O-Cresol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02072
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
	Note 1	Oscar Li

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	12	13	14	15
9	2.204	-12.4	-12.4	0	0	0	0
10	0	2.204	-12.4	0	0	0	0
11	0	0	2.204	0	0	0	0
12	0	0	0	6.907	7.368	7.78	0
13	0	0	0	0	7.144	0	7.78
14	0	0	0	0	0	7.207	0
15	0	0	0	0	0	0	6.894

Spectra

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

PPM	Amplitude	Peak Type
2.20421	1.0	standard
6.88581	0.185863	standard
6.89056	0.136923	standard
6.90154	0.238226	standard
6.90582	0.223969	standard
6.92144	0.106344	standard
7.1298	0.102483	standard
7.14488	0.170468	standard
7.15995	0.0830806	standard
7.19955	0.182721	standard
7.21503	0.165617	standard
2.20421	1.0	standard
7.01366	0.46112	standard
7.13085	0.335075	standard
7.29698	0.0979661	standard
2.20421	1.0	standard
6.93779	0.302443	standard
6.993	0.264643	standard
7.05626	0.240995	standard
7.15918	0.318999	standard
7.27665	0.114923	standard
2.20421	1.0	standard
6.84102	0.140091	standard
6.92957	0.282564	standard
6.97961	0.203621	standard
7.07183	0.186862	standard
7.16436	0.332929	standard
7.26361	0.138339	standard
2.20421	1.0	standard
6.84643	0.146895	standard
6.92662	0.279008	standard
6.97393	0.187288	standard
7.0776	0.173259	standard
7.16622	0.311102	standard
7.2562	0.143583	standard
2.20421	1.0	standard
6.85097	0.152814	standard
6.92435	0.276206	standard
6.96884	0.175659	standard
7.0826	0.163124	standard
7.17015	0.278807	standard
7.25071	0.145563	standard
2.20421	1.0	standard
6.87208	0.196998	standard
6.90906	0.305463	standard
6.94143	0.131522	standard
7.10989	0.121872	standard
7.14735	0.167657	standard
7.18807	0.246508	standard
7.22772	0.154238	standard
2.20421	1.0	standard
6.88023	0.229056	standard
6.90577	0.355912	standard
6.93062	0.117268	standard
7.12061	0.111096	standard
7.14572	0.164551	standard
7.1709	0.0855179	standard
7.19472	0.192029	standard
7.22054	0.16051	standard
2.20421	1.0	standard
6.88417	0.207276	standard
6.90427	0.306283	standard
6.92493	0.110474	standard
7.12629	0.105689	standard
7.14515	0.169325	standard
7.16396	0.0825519	standard
7.19772	0.184934	standard
7.21705	0.163395	standard
2.20421	1.0	standard
6.88581	0.18585	standard
6.89056	0.136891	standard
6.90154	0.238191	standard
6.90582	0.223933	standard
6.92144	0.106332	standard
7.1298	0.102475	standard
7.14488	0.170463	standard
7.15995	0.0830775	standard
7.19955	0.182714	standard
7.21503	0.165615	standard
2.20421	1.0	standard
6.88708	0.178135	standard
6.89418	0.132041	standard
6.89998	0.218208	standard
6.90632	0.197501	standard
6.91908	0.103169	standard
7.13213	0.100413	standard
7.14473	0.17037	standard
7.15733	0.0840903	standard
7.20074	0.18031	standard
7.21369	0.167365	standard
2.20421	1.0	standard
6.88803	0.175513	standard
6.89897	0.219709	standard
6.90657	0.186785	standard
6.9174	0.100961	standard
7.13391	0.0984025	standard
7.14468	0.170685	standard
7.15545	0.0853471	standard
7.20163	0.179221	standard
7.21271	0.16819	standard
2.20421	1.0	standard
6.88837	0.174536	standard
6.89845	0.230767	standard
6.90659	0.182633	standard
6.91671	0.100157	standard
7.1346	0.0979099	standard
7.14463	0.171299	standard
7.15466	0.0856864	standard
7.20203	0.178169	standard
7.21231	0.169243	standard
2.20421	1.0	standard
6.88871	0.173926	standard
6.89812	0.249926	standard
6.90665	0.181787	standard
6.91612	0.0988611	standard
7.13519	0.0974591	standard
7.14461	0.170394	standard
7.15402	0.085908	standard
7.20232	0.177104	standard
7.21201	0.170078	standard
2.20421	1.0	standard
6.8893	0.173817	standard
6.89803	0.262038	standard
6.90667	0.177928	standard
6.91503	0.0976119	standard
7.13618	0.0963653	standard
7.14453	0.169307	standard
7.15298	0.0876742	standard
7.20282	0.176668	standard
7.21142	0.170431	standard
2.20421	1.0	standard
6.88949	0.174187	standard
6.89792	0.244544	standard
6.90667	0.17679	standard
6.91464	0.0962077	standard
7.13658	0.0949943	standard
7.14453	0.169961	standard
7.15249	0.0879395	standard
7.20302	0.175289	standard
7.21122	0.171581	standard
2.20421	1.0	standard
6.88969	0.173861	standard
6.89767	0.222843	standard
6.90672	0.176941	standard
6.91424	0.0959788	standard
7.13697	0.0947803	standard
7.14453	0.169552	standard
7.15209	0.0880663	standard
7.20321	0.175136	standard
7.21103	0.17162	standard
2.20421	1.0	standard
6.89008	0.174036	standard
6.89717	0.197217	standard
6.89952	0.131365	standard
6.90673	0.174954	standard
6.91355	0.0948511	standard
7.13766	0.0941963	standard
7.14448	0.169628	standard
7.1514	0.0893097	standard
7.20361	0.174421	standard
7.21063	0.172486	standard
2.20421	1.0	standard
6.89058	0.174376	standard
6.89662	0.182791	standard
6.9009	0.104769	standard
6.90678	0.173845	standard
6.91256	0.0935144	standard
7.13865	0.0921559	standard
7.14448	0.169162	standard
7.15031	0.0902384	standard
7.2041	0.173601	standard
7.21014	0.172766	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

O-Cresol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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