Tyramine

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.00809
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
	Note 1	Copied from spin matrix of bmse000243.
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
Tyramine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14	15	16	17	18
11	7.216	2.515	8.478	0	0	0	0	0
12	0	7.216	0	8.477	0	0	0	0
13	0	0	6.902	3.001	0	0	0	0
14	0	0	0	6.902	0	0	0	0
15	0	0	0	0	3.232	-12.421	8.269	8.632
16	0	0	0	0	0	3.232	6.225	5.966
17	0	0	0	0	0	0	2.926	-12.421
18	0	0	0	0	0	0	0	2.926

Spectra

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

PPM	Amplitude	Peak Type
2.91345	0.480054	standard
2.92551	0.985877	standard
2.93763	0.558272	standard
3.21974	0.565364	standard
3.2318	1.00007	standard
3.24391	0.454836	standard
6.89538	0.771984	standard
6.90936	0.842174	standard
7.20881	0.839868	standard
7.22289	0.769849	standard
2.65853	0.0644284	standard
2.76317	0.157461	standard
2.92484	0.521216	standard
3.02559	0.633877	standard
3.05424	0.68305	standard
3.10817	0.773865	standard
3.23231	0.600367	standard
3.394	0.152289	standard
3.50053	0.0635212	standard
6.76134	0.26702	standard
6.81504	0.167207	standard
6.97867	0.999453	standard
7.13955	1.0	standard
7.30323	0.167208	standard
7.35691	0.267067	standard
2.76224	0.111613	standard
2.81489	0.168234	standard
2.85298	0.180878	standard
2.92092	0.538055	standard
3.0149	0.685267	standard
3.08662	0.211504	standard
3.14457	0.720336	standard
3.23402	0.617131	standard
3.30683	0.17991	standard
3.34068	0.170395	standard
3.3965	0.10921	standard
6.8156	0.419863	standard
6.95886	0.999598	standard
7.1594	1.0	standard
7.3026	0.420062	standard
2.81033	0.156573	standard
2.83965	0.196155	standard
2.88946	0.272745	standard
2.92317	0.611648	standard
3.0024	0.63628	standard
3.15778	0.674876	standard
3.23371	0.64537	standard
3.26984	0.265561	standard
3.31639	0.194988	standard
3.34829	0.151947	standard
6.84047	0.524377	standard
6.9471	1.0	standard
7.17113	0.999516	standard
7.27775	0.524358	standard
2.82561	0.177694	standard
2.84834	0.211536	standard
2.92339	0.635914	standard
2.99564	0.621067	standard
3.16402	0.665684	standard
3.23359	0.665443	standard
3.30779	0.20897	standard
3.33296	0.171602	standard
6.84834	0.564487	standard
6.94283	0.999879	standard
7.17537	1.00001	standard
7.26991	0.563896	standard
2.83754	0.198092	standard
2.85538	0.226991	standard
2.92348	0.659735	standard
2.98934	0.615431	standard
3.16968	0.661224	standard
3.23355	0.687862	standard
3.30082	0.222609	standard
3.32109	0.19002	standard
6.8544	0.597803	standard
6.93935	0.999906	standard
7.17885	1.00002	standard
7.26378	0.597704	standard
2.88789	0.380146	standard
2.92348	0.928508	standard
2.95963	0.638405	standard
3.13817	0.0143181	standard
3.19767	0.676669	standard
3.23346	0.934775	standard
3.26833	0.349279	standard
6.87998	0.774147	standard
6.9222	1.0	standard
7.19605	0.998589	standard
7.23819	0.773848	standard
2.9007	0.445701	standard
2.92472	0.997338	standard
2.94894	0.619809	standard
3.16823	0.0117431	standard
3.20839	0.639295	standard
3.23256	1.00001	standard
3.25656	0.414993	standard
6.88785	0.789079	standard
6.91596	0.936943	standard
7.20231	0.938115	standard
7.23037	0.791347	standard
2.90707	0.458599	standard
2.92517	0.97972	standard
2.94333	0.584156	standard
3.1836	0.0104502	standard
3.21399	0.595911	standard
3.23213	1.00023	standard
3.25024	0.432598	standard
6.89164	0.773391	standard
6.91271	0.878714	standard
7.20556	0.878747	standard
7.22659	0.773858	standard
2.91093	0.470694	standard
2.92538	0.984523	standard
2.93991	0.568909	standard
3.19305	0.00996925	standard
3.21741	0.579532	standard
3.23191	1.00017	standard
3.24644	0.446435	standard
6.89389	0.775489	standard
6.91074	0.856308	standard
7.20753	0.85633	standard
7.22436	0.773197	standard
2.91345	0.480128	standard
2.92551	0.98604	standard
2.93763	0.558375	standard
3.21964	0.565141	standard
3.2318	1.00007	standard
3.24391	0.454894	standard
6.89537	0.768737	standard
6.90936	0.842311	standard
7.20881	0.840024	standard
7.22289	0.769978	standard
2.91524	0.490772	standard
2.9256	0.987399	standard
2.936	0.554279	standard
3.22137	0.560166	standard
3.23175	1.00044	standard
3.24213	0.465434	standard
6.89638	0.775779	standard
6.90839	0.835463	standard
7.20981	0.835888	standard
7.22182	0.775415	standard
2.91593	0.487294	standard
2.9256	0.978278	standard
2.93536	0.54971	standard
3.22202	0.551274	standard
3.23174	1.00079	standard
3.24139	0.46687	standard
6.89681	0.766601	standard
6.90799	0.823706	standard
7.21019	0.82797	standard
7.22141	0.772261	standard
2.91652	0.487946	standard
2.92562	0.986892	standard
2.93471	0.550815	standard
3.22256	0.549488	standard
3.23171	1.00061	standard
3.24075	0.47294	standard
6.89715	0.770407	standard
6.90769	0.825297	standard
7.21052	0.822588	standard
7.22101	0.773199	standard
2.91757	0.492793	standard
2.92567	0.986027	standard
2.93372	0.545474	standard
3.22355	0.544971	standard
3.23166	1.00024	standard
3.23976	0.470107	standard
6.89776	0.773657	standard
6.90711	0.822791	standard
7.21107	0.815101	standard
7.22044	0.773378	standard
2.91806	0.493945	standard
2.92567	0.983322	standard
2.93332	0.543366	standard
3.224	0.542485	standard
3.23164	1.00157	standard
3.23931	0.477493	standard
6.89803	0.775869	standard
6.9069	0.811326	standard
7.21136	0.819748	standard
7.22022	0.772992	standard
2.91846	0.497441	standard
2.92567	0.976752	standard
2.93293	0.536969	standard
3.21212	0.0093368	standard
3.22435	0.537376	standard
3.23161	1.00077	standard
3.23891	0.479879	standard
6.89825	0.784659	standard
6.90669	0.798496	standard
7.21155	0.801633	standard
7.21994	0.787773	standard
2.9191	0.503789	standard
2.92569	0.989583	standard
2.93233	0.532988	standard
3.21388	0.00951501	standard
3.22499	0.53291	standard
3.23161	1.00098	standard
3.23822	0.47954	standard
6.89863	0.790633	standard
6.90631	0.803245	standard
7.21195	0.800883	standard
7.21955	0.78827	standard
2.92014	0.503547	standard
2.92574	0.992157	standard
2.93129	0.538739	standard
3.21654	0.0093988	standard
3.22598	0.533551	standard
3.23162	1.00152	standard
3.23718	0.49027	standard
6.89922	0.794653	standard
6.90572	0.805149	standard
7.21246	0.807562	standard
7.21895	0.794623	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Tyramine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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