1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02960
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
	Note 1	not very clean sample (10-20% contaminant)

Sample description:

Compound	Type	Concentration
1-(2-Hydroxy-4-methoxyphenyl)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

	13	14	15	16	17	18	19	20	21
13	2.603	-14.0	-14.0	0	0	0	0	0	0
14	0	2.603	-14.0	0	0	0	0	0	0
15	0	0	2.603	0	0	0	0	0	0
16	0	0	0	3.88	-14.0	-14.0	0	0	0
17	0	0	0	0	3.88	-14.0	0	0	0
18	0	0	0	0	0	3.88	0	0	0
19	0	0	0	0	0	0	6.628	9.392	1.526
20	0	0	0	0	0	0	0	7.894	0
21	0	0	0	0	0	0	0	0	6.528

Spectra

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

PPM	Amplitude	Peak Type
2.60284	1.0	standard
3.87996	0.999848	standard
6.52655	0.219022	standard
6.52854	0.219509	standard
6.61903	0.113284	standard
6.62085	0.113505	standard
6.63469	0.113477	standard
6.63651	0.112798	standard
7.8862	0.168238	standard
7.90177	0.168324	standard
2.60284	0.999279	standard
3.87996	1.0	standard
6.51419	0.375298	standard
6.71992	0.147928	standard
7.78337	0.171415	standard
8.02585	0.117621	standard
2.60284	0.999516	standard
3.87996	1.0	standard
6.53632	0.405305	standard
6.69153	0.137082	standard
6.70876	0.12108	standard
7.82289	0.170537	standard
7.97459	0.135234	standard
2.60284	1.0	standard
3.87996	0.999235	standard
6.53516	0.276319	standard
6.55596	0.185253	standard
6.67642	0.130828	standard
6.69016	0.117357	standard
7.83873	0.178104	standard
7.95453	0.150485	standard
2.60284	0.999636	standard
3.87996	1.0	standard
6.5341	0.257775	standard
6.56634	0.149931	standard
6.67134	0.129068	standard
6.68357	0.116961	standard
7.84444	0.17844	standard
7.94773	0.153355	standard
2.60284	1.0	standard
3.87996	0.999946	standard
6.53343	0.248471	standard
6.573	0.135707	standard
6.66717	0.127259	standard
6.67827	0.11622	standard
7.84906	0.178055	standard
7.94228	0.155207	standard
2.60284	1.0	standard
3.87996	0.999052	standard
6.52485	0.213963	standard
6.53048	0.229695	standard
6.60095	0.115838	standard
6.60663	0.106479	standard
6.64791	0.118024	standard
6.65368	0.111606	standard
7.87093	0.171363	standard
7.91778	0.164521	standard
2.60284	1.0	standard
3.87996	0.999544	standard
6.52567	0.217025	standard
6.52948	0.225539	standard
6.61001	0.114953	standard
6.61381	0.109991	standard
6.64137	0.114636	standard
6.64518	0.111292	standard
7.87847	0.168866	standard
7.9098	0.167672	standard
2.60284	0.999421	standard
3.87996	1.0	standard
6.5261	0.218141	standard
6.529	0.222593	standard
6.61445	0.112741	standard
6.61743	0.110248	standard
6.63796	0.112377	standard
6.64094	0.110623	standard
7.88233	0.168098	standard
7.90579	0.168136	standard
2.60284	1.0	standard
3.87996	0.999863	standard
6.5264	0.220082	standard
6.52867	0.222122	standard
6.61716	0.11232	standard
6.61952	0.111577	standard
6.63603	0.113866	standard
6.63823	0.112953	standard
7.88461	0.168393	standard
7.90336	0.168251	standard
2.60284	0.999367	standard
3.87996	1.0	standard
6.52655	0.218859	standard
6.52854	0.219415	standard
6.61903	0.113266	standard
6.62085	0.113376	standard
6.63469	0.113357	standard
6.63651	0.11282	standard
7.8862	0.1684	standard
7.90177	0.168184	standard
2.60284	1.0	standard
3.87996	0.999876	standard
6.52672	0.219876	standard
6.52838	0.22035	standard
6.62025	0.111972	standard
6.62191	0.112162	standard
6.63363	0.112267	standard
6.63529	0.111727	standard
7.88729	0.168415	standard
7.90068	0.168395	standard
2.60284	0.999984	standard
3.87996	1.0	standard
6.52682	0.222474	standard
6.52827	0.22274	standard
6.62072	0.111054	standard
6.62234	0.111409	standard
6.6332	0.111446	standard
6.63483	0.11075	standard
7.88769	0.168405	standard
7.90028	0.168218	standard
2.60284	1.0	standard
3.87996	0.999748	standard
6.52676	0.216923	standard
6.52833	0.216829	standard
6.62122	0.112595	standard
6.62263	0.112964	standard
6.63291	0.112884	standard
6.63432	0.112343	standard
7.88808	0.168415	standard
7.89988	0.167961	standard
2.60284	0.999658	standard
3.87996	1.0	standard
6.52696	0.22109	standard
6.52823	0.221043	standard
6.62186	0.109722	standard
6.62328	0.110285	standard
6.63239	0.112493	standard
6.63366	0.112111	standard
7.88878	0.168443	standard
7.89919	0.168373	standard
2.60284	0.999631	standard
3.87996	1.0	standard
6.52695	0.221645	standard
6.52813	0.221694	standard
6.62228	0.112514	standard
6.62346	0.112918	standard
6.63205	0.110319	standard
6.6334	0.109701	standard
7.88898	0.168107	standard
7.89889	0.168241	standard
2.60284	0.999958	standard
3.87996	1.0	standard
6.52692	0.217286	standard
6.52817	0.217385	standard
6.62257	0.113083	standard
6.62366	0.113595	standard
6.63185	0.110845	standard
6.63311	0.1104	standard
7.88927	0.168116	standard
7.89869	0.168205	standard
2.60284	0.999805	standard
3.87996	1.0	standard
6.52709	0.21915	standard
6.528	0.219243	standard
6.6237	0.111167	standard
6.62461	0.11164	standard
6.63093	0.111506	standard
6.63185	0.111214	standard
7.89037	0.167975	standard
7.8976	0.168143	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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