Thiamine-monophosphate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00959
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
	Note 1	23,24,25?26,27,28
	Note 2	33?36
	Note 3	31P couping to 31,32
	Note 4	Non-hydrogen additional coupling;
	Note 5	spin name(s):"31,32",
	Note 6	coupling of "5.635000" with "31p"

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	23	24	25	33	34	35	36	26	27	28	29	30	31	32
23	2.588	-14.9	-14.9	0	0	0	0	0	0	0	0	0	0	0
24	0	2.588	-14.9	0	0	0	0	0	0	0	0	0	0	0
25	0	0	2.588	0	0	0	0	0	0	0	0	0	0	0
33	0	0	0	8.071	0	0	0	0	0	0	0	0	0	0
34	0	0	0	0	5.427	-12.4	0	0	0	0	0	0	0	0
35	0	0	0	0	0	5.427	0	0	0	0	0	0	0	0
36	0	0	0	0	0	0	9.358	0	0	0	0	0	0	0
26	0	0	0	0	0	0	0	2.486	-14.9	-14.9	0	0	0	0
27	0	0	0	0	0	0	0	0	2.486	-14.9	0	0	0	0
28	0	0	0	0	0	0	0	0	0	2.486	0	0	0	0
29	0	0	0	0	0	0	0	0	0	0	3.246	-12.4	5.669	5.669
30	0	0	0	0	0	0	0	0	0	0	0	3.246	5.669	5.669
31	0	0	0	0	0	0	0	0	0	0	0	0	4.013	-12.4
32	0	0	0	0	0	0	0	0	0	0	0	0	0	4.013

