Histamine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00916
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
	pKa	6.04
	pKa	9.75
	Note 1	9,10?11,12

Sample description:

Compound	Type	Concentration
Histamine	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	9	10	11	12
13	7.11	1.182	0	0	0	0
14	0	7.903	0	0	0	0
9	0	0	3.006	-13.03	7.213	6.023
10	0	0	0	3.006	8.103	6.824
11	0	0	0	0	3.284	-12.675
12	0	0	0	0	0	3.284

Spectra

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

PPM	Amplitude	Peak Type
2.99116	0.44566	standard
3.00524	0.998692	standard
3.01932	0.574398	standard
3.27081	0.586844	standard
3.28484	1.0	standard
3.29897	0.431018	standard
7.10924	0.648382	standard
7.11148	0.648382	standard
7.90174	0.648382	standard
7.90398	0.648382	standard
2.74351	0.0769393	standard
2.84771	0.177	standard
3.00468	0.870762	standard
3.09747	0.792105	standard
3.11996	0.970924	standard
3.17091	1.0	standard
3.1916	0.817836	standard
3.28528	0.888581	standard
3.442	0.174218	standard
3.54687	0.0767882	standard
7.09621	0.725434	standard
7.12402	0.753741	standard
7.8892	0.753726	standard
7.91701	0.725419	standard
2.84494	0.166406	standard
2.89777	0.251339	standard
2.92949	0.237882	standard
3.00194	0.854689	standard
3.08135	0.948606	standard
3.09333	0.98691	standard
3.17364	0.345311	standard
3.1972	0.986741	standard
3.20843	0.958812	standard
3.28566	0.943444	standard
3.36091	0.237948	standard
3.3921	0.251572	standard
3.44544	0.165944	standard
7.10093	0.99363	standard
7.11951	1.0	standard
7.89372	0.999996	standard
7.91229	0.993621	standard
2.89186	0.218989	standard
2.92262	0.280105	standard
2.96472	0.327181	standard
3.00514	0.953226	standard
3.06878	0.828282	standard
3.08157	0.935056	standard
3.1379	0.0513309	standard
3.20883	0.932402	standard
3.22119	0.830494	standard
3.28497	0.972998	standard
3.32557	0.326971	standard
3.36736	0.279899	standard
3.39842	0.218327	standard
7.10336	1.00002	standard
7.11727	1.00003	standard
7.89596	1.00002	standard
7.90986	1.00002	standard
2.90665	0.241411	standard
2.93122	0.294534	standard
2.97421	0.369715	standard
3.00521	0.962068	standard
3.06391	0.796306	standard
3.07527	0.886113	standard
3.12499	0.0376872	standard
3.21504	0.888155	standard
3.22604	0.802293	standard
3.28491	0.976672	standard
3.31618	0.368741	standard
3.35876	0.294206	standard
3.38364	0.240591	standard
7.1041	1.0	standard
7.11653	1.0	standard
7.8967	1.0	standard
7.90912	0.999997	standard
2.91827	0.261422	standard
2.93814	0.307674	standard
2.98084	0.409944	standard
3.00526	0.969265	standard
3.05969	0.774307	standard
3.06974	0.848187	standard
3.11426	0.031231	standard
3.22068	0.853546	standard
3.23024	0.783255	standard
3.28488	0.979137	standard
3.30945	0.408641	standard
3.35184	0.307133	standard
3.37202	0.260385	standard
7.10476	1.00006	standard
7.11586	1.00006	standard
7.89736	1.00006	standard
7.90846	1.00005	standard
2.96626	0.371681	standard
2.97067	0.385039	standard
3.00518	0.998639	standard
3.03721	0.690212	standard
3.03943	0.699219	standard
3.25081	0.706489	standard
3.2528	0.698536	standard
3.28489	1.00019	standard
3.31928	0.378497	standard
3.32406	0.36433	standard
7.10756	0.905	standard
7.11317	0.905001	standard
7.90006	0.905	standard
7.90567	0.905	standard
2.98085	0.414829	standard
