Tributyl-phosphate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02830
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
	Note 1	benzene @7.1648
	Note 2	Non-hydrogen additional coupling;
	Note 3	spin name(s):"39", coupling of "6.638258" with "31P"
	Note 4	spin name(s):"40", coupling of "5.753789" with "31P"
	Note 5	spin name(s):"41", coupling of "6.638258" with "31P"
	Note 6	spin name(s):"42", coupling of "5.753789" with "31P"
	Note 7	spin name(s):"43", coupling of "6.638258" with "31P"
	Note 8	spin name(s):"44", coupling of "5.753789" with "31P"

Sample description:

Compound	Type	Concentration
Tributyl Phosphate	Solute	100mM
benzene	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	18	19	20	27	28	33	34	39	40	21	22	23	29	30	35	36	41	42	24	25	26	31	32	37	38	43	44
18	0.77	-12.5	-12.5	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0.77	-12.5	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
20	0	0	0.77	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
27	0	0	0	1.253	-12.4	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
28	0	0	0	0	1.253	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
33	0	0	0	0	0	1.475	-12.4	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
34	0	0	0	0	0	0	1.475	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
39	0	0	0	0	0	0	0	4.004	-12.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
40	0	0	0	0	0	0	0	0	4.004	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	0	0	0	0	0.77	-12.5	-12.5	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0
22	0	0	0	0	0	0	0	0	0	0	0.77	-12.5	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0
23	0	0	0	0	0	0	0	0	0	0	0	0.77	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	1.253	-12.4	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	1.253	7.278	7.278	0	0	0	0	0	0	0	0	0	0	0
35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.475	-12.4	7.278	7.278	0	0	0	0	0	0	0	0	0
36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.475	7.278	7.278	0	0	0	0	0	0	0	0	0
41	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.004	-12.4	0	0	0	0	0	0	0	0	0
42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.004	0	0	0	0	0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.77	-12.5	-12.5	7.278	7.278	0	0	0	0
25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.77	-12.5	7.278	7.278	0	0	0	0
26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.77	7.278	7.278	0	0	0	0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.253	-12.4	7.278	7.278	0	0
32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.253	7.278	7.278	0	0
37	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.475	-12.4	7.278	7.278
38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.475	7.278	7.278
43	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.004	-12.4
44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.004

