M-Cresol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01769
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
	Note 1	13?14

Sample description:

Compound	Type	Concentration
m-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	15	12	13	14
9	2.284	-14.9	-14.9	0	0	0	0
10	0	2.284	-14.9	0	0	0	0
11	0	0	2.284	0	0	0	0
15	0	0	0	6.766	0	1.015	2.714
12	0	0	0	0	6.825	7.604	0
13	0	0	0	0	0	7.199	7.939
14	0	0	0	0	0	0	6.717

Spectra

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

PPM	Amplitude	Peak Type
2.28445	1.0	standard
6.70589	0.0869476	standard
6.71119	0.102909	standard
6.72174	0.0912582	standard
6.72699	0.108096	standard
6.76391	0.16918	standard
6.76783	0.146898	standard
6.81727	0.164114	standard
6.83249	0.175939	standard
7.1844	0.072711	standard
7.19985	0.134639	standard
7.21525	0.0650025	standard
2.28445	1.0	standard
6.62876	0.0899191	standard
6.73549	0.262129	standard
6.78423	0.471548	standard
6.89365	0.258342	standard
7.04369	0.142855	standard
7.21486	0.0681241	standard
7.25661	0.0632341	standard
7.37792	0.0217241	standard
7.44189	0.0278441	standard
2.28445	1.0	standard
6.618	0.056615	standard
6.66136	0.106437	standard
6.77215	0.497437	standard
6.87697	0.232774	standard
7.08322	0.105964	standard
7.20335	0.0860691	standard
7.2295	0.079939	standard
7.31895	0.027353	standard
7.35471	0.0334771	standard
2.28445	1.0	standard
6.64436	0.0625811	standard
6.67674	0.109116	standard
6.76789	0.520984	standard
6.86621	0.216558	standard
7.10885	0.0861952	standard
7.12844	0.0697871	standard
7.20104	0.0953391	standard
7.2187	0.0899281	standard
7.29138	0.033839	standard
7.31203	0.036802	standard
2.28445	1.0	standard
6.65284	0.0639042	standard
6.68174	0.108004	standard
6.76473	0.443099	standard
6.86225	0.211455	standard
7.11812	0.0824591	standard
7.13349	0.071771	standard
7.20061	0.0991131	standard
7.21513	0.0946032	standard
7.2821	0.0364244	standard
7.29827	0.0384835	standard
2.28445	1.0	standard
6.65951	0.0663039	standard
6.68558	0.109212	standard
6.76159	0.392551	standard
6.85899	0.207585	standard
7.12576	0.0800154	standard
7.13801	0.0732522	standard
7.20047	0.103879	standard
7.21238	0.101197	standard
7.27447	0.0399154	standard
7.28729	0.04062	standard
2.28445	1.0	standard
6.68902	0.076603	standard
6.70213	0.106232	standard
6.72801	0.0835641	standard
6.74117	0.151519	standard
6.7623	0.197541	standard
6.80508	0.160173	standard
6.84304	0.188048	standard
7.1636	0.0777731	standard
7.20083	0.125699	standard
7.23858	0.0553303	standard
2.28445	1.0	standard
6.69849	0.081385	standard
6.70725	0.104244	standard
6.72467	0.0879602	standard
6.73348	0.122522	standard
6.76291	0.180151	standard
6.76879	0.143192	standard
6.81197	0.160833	standard
6.83727	0.181632	standard
7.17474	0.076272	standard
7.20031	0.130187	standard
7.22582	0.060646	standard
2.28445	1.0	standard
6.70315	0.0846069	standard
6.70969	0.103253	standard
6.72286	0.0902493	standard
6.72946	0.113195	standard
6.76351	0.174204	standard
6.76828	0.146291	standard
6.81529	0.162375	standard
6.83432	0.178457	standard
7.18069	0.0750171	standard
7.19998	0.133884	standard
7.21923	0.0634958	standard
2.28445	1.0	standard
6.70589	0.0869456	standard
6.71119	0.102909	standard
