1-Methyl-2-imidazolidinethione

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03853
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H8N2S/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)
	Note 1	11,12?13,14

Sample description:

Compound	Type	Concentration
1-Methyl-2-imidazolidinethione	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

	8	9	10	11	12	13	14
8	3.035	-14.0	-14.0	0	0	0	0
9	0	3.035	-14.0	0	0	0	0
10	0	0	3.035	0	0	0	0
11	0	0	0	3.741	-14.0	10.114	10.114
12	0	0	0	0	3.741	10.114	10.114
13	0	0	0	0	0	3.547	-14.0
14	0	0	0	0	0	0	3.547

Spectra

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

PPM	Amplitude	Peak Type
3.035	1.0	standard
3.5291	0.117837	standard
3.54596	0.280537	standard
3.56262	0.175292	standard
3.72532	0.171769	standard
3.74204	0.280216	standard
3.75886	0.12045	standard
3.035	1.0	standard
3.32983	0.0336391	standard
3.55319	0.266859	standard
3.64399	0.690961	standard
3.73474	0.265816	standard
3.95738	0.0272721	standard
4.11409	0.00932813	standard
4.16572	0.009923	standard
3.035	1.0	standard
3.28088	0.019699	standard
3.3449	0.0194251	standard
3.40018	0.036423	standard
3.54907	0.251208	standard
3.63126	0.434371	standard
3.65672	0.4343	standard
3.73892	0.250667	standard
3.88765	0.0347322	standard
3.9428	0.0168761	standard
4.00667	0.0154311	standard
3.035	1.0	standard
3.35819	0.0230292	standard
3.43229	0.0506484	standard
3.54652	0.249797	standard
3.62392	0.320185	standard
3.66407	0.320125	standard
3.74148	0.249242	standard
3.85568	0.049889	standard
3.92975	0.021731	standard
3.035	1.0	standard
3.38316	0.025787	standard
3.44637	0.0648451	standard
3.54579	0.242529	standard
3.62101	0.288473	standard
3.66699	0.288426	standard
3.74221	0.242575	standard
3.84163	0.0643091	standard
3.90481	0.0249344	standard
3.035	1.0	standard
3.40269	0.028688	standard
3.45745	0.0592031	standard
3.54546	0.234808	standard
3.61798	0.265553	standard
3.67001	0.265509	standard
3.74254	0.234756	standard
3.83054	0.0588031	standard
3.88531	0.028088	standard
3.035	1.0	standard
3.48395	0.0542035	standard
3.49801	0.0639044	standard
3.52851	0.0889538	standard
3.54606	0.207851	standard
3.58572	0.169318	standard
3.59228	0.182052	standard
3.69572	0.182031	standard
3.70228	0.169295	standard
3.74194	0.208037	standard
3.75949	0.0889158	standard
3.78999	0.0638334	standard
3.80405	0.0541235	standard
3.035	1.0	standard
3.5076	0.0729827	standard
3.5134	0.0780646	standard
3.54605	0.221151	standard
3.57572	0.163255	standard
3.57835	0.166943	standard
3.70964	0.166932	standard
3.71228	0.163245	standard
3.74194	0.221388	standard
3.7746	0.0780388	standard
3.78039	0.0729547	standard
3.035	1.0	standard
3.51883	0.090901	standard
3.52109	0.0931994	standard
3.54594	0.240856	standard
3.57031	0.167044	standard
3.71769	0.167042	standard
3.74206	0.241285	standard
3.76677	0.0922339	standard
3.76924	0.0897738	standard
3.035	1.0	standard
3.5258	0.105947	standard
3.54584	0.261958	standard
3.56567	0.173539	standard
3.72233	0.173534	standard
3.74216	0.261974	standard
3.7622	0.105938	standard
3.035	1.0	standard
3.5291	0.117864	standard
3.54596	0.280442	standard
3.56262	0.175333	standard
3.72532	0.171813	standard
3.74203	0.280551	standard
3.7589	0.117858	standard
3.035	1.0	standard
3.53169	0.128951	standard
3.54611	0.29443	standard
3.56049	0.175623	standard
3.72751	0.175619	standard
3.74189	0.294357	standard
3.75631	0.128946	standard
3.035	1.0	standard
3.53273	0.131036	standard
3.54615	0.296332	standard
3.55959	0.178978	standard
3.72841	0.178978	standard
3.74184	0.296503	standard
3.75527	0.131034	standard
3.035	1.0	standard
3.53357	0.133364	standard
3.54621	0.30389	standard
3.5588	0.175629	standard
3.7292	0.175617	standard
3.74179	0.303037	standard
3.75443	0.133353	standard
3.035	1.0	standard
3.53505	0.138896	standard
3.54628	0.309048	standard
3.55751	0.177885	standard
3.73049	0.177879	standard
3.74172	0.308683	standard
3.75295	0.13889	standard
3.035	1.0	standard
3.53569	0.141981	standard
3.54631	0.3093	standard
3.55691	0.175574	standard
3.73104	0.179534	standard
3.74167	0.314058	standard
3.7523	0.141965	standard
3.035	1.0	standard
3.53624	0.145106	standard
3.54633	0.311832	standard
3.55647	0.177541	standard
3.73153	0.177536	standard
3.74167	0.311556	standard
3.75176	0.145101	standard
3.035	1.0	standard
3.53867	0.148394	standard
3.54645	0.323447	standard
3.55418	0.176992	standard
3.73381	0.17699	standard
3.74155	0.323399	standard
3.74933	0.148393	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-Methyl-2-imidazolidinethione

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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