Spectra

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

PPM	Amplitude	Peak Type
0.755077	0.4838	standard
0.769573	1.00001	standard
0.784107	0.530164	standard
1.21651	0.057957	standard
1.23097	0.246017	standard
1.2455	0.472605	standard
1.26002	0.492898	standard
1.27452	0.26612	standard
1.28903	0.0647758	standard
1.44662	0.127011	standard
1.46112	0.438349	standard
1.47563	0.607409	standard
1.49015	0.389105	standard
1.50465	0.100504	standard
3.98332	0.235229	standard
3.99743	0.573985	standard
4.01058	0.572491	standard
4.02472	0.235182	standard
0.769845	1.0	standard
0.900753	0.62294	standard
1.05221	0.296603	standard
1.1914	0.470387	standard
1.29583	0.484896	standard
1.34779	0.493326	standard
1.46653	0.581378	standard
1.64693	0.219922	standard
1.81049	0.0527021	standard
3.75722	0.256436	standard
3.92626	0.724124	standard
4.08553	0.669601	standard
4.26456	0.211669	standard
0.647663	0.234478	standard
0.769366	1.0	standard
0.867008	0.613448	standard
0.975143	0.119453	standard
1.08787	0.244326	standard
1.19984	0.328198	standard
1.34011	0.531763	standard
1.3813	0.513359	standard
1.40591	0.502496	standard
1.47278	0.558423	standard
1.5937	0.231587	standard
1.69821	0.0624211	standard
3.83861	0.298721	standard
3.95163	0.797536	standard
4.05858	0.743965	standard
4.176	0.250673	standard
0.678749	0.280898	standard
0.689139	0.280758	standard
0.768895	1.0	standard
0.846191	0.654206	standard
1.0416	0.0841835	standard
1.12113	0.207314	standard
1.21317	0.302328	standard
1.30172	0.391817	standard
1.38508	0.513154	standard
1.40571	0.45401	standard
1.47604	0.488054	standard
1.56394	0.243502	standard
1.64852	0.0688785	standard
3.87956	0.314172	standard
3.96441	0.811495	standard
4.04552	0.774197	standard
4.13193	0.269139	standard
0.690676	0.307574	standard
0.768768	1.0	standard
0.83953	0.654715	standard
0.961753	0.0208241	standard
0.997956	0.0193811	standard
1.06091	0.0848943	standard
1.13404	0.201531	standard
1.21751	0.298975	standard
1.29323	0.370088	standard
1.35373	0.38049	standard
1.39584	0.427408	standard
1.41318	0.417675	standard
1.47668	0.461948	standard
1.55435	0.23538	standard
1.63095	0.0640683	standard
3.89301	0.317117	standard
3.96853	0.810034	standard
4.04103	0.783263	standard
4.11741	0.275667	standard
0.697903	0.328704	standard
0.76865	1.00001	standard
0.83327	0.648907	standard
0.988335	0.0140551	standard
1.07767	0.0769792	standard
1.14505	0.197036	standard
1.22125	0.300435	standard
1.28916	0.370208	standard
1.35148	0.371487	standard
1.41054	0.43443	standard
1.47671	0.457663	standard
1.5466	0.240035	standard
1.61661	0.0633681	standard
3.90383	0.315605	standard
3.97193	0.799087	standard
4.03752	0.783391	standard
4.10592	0.279716	standard
0.732951	0.41769	standard
0.76857	1.00001	standard
0.804176	0.58063	standard
1.16246	0.0594321	standard
1.19784	0.206519	standard
1.23502	0.356976	standard
1.27102	0.384739	standard
1.30615	0.236631	standard
1.34066	0.0747991	standard
1.40648	0.133253	standard
1.44101	0.374416	standard
1.47644	0.458543	standard
1.51247	0.272261	standard
1.54874	0.0708206	standard
3.9529	0.263548	standard
3.98779	0.65123	standard
4.02082	0.658742	standard
4.05546	0.261133	standard
0.745182	0.452682	standard
0.769188	1.0	standard
0.793256	0.553511	standard
1.19231	0.0571011	standard
1.21628	0.224096	standard
1.24054	0.412653	standard
1.26475	0.431138	standard
1.28872	0.245841	standard
1.3125	0.0666468	standard
1.42833	0.128948	standard
1.45218	0.409433	standard
1.47623	0.538255	standard
1.50038	0.334121	standard
1.52449	0.086109	standard
3.9697	0.246477	standard
3.99313	0.604409	standard
4.01508	0.605997	standard
4.03846	0.246349	standard
0.75138	0.470277	standard
0.769447	1.00015	standard
0.787569	0.538655	standard
1.20744	0.0573464	standard
1.22548	0.235731	standard
1.24362	0.451023	standard
1.26177	0.46684	standard
1.27985	0.258475	standard
1.29788	0.0646118	standard
1.4397	0.128301	standard
1.45774	0.42899	standard
1.47585	0.584836	standard
1.49398	0.368855	standard
1.5121	0.0951276	standard
3.9782	0.238944	standard
3.99582	0.583423	standard
4.01226	0.583123	standard
4.02989	0.238934	standard
0.755088	0.484088	standard
0.769573	1.00001	standard
0.784098	0.529732	standard
1.21651	0.057917	standard
1.23097	0.245361	standard
1.24551	0.473206	standard
1.26003	0.492474	standard
1.27452	0.266215	standard
1.28903	0.0647428	standard
1.44664	0.127523	standard
1.46112	0.437914	standard
1.47563	0.607493	standard
1.49015	0.388267	standard
1.50464	0.100685	standard
3.98332	0.23523	standard