6.72174	0.0914453	standard
6.72694	0.108302	standard
6.76391	0.169145	standard
6.76783	0.146871	standard
6.81727	0.164123	standard
6.83246	0.17597	standard
7.1844	0.0726984	standard
7.19985	0.134621	standard
7.21524	0.0649932	standard
2.28445	1.0	standard
6.70776	0.0891235	standard
6.71208	0.102992	standard
6.72093	0.0917504	standard
6.72531	0.104865	standard
6.76422	0.166507	standard
6.76756	0.149049	standard
6.81856	0.166282	standard
6.83125	0.173528	standard
7.18685	0.0717985	standard
7.19973	0.134984	standard
7.21261	0.0673231	standard
2.28445	1.0	standard
6.70903	0.0900613	standard
6.71279	0.102516	standard
6.72032	0.0923218	standard
6.72408	0.102999	standard
6.76441	0.164301	standard
6.7674	0.15083	standard
6.81955	0.166699	standard
6.83036	0.172943	standard
7.18864	0.0703652	standard
7.19968	0.133533	standard
7.21072	0.0670847	standard
2.28445	1.0	standard
6.70952	0.090042	standard
6.71309	0.101949	standard
6.72012	0.0928983	standard
6.72358	0.102611	standard
6.76454	0.164118	standard
6.76728	0.152045	standard
6.81995	0.167951	standard
6.83006	0.171575	standard
7.18938	0.0698165	standard
7.1997	0.135254	standard
7.20998	0.0676078	standard
2.28445	1.0	standard
6.71001	0.0907194	standard
6.71328	0.101967	standard
6.71991	0.0930516	standard
6.72319	0.101977	standard
6.76466	0.164604	standard
6.76712	0.150748	standard
6.82025	0.168008	standard
6.82976	0.171414	standard
7.19001	0.0699991	standard
7.19968	0.133946	standard
7.20932	0.0700453	standard
2.28445	1.0	standard
6.7108	0.0917555	standard
6.71368	0.102068	standard
6.71956	0.0928805	standard
6.7225	0.100584	standard
6.76481	0.161348	standard
6.76705	0.152568	standard
6.82074	0.168773	standard
6.82917	0.17058	standard
7.19107	0.0682772	standard
7.19965	0.134246	standard
7.20819	0.0675193	standard
2.28445	1.0	standard
6.71109	0.0915382	standard
6.71389	0.10156	standard
6.71941	0.0932528	standard
6.72221	0.100217	standard
6.76479	0.162398	standard
6.76692	0.150663	standard
6.82104	0.168838	standard
6.82897	0.170554	standard
7.19149	0.0691781	standard
7.19957	0.135991	standard
7.20777	0.0684481	standard
2.28445	1.0	standard
6.71139	0.0920969	standard
6.71398	0.101631	standard
6.71931	0.0937747	standard
6.72191	0.100288	standard
6.76477	0.162962	standard
6.76696	0.151196	standard
6.82124	0.168865	standard
6.82877	0.170498	standard
7.19192	0.067693	standard
7.19956	0.133387	standard
7.20733	0.0696766	standard
2.28445	1.0	standard
6.71188	0.0923408	standard
6.71429	0.100789	standard
6.71906	0.0940365	standard
6.72142	0.0998972	standard
6.76489	0.163476	standard
6.76684	0.153259	standard
6.82153	0.169587	standard
6.82847	0.169573	standard
7.19257	0.070284	standard
7.19958	0.13094	standard
7.2066	0.070284	standard
2.28445	1.0	standard
6.71256	0.0928714	standard
6.71459	0.100293	standard
6.7187	0.0947329	standard
6.72073	0.0986304	standard
6.76506	0.160894	standard
6.76659	0.153044	standard
6.82213	0.169577	standard
6.82798	0.169563	standard
7.19361	0.0689168	standard
7.19958	0.133669	standard
7.20555	0.0689168	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

M-Cresol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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