2.98178	0.417616	standard
3.00493	0.99703	standard
3.02803	0.647869	standard
3.26211	0.661074	standard
3.28516	1.00002	standard
3.30824	0.409139	standard
3.30948	0.405534	standard
7.10849	0.781204	standard
7.11223	0.781204	standard
7.90099	0.781204	standard
7.90473	0.781204	standard
2.9875	0.442477	standard
3.00506	0.99862	standard
3.0226	0.597365	standard
3.26754	0.610916	standard
3.28505	1.00001	standard
3.30262	0.429452	standard
7.10896	0.69575	standard
7.11176	0.69575	standard
7.90146	0.69575	standard
7.90426	0.69575	standard
2.99116	0.445656	standard
3.00524	0.998674	standard
3.01932	0.574376	standard
3.27081	0.586832	standard
3.28484	1.0	standard
3.29892	0.445067	standard
7.10924	0.64836	standard
7.11148	0.64836	standard
7.90174	0.64836	standard
7.90398	0.64836	standard
2.99364	0.445938	standard
3.00536	1.00047	standard
3.01709	0.543138	standard
3.27304	0.557188	standard
3.28475	0.986856	standard
3.29645	0.445379	standard
7.10943	0.623006	standard
7.1113	0.623006	standard
7.90193	0.623006	standard
7.9038	0.623006	standard
2.99537	0.44856	standard
3.00541	0.999612	standard
3.0155	0.551099	standard
3.27468	0.550533	standard
3.28467	1.00095	standard
3.29476	0.464089	standard
7.10952	0.616924	standard
7.11111	0.616924	standard
7.90212	0.616924	standard
7.9037	0.616924	standard
2.99607	0.475183	standard
3.00544	1.0	standard
3.01481	0.542573	standard
3.27532	0.555111	standard
3.28467	0.988143	standard
3.29407	0.459411	standard
7.10962	0.612478	standard
7.11111	0.612478	standard
7.90211	0.612478	standard
7.90361	0.612478	standard
2.99666	0.461837	standard
3.00546	0.984121	standard
3.01426	0.537423	standard
3.27582	0.536716	standard
3.28465	1.0	standard
3.29347	0.444646	standard
7.10961	0.596297	standard
7.11101	0.596297	standard
7.90222	0.606797	standard
7.9035	0.606797	standard
2.9977	0.477798	standard
3.00549	0.992292	standard
3.01332	0.544685	standard
3.27681	0.532922	standard
3.28465	1.0	standard
3.29243	0.461196	standard
7.10971	0.603492	standard
7.11092	0.603492	standard
7.9022	0.592526	standard
7.90352	0.592526	standard
2.9981	0.475936	standard
3.00551	1.0019	standard
3.01293	0.540717	standard
3.27721	0.527809	standard
3.28465	0.993381	standard
3.29204	0.457748	standard
7.10981	0.605494	standard
7.11092	0.605494	standard
7.90231	0.605494	standard
7.90341	0.605494	standard
2.9985	0.476171	standard
3.00551	1.00079	standard
3.01258	0.525922	standard
3.27756	0.538672	standard
3.28462	1.00208	standard
3.29164	0.456184	standard
7.1098	0.598122	standard
7.11092	0.598122	standard
7.9023	0.598122	standard
7.90342	0.598122	standard
2.99914	0.489339	standard
3.00551	0.99075	standard
3.01193	0.530288	standard
3.27815	0.529531	standard
3.2846	1.0093	standard
3.29099	0.474146	standard
7.1098	0.593696	standard
7.11083	0.593696	standard
7.90241	0.608878	standard
7.90332	0.608878	standard
3.00013	0.498342	standard
3.00559	1.0111	standard
3.01094	0.526312	standard
3.27914	0.525198	standard
3.2846	1.01236	standard
3.29	0.477599	standard
7.1099	0.603411	standard
7.11073	0.603411	standard
7.90239	0.588148	standard
7.90333	0.588148	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Histamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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