Thiamin

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.07637
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
	Note 1	Done but missing peak 32?
	Note 2	22,23,24?19,20,21
	Note 3	25,26?27,28

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	19	20	21	32	30	31	29	22	23	24	25	26	27	28
19	2.578	-14.9	-14.9	0	0	0	0	0	0	0	0	0	0	0
20	0	2.578	-14.9	0	0	0	0	0	0	0	0	0	0	0
21	0	0	2.578	0	0	0	0	0	0	0	0	0	0	0
32	0	0	0	6.0	0	0	0	0	0	0	0	0	0	0
30	0	0	0	0	5.458	-12.4	0	0	0	0	0	0	0	0
31	0	0	0	0	0	5.458	0	0	0	0	0	0	0	0
29	0	0	0	0	0	0	8.066	0	0	0	0	0	0	0
22	0	0	0	0	0	0	0	2.49	-14.9	-14.9	0	0	0	0
23	0	0	0	0	0	0	0	0	2.49	-14.9	0	0	0	0
24	0	0	0	0	0	0	0	0	0	2.49	0	0	0	0
25	0	0	0	0	0	0	0	0	0	0	3.194	-12.4	5.682	5.682
26	0	0	0	0	0	0	0	0	0	0	0	3.194	5.682	5.682
27	0	0	0	0	0	0	0	0	0	0	0	0	3.89	-12.4
28	0	0	0	0	0	0	0	0	0	0	0	0	0	3.89

