	standard
1.40099	1.0	standard
1.53749	0.588601	standard
1.70229	0.396015	standard
1.81783	0.209384	standard
1.91597	0.211542	standard
2.0046	0.534057	standard
2.16416	0.859908	standard
2.3307	0.272622	standard
2.40472	0.138242	standard
1.29753	0.676657	standard
1.36068	0.924211	standard
1.43877	0.645132	standard
1.53674	0.545364	standard
1.65326	0.346821	standard
1.70119	0.186042	standard
1.76901	0.144785	standard
1.89093	0.0381561	standard
2.06014	0.728526	standard
2.16418	1.0	standard
2.28124	0.327801	standard
2.51541	0.0130871	standard
1.21666	0.168203	standard
1.29611	0.538636	standard
1.35882	0.654601	standard
1.37191	0.654244	standard
1.45833	0.454989	standard
1.53526	0.516865	standard
1.58732	0.20586	standard
1.62672	0.306572	standard
1.71874	0.122107	standard
1.8697	0.0172881	standard
2.0808	0.698395	standard
2.16439	1.00001	standard
2.25502	0.376853	standard
2.39976	0.0141831	standard
2.46076	0.00802512	standard
1.29609	0.499347	standard
1.35625	0.573024	standard
1.39513	0.396237	standard
1.46444	0.427029	standard
1.53557	0.504306	standard
1.61766	0.302106	standard
1.70039	0.11768	standard
1.87764	0.0115111	standard
2.08877	0.681967	standard
2.16461	1.0	standard
2.2456	0.393795	standard
2.38726	0.0113451	standard
1.20843	0.119344	standard
1.23032	0.16942	standard
1.29604	0.476265	standard
1.31763	0.354281	standard
1.35407	0.518616	standard
1.40575	0.286925	standard
1.46964	0.419375	standard
1.53614	0.49907	standard
1.61038	0.305101	standard
1.68552	0.116598	standard
1.88885	0.00826412	standard
2.0954	0.667622	standard
2.16478	1.00001	standard
2.23771	0.409154	standard
2.37952	0.00906212	standard
1.26096	0.17749	standard
1.29577	0.450027	standard
1.30796	0.300773	standard
1.33059	0.364745	standard
1.4668	0.144479	standard
1.50234	0.409082	standard
1.53861	0.528799	standard
1.57665	0.359903	standard
1.61331	0.112695	standard
2.12739	0.576896	standard
2.16411	1.00003	standard
2.20072	0.460723	standard
1.27144	0.20794	standard
1.29579	0.498095	standard
1.30674	0.294746	standard
1.32013	0.347855	standard
1.48968	0.13762	standard
1.51408	0.439264	standard
1.53876	0.603248	standard
1.56355	0.409011	standard
1.58814	0.117914	standard
2.13884	0.5525	standard
2.16352	1.00003	standard
2.18811	0.476796	standard
1.27774	0.231934	standard
1.28735	0.278394	standard
1.29618	0.525347	standard
1.30507	0.296652	standard
1.31458	0.340508	standard
1.50152	0.137153	standard
1.51997	0.461747	standard
1.53852	0.648194	standard
1.55709	0.436656	standard
1.57557	0.121573	standard
2.14475	0.541164	standard
2.16331	1.00014	standard
2.18181	0.485389	standard
1.28162	0.2461	standard
1.2892	0.282019	standard
1.2964	0.53703	standard
1.30362	0.296862	standard
1.31117	0.334262	standard
1.5087	0.136836	standard
1.52353	0.480418	standard
1.53837	0.676014	standard
1.55324	0.446143	standard
1.56809	0.123918	standard
2.14836	0.529658	standard
2.1632	1.0004	standard
2.17803	0.495915	standard
1.28419	0.254242	standard
1.29048	0.283959	standard
1.29654	0.543823	standard
1.30261	0.296285	standard
1.30888	0.328426	standard
1.33747	0.00478112	standard
1.5136	0.138788	standard
1.52593	0.488009	standard
1.53828	0.693059	standard
1.55067	0.454976	standard
1.56304	0.12606	standard
2.15076	0.521452	standard
