4-Hydroxy-2,3,6-trimethylphenyl acetate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05090
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3
	Note 1	15,16,17?18,19,20?21,22,23?24,25,26

Sample description:

Compound	Type	Concentration
4-Hydroxy-2,3,6-trimethylphenyl acetate	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

	15	16	17	18	19	20	21	22	23	24	25	26	27
15	1.579	7.32	7.32	0	0	0	0	0	0	0	0	0	0
16	0	1.578	7.32	0	0	0	0	0	0	0	0	0	0
17	0	0	1.579	0	0	0	0	0	0	0	0	0	0
18	0	0	0	1.901	7.41	7.41	0	0	0	0	0	0	0
19	0	0	0	0	1.901	7.41	0	0	0	0	0	0	0
20	0	0	0	0	0	1.901	0	0	0	0	0	0	0
21	0	0	0	0	0	0	2.007	7.41	7.41	0	0	0	0
22	0	0	0	0	0	0	0	2.007	7.41	0	0	0	0
23	0	0	0	0	0	0	0	0	2.01	0	0	0	0
24	0	0	0	0	0	0	0	0	0	2.183	8.55	8.55	0
25	0	0	0	0	0	0	0	0	0	0	2.181	8.55	0
26	0	0	0	0	0	0	0	0	0	0	0	2.188	0
27	0	0	0	0	0	0	0	0	0	0	0	0	5.684

Spectra

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

PPM	Amplitude	Peak Type
2.02796	0.999648	standard
2.04263	1.0	standard
2.1077	0.986746	standard
2.39554	0.986971	standard
6.68327	0.327821	standard
2.03602	1.0	standard
2.10586	0.629338	standard
2.39551	0.521019	standard
6.68327	0.17004	standard
2.03567	1.0	standard
2.10731	0.640323	standard
2.39553	0.583471	standard
6.68327	0.192617	standard
2.03763	1.0	standard
2.10757	0.697731	standard
2.39554	0.661087	standard
6.68327	0.218954	standard
2.03112	0.996542	standard
2.03967	1.0	standard
2.10762	0.731251	standard
2.39554	0.700393	standard
6.68327	0.231799	standard
2.03002	0.996536	standard
2.04066	1.0	standard
2.10765	0.760919	standard
2.39554	0.73452	standard
6.68327	0.243056	standard
2.02812	0.999465	standard
2.04247	1.00005	standard
2.1077	0.910704	standard
2.39554	0.902179	standard
6.68327	0.299604	standard
2.02799	1.00011	standard
2.0426	0.999718	standard
2.1077	0.955849	standard
2.39554	0.951645	standard
6.68327	0.316323	standard
2.02797	0.999962	standard
2.04262	1.00002	standard
2.1077	0.97444	standard
2.39554	0.972362	standard
6.68327	0.323511	standard
2.02796	1.00001	standard
2.04263	0.99935	standard
2.1077	0.982063	standard
2.39554	0.980483	standard
6.68327	0.32619	standard
2.02796	1.0	standard
2.04263	0.99887	standard
2.1077	0.988746	standard
2.39554	0.986452	standard
6.68327	0.328979	standard
2.02796	0.999404	standard
2.04263	1.0	standard
2.1077	0.99068	standard
2.39554	0.991106	standard
6.68327	0.329444	standard
2.02796	1.0	standard
2.04263	0.998608	standard
2.1077	0.9912	standard
2.39554	0.990114	standard
6.68327	0.329133	standard
2.02796	1.0	standard
2.04263	0.999062	standard
2.1077	0.993203	standard
2.39554	0.992546	standard
6.68327	0.329844	standard
2.02796	1.0	standard
2.04264	0.998667	standard
2.1077	0.993828	standard
2.39554	0.993215	standard
6.68327	0.329856	standard
2.02796	1.0	standard
2.04264	0.999791	standard
2.1077	0.994375	standard
2.39554	0.994833	standard
6.68327	0.330353	standard
2.02796	0.999857	standard
2.04264	1.0	standard
2.1077	0.994206	standard
2.39554	0.994929	standard
6.68327	0.330586	standard
2.02796	0.999963	standard
2.04264	1.0	standard
2.1077	0.995643	standard
2.39554	0.996213	standard
6.68327	0.331383	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

4-Hydroxy-2,3,6-trimethylphenyl acetate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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