Resorcinol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01275
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
	Note 1	None

Sample description:

Compound	Type	Concentration
Resorcinol	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
9	7.169	8.154	8.154	0
10	0	6.484	0	2.402
11	0	0	6.484	2.402
12	0	0	0	6.425

Spectra

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

PPM	Amplitude	Peak Type
6.41998	0.457612	standard
6.42461	0.888671	standard
6.42927	0.587122	standard
6.47325	0.969284	standard
6.47791	0.835366	standard
6.48956	1.00001	standard
6.49423	0.891926	standard
7.15267	0.433963	standard
7.16896	0.809163	standard
7.18524	0.396027	standard
-0.984382	1.0125e-05	standard
6.39214	1.0	standard
6.46838	0.570082	standard
6.54628	0.848906	standard
6.5996	0.606222	standard
6.99526	0.290987	standard
7.05867	0.135006	standard
7.16895	0.360335	standard
7.25969	0.0957831	standard
7.30085	0.0929652	standard
7.39994	0.0929704	standard
-0.902256	3.125e-06	standard
6.41494	1.0	standard
6.52872	0.54389	standard
6.5654	0.400932	standard
7.0478	0.167221	standard
7.06717	0.128777	standard
7.16936	0.289274	standard
7.22959	0.087561	standard
7.28072	0.0583714	standard
7.31719	0.0777741	standard
-0.989441	2.125e-06	standard
6.42736	1.0	standard
6.51847	0.472028	standard
6.5464	0.355325	standard
7.04485	0.0430931	standard
7.07771	0.161112	standard
7.16931	0.253228	standard
7.20244	0.0829173	standard
7.26004	0.066253	standard
7.2771	0.079383	standard
-0.585257	1.125e-06	standard
6.43181	1.0	standard
6.51482	0.489374	standard
6.53991	0.371927	standard
7.05259	0.0337402	standard
7.08772	0.180792	standard
7.16965	0.262617	standard
7.19219	0.100386	standard
7.26387	0.0900196	standard
-0.643479	1.125e-06	standard
6.43563	1.00001	standard
6.51194	0.51061	standard
6.53451	0.392881	standard
7.05859	0.026851	standard
7.095	0.199839	standard
7.16982	0.274731	standard
7.253	0.104467	standard
-0.96633	1.125e-06	standard
6.4125	0.34447	standard
6.42403	0.727065	standard
6.43496	0.679026	standard
6.45791	1.0	standard
6.46783	0.569792	standard
6.49812	0.947701	standard
6.50968	0.776819	standard
7.12961	0.407337	standard
7.16983	0.653673	standard
7.21019	0.321264	standard
6.41666	0.412059	standard
6.4243	0.837324	standard
6.43197	0.631074	standard
6.46639	0.991302	standard
6.47396	0.729049	standard
6.49337	1.00016	standard
6.5011	0.855333	standard
7.14226	0.432693	standard
7.16931	0.761497	standard
7.1963	0.37137	standard
6.41875	0.439249	standard
6.42452	0.871721	standard
6.43033	0.601514	standard
6.47068	0.974176	standard
6.47649	0.800434	standard
6.49096	1.00006	standard
6.49679	0.876584	standard
7.1487	0.433445	standard
7.16908	0.791466	standard
7.18936	0.386409	standard
6.41998	0.457604	standard
6.42461	0.888697	standard
6.42927	0.587087	standard
6.47325	0.969296	standard
6.47791	0.835387	standard
6.48956	1.00001	standard
6.49423	0.891947	standard
7.15267	0.433991	standard
7.16896	0.809229	standard
7.18524	0.396064	standard
6.42077	0.473218	standard
6.42467	0.910004	standard
6.42854	0.584628	standard
6.47503	0.983904	standard
6.47893	0.878963	standard
6.48861	1.00085	standard
6.49246	0.911891	standard
7.15535	0.429651	standard
7.16891	0.825242	standard
7.18247	0.422133	standard
6.4214	0.487126	standard
6.42469	0.922776	standard
6.42801	0.580913	standard
6.47631	0.98993	standard
6.47958	0.90457	standard
6.48791	1.00084	standard
6.49123	0.915285	standard
7.15723	0.425913	standard
7.16888	0.835397	standard
7.18048	0.426648	standard
6.42164	0.493056	standard
6.42469	0.925617	standard
6.42776	0.580745	standard
6.47681	0.987965	standard
6.47989	0.908602	standard
6.48761	1.00088	standard
6.49069	0.921907	standard
7.15798	0.427597	standard
7.16886	0.838605	standard
7.17969	0.427682	standard
6.42183	0.493816	standard
6.42472	0.926167	standard
6.42762	0.575176	standard
6.4772	0.985672	standard
6.48009	0.911193	standard
6.48736	1.00015	standard
6.4903	0.920458	standard
7.15867	0.427814	standard
7.16886	0.838514	standard
7.179	0.427906	standard
6.42216	0.50289	standard
6.42474	0.942723	standard
6.42728	0.581326	standard
6.47789	0.995264	standard
6.48054	0.933623	standard
6.48696	1.00032	standard
6.48961	0.926871	standard
7.15976	0.433508	standard
7.16883	0.852662	standard
7.17791	0.433508	standard
6.4223	0.50533	standard
6.42474	0.939959	standard
6.42719	0.575165	standard
6.47829	0.999302	standard
6.48069	0.934594	standard
6.48686	1.00033	standard
6.48932	0.931131	standard
7.16026	0.432947	standard
7.16883	0.85125	standard
7.17741	0.432946	standard
6.4224	0.506231	standard
6.42474	0.941201	standard
6.4271	0.572854	standard
6.47848	0.995104	standard
6.48084	0.940528	standard
6.48666	1.00046	standard
6.48902	0.933678	standard
7.16065	0.434423	standard
7.16883	0.854015	standard
7.17696	0.43316	standard
6.42269	0.515134	standard
6.42474	0.940646	standard
6.42691	0.566633	standard
6.47897	0.987934	standard
6.48114	0.939296	standard
6.48641	1.0009	standard
6.48853	0.936353	standard
7.16145	0.433581	standard
7.16883	0.851568	standard
7.17622	0.433581	standard
6.42297	0.515075	standard
6.42474	0.938777	standard
6.42651	0.56582	standard
6.47976	0.986247	standard
6.48154	0.945992	standard
6.48601	1.00112	standard
6.48774	0.944903	standard
7.16254	0.432648	standard
7.16878	0.853065	standard
7.17503	0.432648	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Resorcinol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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