3.99743	0.573442	standard
4.01058	0.572742	standard
4.0247	0.235037	standard
0.757572	0.492696	standard
0.769636	1.00061	standard
0.781761	0.523507	standard
1.22258	0.0575495	standard
1.23466	0.249164	standard
1.24676	0.489333	standard
1.25886	0.509299	standard
1.27096	0.275482	standard
1.28303	0.0644254	standard
1.45131	0.126881	standard
1.4634	0.444491	standard
1.47551	0.625157	standard
1.4876	0.402347	standard
1.49968	0.103974	standard
3.98676	0.233298	standard
3.99852	0.569081	standard
4.00947	0.567071	standard
4.02126	0.233192	standard
0.759324	0.498659	standard
0.769679	1.0	standard
0.780074	0.515628	standard
1.2269	0.0582589	standard
1.23727	0.254581	standard
1.24765	0.500532	standard
1.25801	0.518314	standard
1.2684	0.27615	standard
1.27878	0.0639225	standard
1.45468	0.126666	standard
1.46505	0.444399	standard
1.47542	0.633073	standard
1.48581	0.413606	standard
1.4962	0.107497	standard
3.98923	0.23155	standard
3.9993	0.564954	standard
4.00869	0.56288	standard
4.01879	0.231374	standard
0.760026	0.501324	standard
0.769688	1.00005	standard
0.77939	0.515101	standard
1.22864	0.0582971	standard
1.2383	0.256968	standard
1.24799	0.506455	standard
1.2577	0.520755	standard
1.26735	0.277296	standard
1.27704	0.0653504	standard
1.45605	0.125892	standard
1.46571	0.444749	standard
1.4754	0.637422	standard
1.48509	0.417285	standard
1.49478	0.108022	standard
3.99021	0.230966	standard
3.99961	0.563744	standard
4.00838	0.561493	standard
4.0178	0.230704	standard
0.760649	0.503122	standard
0.76971	1.00061	standard
0.778795	0.513075	standard
1.23017	0.0575005	standard
1.23921	0.25896	standard
1.2483	0.511638	standard
1.25739	0.525068	standard
1.26646	0.278854	standard
1.27556	0.0652244	standard
1.45721	0.126014	standard
1.46629	0.444052	standard
1.47538	0.641004	standard
1.48446	0.420947	standard
1.49352	0.108377	standard
3.99107	0.230824	standard
3.99989	0.562402	standard
4.00811	0.562432	standard
4.01693	0.23087	standard
0.761663	0.507043	standard
0.769728	1.00189	standard
0.777805	0.514719	standard
1.23265	0.0570645	standard
1.24075	0.256648	standard
1.24882	0.510265	standard
1.2569	0.521547	standard
1.26497	0.276473	standard
1.27307	0.0637866	standard
1.45919	0.122854	standard
1.46727	0.439908	standard
1.47534	0.636574	standard
1.48341	0.42012	standard
1.49149	0.109609	standard
3.99249	0.226709	standard
4.00035	0.550757	standard
4.00765	0.550773	standard
4.01551	0.226738	standard
0.762094	0.506994	standard
0.769728	1.00211	standard
0.777409	0.512159	standard
1.23374	0.0574274	standard
1.24138	0.261308	standard
1.24904	0.516489	standard
1.2567	0.522011	standard
1.26436	0.276374	standard
1.27199	0.0638665	standard
1.46003	0.123681	standard
1.46768	0.439336	standard
1.47533	0.637382	standard
1.48297	0.422177	standard
1.49065	0.110872	standard
3.99306	0.22644	standard
4.00054	0.54734	standard
4.00745	0.547168	standard
4.01493	0.226467	standard
0.762455	0.508514	standard
0.769728	1.00233	standard
0.777012	0.512267	standard
1.23473	0.057789	standard
1.24198	0.262162	standard
1.24924	0.520241	standard
1.25651	0.522497	standard
1.26377	0.274229	standard
1.27101	0.0638679	standard
1.46079	0.122069	standard
1.46805	0.440361	standard
1.47531	0.639948	standard
1.48259	0.424955	standard
1.48986	0.1115	standard
3.99362	0.226695	standard
4.00071	0.548793	standard
4.00728	0.548752	standard
4.01437	0.226627	standard
0.763137	0.510389	standard
0.769728	1.0028	standard
0.776351	0.513716	standard
1.23637	0.0597599	standard
1.24295	0.270764	standard
1.24958	0.536655	standard
1.25618	0.53572	standard
1.26278	0.280747	standard
1.26941	0.0653397	standard
1.46211	0.122116	standard
1.46867	0.440273	standard
1.47529	0.645699	standard
1.48193	0.431164	standard
1.48851	0.113363	standard
3.9946	0.226816	standard
4.00101	0.553196	standard
4.00699	0.553274	standard
4.0134	0.22695	standard
0.764178	0.509639	standard
0.769778	1.0	standard
0.775352	0.511153	standard
1.23889	0.0599554	standard
1.24448	0.275545	standard
1.25009	0.536267	standard
1.25568	0.542349	standard
1.26128	0.278394	standard
1.26687	0.0641568	standard
1.46409	0.120109	standard
1.46969	0.441625	standard
1.47527	0.64507	standard
1.48087	0.434676	standard
1.48644	0.11529	standard
3.99602	0.225842	standard
4.00146	0.548346	standard
4.00651	0.545732	standard
4.01197	0.225873	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Tributyl-phosphate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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