3-Methylcatechol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00662
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
	Note 1	3 overlaping coupled protons
	Note 2	14?15

Sample description:

Compound	Type	Concentration
3-Methylcatechol	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	14	13	15
10	2.216	-14.9	-14.9	0	0	0
11	0	2.216	-14.9	0	0	0
12	0	0	2.216	0	0	0
14	0	0	0	6.794	7.427	0.983
13	0	0	0	0	6.784	8.061
15	0	0	0	0	0	6.772

Spectra

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

PPM	Amplitude	Peak Type
2.21631	1.0	standard
6.75793	0.0184292	standard
6.77133	0.141998	standard
6.77819	0.243407	standard
6.78382	0.377675	standard
6.78917	0.246	standard
6.79695	0.160799	standard
2.21631	1.0	standard
6.78377	0.994936	standard
2.21631	1.0	standard
6.78375	0.988581	standard
2.21631	1.0	standard
6.78374	0.977999	standard
2.21631	1.0	standard
6.78376	0.972429	standard
2.21631	1.0	standard
6.78374	0.964643	standard
2.21631	1.0	standard
6.78379	0.815245	standard
6.80832	0.080202	standard
2.21631	1.0	standard
6.76555	0.0988195	standard
6.7838	0.613341	standard
6.80307	0.103466	standard
2.21631	1.0	standard
6.76912	0.120677	standard
6.78384	0.469369	standard
6.79939	0.132514	standard
2.21631	1.0	standard
6.75793	0.0184282	standard
6.77133	0.141995	standard
6.77819	0.243339	standard
6.78382	0.377561	standard
6.78917	0.245906	standard
6.79695	0.160419	standard
2.21631	1.0	standard
6.76094	0.0230293	standard
6.76685	0.0551206	standard
6.7732	0.157154	standard
6.77739	0.215169	standard
6.78383	0.313564	standard
6.78986	0.21495	standard
6.7953	0.18416	standard
2.21631	1.0	standard
6.76302	0.028257	standard
6.76725	0.0537988	standard
6.77673	0.213185	standard
6.78395	0.266756	standard
6.79045	0.203637	standard
6.79419	0.198327	standard
6.79938	0.058366	standard
2.21631	1.0	standard
6.76388	0.0310377	standard
6.7676	0.0547458	standard
6.77641	0.223602	standard
6.78397	0.250336	standard
6.79071	0.203835	standard
6.7937	0.203816	standard
6.79909	0.0581984	standard
2.21631	1.0	standard
6.76456	0.0339215	standard
6.76774	0.0550799	standard
6.77348	0.147541	standard
6.7763	0.23848	standard
6.78397	0.234947	standard
6.79086	0.206182	standard
6.79311	0.199017	standard
6.79886	0.0582698	standard
6.802	0.0298021	standard
2.21631	1.0	standard
6.76574	0.039828	standard
6.76819	0.0575436	standard
6.77377	0.150429	standard
6.77627	0.248402	standard
6.784	0.215798	standard
6.79139	0.23301	standard
6.79845	0.0592912	standard
6.80091	0.0353151	standard
2.21631	1.0	standard
6.76625	0.0429732	standard
6.76836	0.0590189	standard
6.77383	0.149307	standard
6.77629	0.227497	standard
6.78401	0.207199	standard
6.79148	0.253042	standard
6.79828	0.0600772	standard
6.8004	0.0382472	standard
2.21631	1.0	standard
6.76664	0.0456708	standard
6.76855	0.060536	standard
6.77393	0.152369	standard
6.77601	0.204484	standard
6.78402	0.200503	standard
6.79141	0.260725	standard
6.7981	0.0610948	standard
6.80005	0.0408446	standard
2.21631	1.0	standard
6.76732	0.0505479	standard
6.76892	0.0635205	standard
6.774	0.152714	standard
6.77567	0.180755	standard
6.7776	0.126664	standard
6.78413	0.188969	standard
6.79133	0.238116	standard
6.79313	0.168745	standard
6.79784	0.0635494	standard
2.21631	1.0	standard
6.76837	0.0605801	standard
6.76938	0.069884	standard
6.77412	0.157232	standard
6.7752	0.169185	standard
6.77866	0.102271	standard
6.78415	0.178711	standard
6.79011	0.127998	standard
6.79195	0.182513	standard
6.79306	0.166589	standard
6.7974	0.0704057	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methylcatechol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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