1-(4-Amino-2-hydroxyphenyl)ethan-1-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02908
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
1-(4-Amino-2-hydroxyphenyl)ethan-1-one	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

	12	13	14	15	16	17
12	2.519	-14.0	-14.0	0	0	0
13	0	2.519	-14.0	0	0	0
14	0	0	2.519	0	0	0
15	0	0	0	6.359	9.328	1.987
16	0	0	0	0	7.709	0
17	0	0	0	0	0	6.18

Spectra

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

PPM	Amplitude	Peak Type
2.51923	1.0	standard
6.17816	0.200537	standard
6.18124	0.200535	standard
6.34957	0.102799	standard
6.35253	0.10358	standard
6.36502	0.102713	standard
6.3681	0.101892	standard
7.70112	0.168555	standard
7.71669	0.168555	standard
2.51923	1.0	standard
6.20216	0.331991	standard
6.44444	0.134719	standard
6.48871	0.110128	standard
7.60581	0.183906	standard
7.83178	0.131658	standard
2.51923	1.0	standard
6.16444	0.176827	standard
6.19339	0.236605	standard
6.263	0.125927	standard
6.29084	0.0813362	standard
6.41774	0.124673	standard
6.44755	0.105621	standard
7.63635	0.184331	standard
7.79016	0.147429	standard
2.51923	1.0	standard
6.16809	0.183317	standard
6.19034	0.223558	standard
6.28756	0.111521	standard
6.30974	0.08563	standard
6.40373	0.119711	standard
6.42617	0.104857	standard
7.65337	0.181617	standard
7.76929	0.15379	standard
2.51923	1.0	standard
6.16938	0.18542	standard
6.18927	0.220314	standard
6.29561	0.108994	standard
6.3154	0.0875161	standard
6.399	0.117995	standard
6.41892	0.104439	standard
7.65922	0.180391	standard
7.7624	0.155548	standard
2.51923	1.0	standard
6.17047	0.187238	standard
6.18837	0.218027	standard
6.30204	0.107396	standard
6.31993	0.0890211	standard
6.39506	0.116564	standard
6.41303	0.104066	standard
7.66398	0.179359	standard
7.7569	0.156898	standard
2.51923	1.0	standard
6.17516	0.19472	standard
6.18415	0.209271	standard
6.33067	0.10455	standard
6.33966	0.096653	standard
6.37728	0.1091	standard
6.38628	0.102486	standard
7.68595	0.17308	standard
7.73255	0.164103	standard
2.51923	1.0	standard
6.17665	0.197635	standard
6.18269	0.205373	standard
6.34018	0.104729	standard
6.3461	0.10076	standard
6.3712	0.105228	standard
6.37725	0.101499	standard
7.69348	0.169516	standard
7.72452	0.16762	standard
2.51923	1.0	standard
6.17746	0.19978	standard
6.18196	0.20373	standard
6.34487	0.103825	standard
6.34937	0.102061	standard
6.36817	0.104005	standard
6.37267	0.101819	standard
7.69725	0.168575	standard
7.72055	0.168575	standard
2.51923	1.0	standard
6.1779	0.200999	standard
6.1815	0.202435	standard
6.34761	0.102881	standard
6.35121	0.102911	standard
6.36623	0.102912	standard
6.36996	0.101413	standard
7.69953	0.168568	standard
7.71817	0.168568	standard
2.51923	1.0	standard
6.17816	0.200539	standard
6.18124	0.20054	standard
6.34957	0.102799	standard
6.35253	0.10358	standard
6.36502	0.102714	standard
6.3681	0.101896	standard
7.70112	0.168555	standard
7.71669	0.168555	standard
2.51923	1.0	standard
6.17845	0.20292	standard
6.18095	0.202921	standard
6.35083	0.102033	standard
6.35345	0.102831	standard
6.36422	0.103863	standard
6.36672	0.103099	standard
7.70221	0.168571	standard
7.7155	0.168571	standard
2.51923	1.0	standard
6.17853	0.200958	standard
6.18097	0.200959	standard
6.35142	0.10326	standard
6.35374	0.104017	standard
6.3638	0.102897	standard
6.36624	0.102101	standard
7.70261	0.168543	standard
7.7151	0.168543	standard
2.51923	1.0	standard
6.17862	0.201691	standard
6.18087	0.201691	standard
6.35181	0.102466	standard
6.35406	0.103243	standard
6.3635	0.103243	standard
6.36575	0.102465	standard
7.703	0.168546	standard
7.7147	0.168547	standard
2.51923	1.0	standard
6.17871	0.202289	standard
6.18068	0.202289	standard
6.35258	0.101456	standard
6.35467	0.102279	standard
6.363	0.103559	standard
6.36497	0.102781	standard
7.7037	0.168579	standard
7.71401	0.168579	standard
2.51923	1.0	standard
6.17881	0.201912	standard
6.18069	0.201913	standard
6.35298	0.102587	standard
6.35487	0.103369	standard
6.36279	0.103369	standard
6.36468	0.102586	standard
7.7039	0.168629	standard
7.71371	0.168629	standard
2.51923	1.0	standard
6.1788	0.201676	standard
6.1806	0.201676	standard
6.35327	0.102469	standard
6.35507	0.103255	standard
6.36259	0.103254	standard
6.36439	0.102468	standard
7.70419	0.168562	standard
7.71351	0.168562	standard
2.51923	1.0	standard
6.17908	0.203144	standard
6.18041	0.203033	standard
6.35454	0.103222	standard
6.35588	0.103977	standard
6.36167	0.10207	standard
6.36312	0.101134	standard
7.70528	0.168577	standard
7.71242	0.168432	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-(4-Amino-2-hydroxyphenyl)ethan-1-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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