2.16315	1.00001	standard
2.17551	0.506179	standard
1.28605	0.260927	standard
1.29141	0.285875	standard
1.29662	0.548753	standard
1.30184	0.296362	standard
1.30719	0.324318	standard
1.33215	0.00473104	standard
1.51702	0.138441	standard
1.52764	0.492927	standard
1.53825	0.703327	standard
1.54885	0.461956	standard
1.55948	0.125989	standard
2.15247	0.516752	standard
2.16312	1.0004	standard
2.17372	0.508778	standard
1.28679	0.264292	standard
1.29179	0.286642	standard
1.29664	0.549296	standard
1.30152	0.29607	standard
1.30654	0.32304	standard
1.32987	0.00472604	standard
1.51841	0.138031	standard
1.52832	0.495946	standard
1.53823	0.709236	standard
1.54813	0.467596	standard
1.55804	0.125895	standard
2.15319	0.517116	standard
2.1631	1.00115	standard
2.17298	0.508617	standard
1.28739	0.26571	standard
1.29209	0.287061	standard
1.29668	0.551957	standard
1.30125	0.296499	standard
1.30592	0.322094	standard
1.32785	0.0047315	standard
1.51964	0.138607	standard
1.52894	0.496537	standard
1.53821	0.712246	standard
1.5475	0.471388	standard
1.5568	0.127122	standard
2.15378	0.516866	standard
2.1631	1.0013	standard
2.17236	0.507987	standard
1.28851	0.270122	standard
1.29265	0.288363	standard
1.29671	0.55399	standard
1.30077	0.296524	standard
1.30493	0.320321	standard
1.32451	0.00474612	standard
1.52168	0.140386	standard
1.52995	0.49955	standard
1.53817	0.718322	standard
1.54646	0.474435	standard
1.55472	0.126383	standard
2.15477	0.513253	standard
2.1631	1.00164	standard
2.17132	0.513727	standard
1.28891	0.270325	standard
1.29286	0.288282	standard
1.29673	0.55491	standard
1.30059	0.296153	standard
1.30451	0.317669	standard
1.32312	0.00474113	standard
1.52252	0.139493	standard
1.53034	0.498639	standard
1.53817	0.717904	standard
1.54601	0.474869	standard
1.55383	0.126821	standard
2.15527	0.513375	standard
2.16309	1.00138	standard
2.1709	0.512753	standard
1.28931	0.271361	standard
1.29306	0.288216	standard
1.29673	0.553531	standard
1.3004	0.295496	standard
1.30417	0.317695	standard
1.32185	0.00474801	standard
1.52331	0.139124	standard
1.53074	0.497344	standard
1.53817	0.719663	standard
1.5456	0.476357	standard
1.55304	0.127062	standard
2.15564	0.512937	standard
2.16307	1.0005	standard
2.1705	0.512942	standard
1.27275	0.00331	standard
1.27955	0.00825463	standard
1.29004	0.279123	standard
1.29342	0.289377	standard
1.29676	0.554656	standard
1.30008	0.295087	standard
1.30347	0.314951	standard
1.31966	0.00475507	standard
1.52465	0.139419	standard
1.53138	0.500598	standard
1.53817	0.728526	standard
1.54493	0.486524	standard
1.5517	0.128446	standard
2.15626	0.51108	standard
2.16305	1.0	standard
2.16984	0.511262	standard
1.27629	0.00323622	standard
1.28207	0.008187	standard
1.2883	0.104107	standard
1.29108	0.279417	standard
1.29396	0.286884	standard
1.29678	0.548749	standard
1.29961	0.290224	standard
1.30248	0.302751	standard
1.31618	0.00476629	standard
1.52673	0.138691	standard
1.53243	0.498845	standard
1.53816	0.729577	standard
1.54386	0.490107	standard
1.54962	0.12944	standard
2.1573	0.512298	standard
2.16305	1.0	standard
2.16875	0.510825	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Suberic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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