2-(4-Methoxyphenoxy)ethanethioamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.14741
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H11NO2S/c1-11-7-2-4-8(5-3-7)12-6-9(10)13/h2-5H,6H2,1H3,(H2,10,13)
	Note 1	21,22 missing (saturated?)

Sample description:

Compound	Type	Concentration
2-(4-Methoxyphenoxy)ethanethioamide	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

	14	15	16	17	18	19	20	21	22
14	3.801	-14.0	-14.0	0	0	0	0	0	0
15	0	3.801	-14.0	0	0	0	0	0	0
16	0	0	3.801	0	0	0	0	0	0
17	0	0	0	6.985	1.5	7.0	0.5	0	0
18	0	0	0	0	6.985	0.5	7.0	0	0
19	0	0	0	0	0	6.985	1.5	0	0
20	0	0	0	0	0	0	6.985	0	0
21	0	0	0	0	0	0	0	4.945	14.21
22	0	0	0	0	0	0	0	0	4.955

Spectra

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

PPM	Amplitude	Peak Type
3.80081	0.750013	standard
4.92511	0.0126821	standard
4.94928	0.338125	standard
4.9505	0.338154	standard
4.97466	0.0126341	standard
6.98459	1.0	standard
3.80081	0.750387	standard
4.94989	0.500329	standard
6.98459	1.0	standard
3.80081	0.750185	standard
4.94989	0.499857	standard
6.98459	1.0	standard
3.80081	0.750104	standard
4.94984	0.499583	standard
6.98459	1.0	standard
3.80081	0.750232	standard
4.94989	0.499314	standard
6.98459	1.0	standard
3.80081	0.749851	standard
4.94989	0.499036	standard
6.98459	1.0	standard
3.80081	0.749952	standard
4.94989	0.494214	standard
6.98459	1.0	standard
3.80081	0.750039	standard
4.94989	0.478798	standard
6.98459	1.0	standard
3.80081	0.75019	standard
4.94989	0.444938	standard
6.98459	1.0	standard
3.80081	0.749785	standard
4.92057	0.00916564	standard
4.94984	0.396486	standard
4.9792	0.00927131	standard
6.98459	1.0	standard
3.80081	0.749999	standard
4.92511	0.012815	standard
4.94928	0.338117	standard
4.9505	0.338082	standard
4.97466	0.012818	standard
6.98459	1.0	standard
3.80081	0.749984	standard
4.92828	0.0159634	standard
4.94877	0.294166	standard
4.95101	0.294147	standard
4.9714	0.0159714	standard
6.98459	1.0	standard
3.80081	0.750044	standard
4.92956	0.0176512	standard
4.94861	0.279755	standard
4.95117	0.279755	standard
4.97021	0.0176642	standard
6.98459	1.0	standard
3.80081	0.750037	standard
4.93065	0.019317	standard
4.94848	0.270524	standard
4.9512	0.270561	standard
4.96902	0.019282	standard
6.98459	1.0	standard
3.80081	0.749963	standard
4.93254	0.0227808	standard
4.94834	0.254546	standard
4.95143	0.254546	standard
4.96724	0.0227808	standard
6.98459	1.0	standard
3.80081	0.750045	standard
4.93323	0.0244347	standard
4.94823	0.247811	standard
4.95155	0.247868	standard
4.96644	0.0245477	standard
6.98459	1.0	standard
3.80081	0.749801	standard
4.93392	0.0260886	standard
4.94812	0.243107	standard
4.95155	0.243106	standard
4.96585	0.0261716	standard
6.98459	1.0	standard
3.80081	0.749984	standard
4.9368	0.0364833	standard
4.94781	0.222501	standard
4.95196	0.222503	standard
4.96288	0.0365093	standard
6.98459	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(4-Methoxyphenoxy)ethanethioamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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