Homogentisic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01043
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
	Note 1	broad

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17
13	6.694	8.62	2.201	0	0
14	0	6.797	0	0	0
15	0	0	6.706	0	0
16	0	0	0	3.471	-12.4
17	0	0	0	0	3.471

Spectra

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

PPM	Amplitude	Peak Type
3.47141	1.0	standard
6.67916	0.105824	standard
6.68418	0.149427	standard
6.70435	0.674633	standard
6.78778	0.255049	standard
6.80819	0.172161	standard
3.47141	0.948025	standard
6.53969	0.0405321	standard
6.72609	1.0	standard
6.97949	0.0322611	standard
3.47141	1.0	standard
6.59818	0.059154	standard
6.71947	0.84662	standard
6.75501	0.615182	standard
6.87683	0.0380061	standard
6.91055	0.0503933	standard
3.47141	1.0	standard
6.62684	0.075512	standard
6.71647	0.761315	standard
6.762	0.462088	standard
6.85213	0.0427941	standard
6.87732	0.0668277	standard
3.47141	1.0	standard
6.63604	0.0829851	standard
6.71536	0.73685	standard
6.76446	0.422086	standard
6.84454	0.045167	standard
6.86665	0.0742411	standard
3.47141	1.0	standard
6.6432	0.089856	standard
6.71442	0.719828	standard
6.76655	0.393782	standard
6.83894	0.0475951	standard
6.85833	0.081276	standard
3.47141	1.0	standard
6.66294	0.0840501	standard
6.67229	0.129931	standard
6.70856	0.680483	standard
6.77856	0.27086	standard
6.82365	0.119583	standard
3.47141	1.0	standard
6.67391	0.0977284	standard
6.68041	0.143834	standard
6.70583	0.683815	standard
6.78461	0.234541	standard
6.81295	0.139099	standard
3.47141	1.0	standard
6.67916	0.105832	standard
6.68418	0.149434	standard
6.70435	0.674731	standard
6.78778	0.254838	standard
6.80819	0.172146	standard
3.47141	1.0	standard
6.68224	0.11188	standard
6.68627	0.151989	standard
6.70371	0.583033	standard
6.78933	0.273959	standard
6.80588	0.197812	standard
3.47141	1.0	standard
6.68426	0.115993	standard
6.68767	0.153101	standard
6.70416	0.443269	standard
6.79039	0.279152	standard
6.80437	0.21277	standard
3.47141	1.0	standard
6.68572	0.120481	standard
6.68856	0.154421	standard
6.69805	0.138521	standard
6.70081	0.266554	standard
6.70442	0.391451	standard
6.70719	0.244209	standard
6.79123	0.277835	standard
6.80328	0.221121	standard
3.47141	1.0	standard
6.68619	0.120409	standard
6.68897	0.153703	standard
6.69766	0.13812	standard
6.70036	0.246122	standard
6.70449	0.374638	standard
6.70712	0.248117	standard
6.79158	0.278012	standard
6.80288	0.224736	standard
3.47141	1.0	standard
6.68667	0.121928	standard
6.68927	0.153966	standard
6.6974	0.138715	standard
6.69993	0.231544	standard
6.70454	0.36524	standard
6.70706	0.248529	standard
6.79188	0.276563	standard
6.80249	0.22642	standard
3.47141	1.0	standard
6.68756	0.125794	standard
6.68976	0.155121	standard
6.69702	0.139566	standard
6.69931	0.212959	standard
6.70469	0.354372	standard
6.70686	0.257811	standard
6.79237	0.273848	standard
6.80184	0.231228	standard
3.47141	1.0	standard
6.68783	0.124532	standard
6.69007	0.153729	standard
6.69692	0.141999	standard
6.69901	0.207543	standard
6.70469	0.348689	standard
6.70678	0.258408	standard
6.79262	0.274387	standard
6.80154	0.232338	standard
3.47141	1.0	standard
6.68812	0.125071	standard
6.69027	0.153439	standard
6.6968	0.142065	standard
6.69881	0.202124	standard
6.70479	0.344002	standard
6.70679	0.259337	standard
6.79282	0.273318	standard
6.80135	0.233246	standard
3.47141	1.0	standard
6.68872	0.128605	standard
6.69056	0.15477	standard
6.69647	0.143058	standard
6.69831	0.194213	standard
6.70483	0.33791	standard
6.70667	0.26246	standard
6.79312	0.271418	standard
6.8009	0.235526	standard
3.47141	1.0	standard
6.68949	0.131041	standard
6.69106	0.154517	standard
6.69603	0.141673	standard
6.69772	0.182254	standard
6.70493	0.328904	standard
6.70649	0.26684	standard
6.79366	0.269394	standard
6.80031	0.238124	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Homogentisic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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