Spectra

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

PPM	Amplitude	Peak Type
2.486	1.0	standard
2.58796	0.99938	standard
3.23457	0.12659	standard
3.24577	0.235502	standard
3.25702	0.127523	standard
3.99611	0.069919	standard
4.00726	0.181466	standard
4.0185	0.180917	standard
4.02969	0.0692898	standard
5.42687	0.449146	standard
8.07088	0.224577	standard
9.35822	0.224534	standard
2.48633	0.998198	standard
2.58763	1.0	standard
3.09813	0.0849961	standard
3.23729	0.181766	standard
3.37059	0.127697	standard
3.82189	0.0740321	standard
3.95341	0.154444	standard
4.09118	0.128973	standard
4.23153	0.0447761	standard
5.42687	0.464916	standard
8.07088	0.232486	standard
9.35822	0.232418	standard
2.48607	1.0	standard
2.58789	0.999969	standard
3.14787	0.09956	standard
3.24078	0.205597	standard
3.33285	0.129689	standard
3.88051	0.0731511	standard
3.97144	0.167989	standard
4.0645	0.150301	standard
4.15769	0.053509	standard
5.42687	0.463978	standard
8.07088	0.232009	standard
9.35822	0.231953	standard
2.48602	0.999113	standard
2.58794	1.0	standard
3.17297	0.107121	standard
3.24283	0.216303	standard
3.31249	0.130192	standard
3.91192	0.072721	standard
3.98082	0.173683	standard
4.05083	0.160344	standard
4.12079	0.057964	standard
5.42687	0.461309	standard
8.07088	0.230574	standard
9.35822	0.230569	standard
2.48601	1.0	standard
2.58795	0.999709	standard
3.18128	0.109666	standard
3.24346	0.219757	standard
3.30541	0.130408	standard
3.92269	0.0725781	standard
3.98408	0.175361	standard
4.04636	0.163462	standard
4.10854	0.0594464	standard
5.42687	0.46044	standard
8.07088	0.230117	standard
9.35822	0.230107	standard
2.48601	0.99884	standard
2.58795	1.0	standard
3.18787	0.111632	standard
3.24388	0.222034	standard
3.29978	0.130413	standard
3.93137	0.0724132	standard
3.98672	0.17661	standard
4.04281	0.165849	standard
4.09878	0.060556	standard
5.42687	0.459118	standard
8.07088	0.229573	standard
9.35822	0.229517	standard
2.486	1.0	standard
2.58796	0.999774	standard
3.21734	0.120389	standard
3.24536	0.231554	standard
3.27338	0.129962	standard
3.97141	0.071617	standard
3.99925	0.180959	standard
4.02736	0.175458	standard
4.05537	0.0655795	standard
5.42687	0.453645	standard
8.07088	0.226831	standard
9.35822	0.226824	standard
2.486	0.998367	standard
2.58796	1.0	standard
3.22696	0.12374	standard
3.24565	0.233863	standard
3.26434	0.12862	standard
3.9851	0.070634	standard
4.00366	0.181254	standard
4.0224	0.178461	standard
4.04108	0.0675485	standard
5.42687	0.451001	standard
8.07088	0.225541	standard
9.35822	0.225523	standard
2.486	1.0	standard
2.58796	0.998665	standard
3.23167	0.12602	standard
3.24572	0.234772	standard
3.25977	0.12722	standard
3.99197	0.0698581	standard
4.00591	0.181137	standard
4.01995	0.180369	standard
4.03393	0.0690005	standard
5.42687	0.449728	standard
8.07088	0.224882	standard
9.35822	0.22487	standard
2.486	1.0	standard
2.58796	0.999552	standard
3.23457	0.126579	standard
3.24577	0.235499	standard
3.25702	0.127512	standard
3.99611	0.069918	standard
4.00726	0.181524	standard
4.0185	0.180973	standard
4.02969	0.0692887	standard
5.42687	0.449132	standard
8.07088	0.224579	standard
9.35822	0.224574	standard
2.486	0.998291	standard
2.58796	1.0	standard
3.23648	0.127257	standard
3.24582	0.235876	standard
3.25515	0.127257	standard
3.99885	0.0696305	standard
4.00818	0.181335	standard
4.01757	0.181335	standard
4.0269	0.0696297	standard
5.42687	0.448186	standard
8.07088	0.224099	standard
9.35822	0.224082	standard
2.486	1.0	standard
2.58796	1.0	standard
3.23776	0.127229	standard
3.24582	0.236195	standard
3.25387	0.127228	standard
4.00089	0.0699077	standard
4.00883	0.181851	standard
4.01685	0.181749	standard
4.02486	0.0697105	standard
5.42687	0.448164	standard
8.07088	0.22409	standard
9.35822	0.224127	standard
2.486	0.998776	standard
2.58796	1.0	standard
3.23835	0.128005	standard
3.24582	0.237273	standard
3.25328	0.128004	standard
4.00165	0.0701264	standard
4.00908	0.182594	standard
4.01658	0.182557	standard
4.02405	0.0700553	standard
5.42687	0.445712	standard
8.07088	0.22285	standard
9.35822	0.222877	standard
2.486	0.998334	standard
2.58796	1.0	standard
3.23884	0.128078	standard
3.24582	0.237268	standard
3.25284	0.127958	standard
4.00237	0.070165	standard
4.00932	0.182532	standard
4.01636	0.182376	standard
4.02338	0.0699411	standard
5.42687	0.445553	standard
8.07088	0.222801	standard
9.35822	0.22284	standard
2.486	0.999148	standard
2.58796	1.0	standard
3.23958	0.128015	standard
3.24582	0.237225	standard
3.25206	0.128016	standard
4.00349	0.07013	standard
4.0097	0.182571	standard
4.01595	0.182571	standard
4.02216	0.07013	standard
5.42687	0.445845	standard
8.07088	0.222881	standard
9.35822	0.222899	standard
2.486	0.998703	standard
2.58796	1.0	standard
3.23992	0.127711	standard
3.24587	0.237367	standard
3.25176	0.128049	standard
4.004	0.0700888	standard
4.00987	0.182388	standard
4.01579	0.182344	standard
4.0217	0.0700111	standard
5.42687	0.445836	standard
8.07088	0.222868	standard
9.35822	0.222838	standard
2.486	1.0	standard
2.58796	0.99951	standard
3.24021	0.127739	standard
3.24587	0.237404	standard
3.25147	0.1281	standard
4.00444	0.070121	standard
4.01002	0.182518	standard
4.01565	0.182473	standard
4.02126	0.0700411	standard
5.42687	0.445889	standard
8.07088	0.22293	standard
9.35822	0.22297	standard
2.486	1.0	standard
2.58796	0.999451	standard
3.24076	0.128005	standard
3.24587	0.23745	standard
3.25097	0.128005	standard
4.00518	0.0700497	standard
4.01027	0.182422	standard
4.01538	0.182422	standard
4.02046	0.0700497	standard
5.42687	0.445913	standard
8.07088	0.222939	standard
9.35822	0.222931	standard
2.486	1.0	standard
2.58796	0.999489	standard
3.24154	0.128007	standard
3.24587	0.237498	standard
3.25019	0.128006	standard
4.00636	0.0700298	standard
4.01066	0.182431	standard
4.01499	0.182431	standard
4.01929	0.0700298	standard
5.42687	0.445692	standard
8.07088	0.222924	standard
9.35822	0.222946	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Thiamine-monophosphate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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