5-Hydroxyindoleacetate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01372
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
	Note 1	15?16

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	16	15	19	20	17	18
16	7.354	8.682	0	0	0	0
15	0	6.814	2.392	0	0	0
19	0	0	7.039	0	0	0
20	0	0	0	7.192	0	0
17	0	0	0	0	3.581	-12.4
18	0	0	0	0	0	3.581

Spectra

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

PPM	Amplitude	Peak Type
3.58111	1.0	standard
6.80261	0.141293	standard
6.80715	0.145377	standard
6.81995	0.151446	standard
6.8246	0.151915	standard
7.03698	0.290701	standard
7.04151	0.286243	standard
7.19209	0.500205	standard
7.34564	0.261353	standard
7.36299	0.245483	standard
-0.96028	1.125e-06	standard
3.58111	1.0	standard
6.65544	0.0870881	standard
6.7099	0.11372	standard
6.87068	0.168072	standard
6.92417	0.282374	standard
7.01561	0.384706	standard
7.06848	0.268278	standard
7.19245	0.551357	standard
7.26715	0.393077	standard
7.48193	0.164776	standard
3.58111	1.0	standard
6.71248	0.102225	standard
6.74963	0.126044	standard
6.85626	0.16294	standard
6.89329	0.221312	standard
7.02214	0.336408	standard
7.05902	0.261456	standard
7.19211	0.516382	standard
7.2918	0.328899	standard
7.43543	0.190904	standard
3.58111	1.0	standard
6.7395	0.111381	standard
6.76759	0.132119	standard
6.8475	0.160169	standard
6.87567	0.198509	standard
7.02592	0.323079	standard
7.05404	0.267025	standard
7.1921	0.5082	standard
7.30555	0.308685	standard
7.41353	0.207304	standard
3.58111	1.0	standard
6.74828	0.114606	standard
6.77338	0.134024	standard
6.84437	0.159266	standard
6.86945	0.191701	standard
7.02731	0.319668	standard
7.05235	0.269946	standard
7.19209	0.506263	standard
7.31037	0.302971	standard
7.4065	0.213173	standard
3.58111	1.0	standard
6.75523	0.117448	standard
6.77778	0.135707	standard
6.84178	0.158475	standard
6.86432	0.186533	standard
7.0284	0.315733	standard
7.05102	0.270983	standard
7.19209	0.504937	standard
7.31439	0.297346	standard
7.40085	0.216896	standard
3.58111	1.0	standard
6.78536	0.130736	standard
6.79681	0.142375	standard
6.82877	0.153988	standard
6.84012	0.165089	standard
7.03365	0.300659	standard
7.04498	0.278344	standard
7.19209	0.50113	standard
7.33334	0.274092	standard
7.37672	0.234296	standard
3.58111	1.0	standard
6.79507	0.136027	standard
6.80263	0.144748	standard
6.824	0.152341	standard
6.83157	0.158689	standard
7.03546	0.296243	standard
7.04301	0.281375	standard
7.19209	0.500494	standard
7.34008	0.266909	standard
7.36904	0.240446	standard
3.58111	1.0	standard
6.79976	0.13941	standard
6.80554	0.144057	standard
6.82147	0.153007	standard
6.82714	0.154138	standard
7.03641	0.291341	standard
7.04207	0.285769	standard
7.19209	0.50032	standard
7.34355	0.263406	standard
7.36527	0.243568	standard
3.58111	1.0	standard
6.80261	0.141292	standard
6.80715	0.145384	standard
6.81995	0.152144	standard
6.82449	0.152628	standard
7.03698	0.290679	standard
7.04151	0.286222	standard
7.19209	0.500204	standard
7.34564	0.261347	standard
7.36299	0.245484	standard
3.58111	1.0	standard
6.80447	0.144165	standard
6.80836	0.146216	standard
6.81894	0.150731	standard
6.82272	0.148788	standard
7.03736	0.288388	standard
7.04113	0.28839	standard
7.19209	0.500167	standard
7.34702	0.256672	standard
7.3615	0.250056	standard
3.58111	1.0	standard
6.80585	0.14552	standard
6.80906	0.147466	standard
6.81824	0.150675	standard
6.82144	0.148774	standard
7.03754	0.286979	standard
7.04085	0.286981	standard
7.19209	0.500123	standard
7.34802	0.25618	standard
7.36041	0.250512	standard
3.58111	1.0	standard
6.80633	0.144315	standard
6.80947	0.146373	standard
6.81793	0.150331	standard
6.82096	0.148382	standard
7.03763	0.286306	standard
7.04076	0.286307	standard
7.19209	0.500107	standard
7.34841	0.255964	standard
7.36001	0.250674	standard
3.58111	1.0	standard
6.80683	0.145396	standard
6.80966	0.147329	standard
6.81773	0.150131	standard
6.82056	0.148238	standard
7.03773	0.286163	standard
7.04067	0.286164	standard
7.19209	0.500094	standard
7.34881	0.255831	standard
7.35962	0.250873	standard
3.58111	1.0	standard
6.80761	0.146413	standard
6.81017	0.14842	standard
6.81722	0.148421	standard
6.81978	0.146414	standard
7.03792	0.287457	standard
7.04047	0.287457	standard
7.19209	0.500054	standard
7.3494	0.253325	standard
7.35902	0.253322	standard
3.58111	1.0	standard
6.8079	0.145861	standard
6.81037	0.14791	standard
6.81702	0.14791	standard
6.81949	0.145862	standard
7.03802	0.288992	standard
7.04037	0.288993	standard
7.19209	0.500049	standard
7.3496	0.253245	standard
7.35882	0.253242	standard
3.58111	1.0	standard
6.8082	0.146787	standard
6.81047	0.148707	standard
6.81692	0.148707	standard
6.81919	0.146788	standard
7.03801	0.285597	standard
7.04039	0.285598	standard
7.19209	0.500044	standard
7.3499	0.253341	standard
7.35853	0.253339	standard
3.58111	1.0	standard
6.80869	0.146494	standard
6.81077	0.148466	standard
6.81662	0.148466	standard
6.8187	0.146495	standard
7.03821	0.29091	standard
7.04018	0.29091	standard
7.19209	0.500036	standard
7.3503	0.253344	standard
7.35813	0.253342	standard
3.58111	1.0	standard
6.80947	0.145841	standard
6.81128	0.147839	standard
6.81622	0.149606	standard
6.81791	0.147718	standard
7.0383	0.286399	standard
7.0401	0.286399	standard
7.19209	0.500026	standard
7.35089	0.253322	standard
7.35753	0.253321	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Hydroxyindoleacetate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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