Spectra

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

PPM	Amplitude	Peak Type
2.49007	0.999891	standard
2.57814	1.0	standard
3.17963	0.141676	standard
3.19374	0.272784	standard
3.20786	0.14966	standard
3.87611	0.14964	standard
3.89023	0.272762	standard
3.90434	0.141654	standard
5.45851	0.666203	standard
6.00007	0.331244	standard
8.06602	0.331529	standard
2.49056	0.999392	standard
2.57765	1.0	standard
3.04933	0.0844971	standard
3.18655	0.210721	standard
3.31832	0.176919	standard
3.76565	0.175998	standard
3.8974	0.208531	standard
4.03435	0.0807261	standard
5.45851	0.619793	standard
6.00007	0.309948	standard
8.06602	0.308452	standard
2.49017	0.999589	standard
2.57804	1.0	standard
3.09518	0.103003	standard
3.18849	0.239374	standard
3.28087	0.169453	standard
3.8031	0.168846	standard
3.89547	0.238262	standard
3.98879	0.101463	standard
5.45851	0.644002	standard
6.00007	0.320798	standard
8.06602	0.320484	standard
2.4901	0.999772	standard
2.57811	1.00001	standard
3.12033	0.114069	standard
3.19054	0.253884	standard
3.26063	0.165084	standard
3.82344	0.164731	standard
3.89346	0.253262	standard
3.96369	0.1132	standard
5.45851	0.653651	standard
6.00007	0.325514	standard
8.06602	0.325045	standard
2.49009	0.999904	standard
2.57812	1.0	standard
3.12873	0.117838	standard
3.19118	0.258104	standard
3.25362	0.163365	standard
3.83041	0.163248	standard
3.89281	0.257478	standard
3.95528	0.117131	standard
5.45851	0.656038	standard
6.00007	0.326446	standard
8.06602	0.326269	standard
2.49008	0.999575	standard
2.57813	1.0	standard
3.13543	0.12069	standard
3.19166	0.26104	standard
3.24799	0.162112	standard
3.83608	0.161893	standard
3.8923	0.260709	standard
3.94864	0.120213	standard
5.45851	0.658013	standard
6.00007	0.327608	standard
8.06602	0.327154	standard
2.49007	0.999872	standard
2.57814	1.0	standard
3.16509	0.133768	standard
3.19335	0.271577	standard
3.22158	0.154848	standard
3.86244	0.154583	standard
3.89067	0.271152	standard
3.91888	0.13372	standard
5.45851	0.664424	standard
6.00007	0.330815	standard
8.06602	0.330473	standard
2.49007	1.0	standard
2.57814	0.999862	standard
3.1748	0.137904	standard
3.19365	0.273407	standard
3.2125	0.151918	standard
3.87157	0.151988	standard
3.89035	0.273229	standard
3.90917	0.137905	standard
5.45851	0.665703	standard
6.00007	0.331438	standard
8.06602	0.331595	standard
2.49007	0.9997	standard
2.57814	1.0	standard
3.17963	0.141665	standard
3.19374	0.272722	standard
3.20791	0.149733	standard
3.87611	0.149631	standard
3.89023	0.272703	standard
3.90439	0.141712	standard
5.45851	0.665807	standard
6.00007	0.331435	standard
8.06602	0.331621	standard
2.49007	0.999564	standard
2.57814	1.0	standard
3.18254	0.143111	standard
3.19379	0.274328	standard
3.20514	0.147117	standard
3.87893	0.147315	standard
3.89018	0.274318	standard
3.90153	0.142886	standard
5.45851	0.666209	standard
6.00007	0.331656	standard
8.06602	0.331532	standard
2.49007	0.999759	standard
2.57814	1.0	standard
3.18442	0.144993	standard
3.19384	0.274569	standard
3.20327	0.144992	standard
3.88075	0.1452	standard
3.89018	0.274126	standard
3.89961	0.1452	standard
5.45851	0.666038	standard
6.00007	0.331407	standard
8.06602	0.331547	standard
2.49007	0.999876	standard
2.57814	1.0	standard
3.18575	0.145118	standard
3.19384	0.274452	standard
3.20194	0.145118	standard
3.88209	0.145367	standard
3.89013	0.274517	standard
3.89822	0.145121	standard
5.45851	0.665906	standard
6.00007	0.331299	standard
8.06602	0.33123	standard
2.49007	0.99987	standard
2.57814	1.0	standard
3.18634	0.145322	standard
3.19384	0.27453	standard
3.20144	0.145008	standard
3.88263	0.145316	standard
3.89013	0.274524	standard
3.89773	0.145002	standard
5.45851	0.66644	standard
6.00007	0.33148	standard
8.06602	0.331615	standard
2.49007	0.999883	standard
2.57814	1.0	standard
3.18684	0.145314	standard
3.19387	0.27464	standard
3.20095	0.145148	standard
3.88307	0.145343	standard
3.89013	0.274482	standard
3.89724	0.145047	standard
5.45851	0.665967	standard
6.00007	0.331649	standard
8.06602	0.331865	standard
2.49007	0.999881	standard
2.57814	1.0	standard
3.18762	0.145224	standard
3.19389	0.274873	standard
3.20016	0.145222	standard
3.88386	0.145371	standard
3.89013	0.274447	standard
3.89645	0.14502	standard
5.45851	0.666266	standard
6.00007	0.331863	standard
8.06602	0.331479	standard
2.49007	1.0	standard
2.57814	0.999763	standard
3.18792	0.145025	standard
3.19389	0.274693	standard
3.19986	0.145025	standard
3.88421	0.145237	standard
3.89013	0.274421	standard
3.8961	0.145219	standard
5.45851	0.666384	standard
6.00007	0.331313	standard
8.06602	0.331451	standard
2.49007	0.999868	standard
2.57814	1.0	standard
3.18822	0.145023	standard
3.19389	0.274734	standard
3.19957	0.145023	standard
3.88451	0.145247	standard
3.89013	0.274428	standard
3.89581	0.145237	standard
5.45851	0.666719	standard
6.00007	0.331514	standard
8.06602	0.331437	standard
2.49007	0.999632	standard
2.57814	1.0	standard
3.18876	0.145506	standard
3.19389	0.274538	standard
3.19902	0.145506	standard
3.885	0.145261	standard
3.89013	0.274047	standard
3.89526	0.145262	standard
5.45851	0.666436	standard
6.00007	0.331425	standard
8.06602	0.331854	standard
2.49007	0.999533	standard
2.57814	1.0	standard
3.18955	0.145688	standard
3.19389	0.27428	standard
3.19823	0.145688	standard
3.88579	0.145345	standard
3.89013	0.273594	standard
3.89447	0.145348	standard
5.45851	0.666523	standard
6.00007	0.331975	standard
8.06602	0.331964	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Thiamin

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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