Tyramine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00628
	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
	pKa	9.74@25Cpdf_source
	pKa	10.52@25Cpdf_source
	Note 1	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	8.473	0	0	0	0	0
12	0	7.216	0	8.473	0	0	0	0
13	0	0	6.904	2.957	0	0	0	0
14	0	0	0	6.904	0	0	0	0
15	0	0	0	0	3.233	-12.421	8.269	8.632
16	0	0	0	0	0	3.233	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
2.91147	0.47392	standard
2.92596	0.983944	standard
2.94051	0.568717	standard
3.21869	0.582546	standard
3.23327	1.0	standard
3.24773	0.440868	standard
6.88839	0.113856	standard
6.89499	0.801444	standard
6.91186	0.888787	standard
6.91863	0.129653	standard
7.20144	0.130794	standard
7.20811	0.888973	standard
7.22499	0.801291	standard
7.23168	0.112787	standard
2.65873	0.0600072	standard
2.76369	0.149945	standard
2.92485	0.489956	standard
3.02397	0.578857	standard
3.05526	0.625262	standard
3.10869	0.715403	standard
3.23385	0.576143	standard
3.39542	0.144311	standard
3.50211	0.0591691	standard
6.76244	0.259929	standard
6.81732	0.151507	standard
6.97968	0.999879	standard
7.14029	1.0	standard
7.30273	0.151466	standard
7.3576	0.259898	standard
2.76251	0.10421	standard
2.81513	0.155765	standard
2.85361	0.165017	standard
2.92111	0.501203	standard
3.0168	0.63518	standard
3.08684	0.182482	standard
3.14562	0.674511	standard
3.23527	0.583876	standard
3.30792	0.164157	standard
3.34253	0.157366	standard
3.39809	0.102088	standard
6.81661	0.413764	standard
6.84918	0.211893	standard
6.96004	1.00001	standard
7.00408	0.218093	standard
7.11577	0.217697	standard
7.16001	0.99997	standard
7.27087	0.211884	standard
7.30344	0.413759	standard
2.81057	0.145961	standard
2.84025	0.182769	standard
2.88912	0.247175	standard
2.92399	0.570261	standard
3.00399	0.591458	standard
3.15838	0.628202	standard
3.23477	0.607376	standard
3.2719	0.241071	standard
3.31772	0.181678	standard
3.34987	0.141914	standard
6.84149	0.519405	standard
6.86413	0.255454	standard
6.94827	1.0	standard
6.9852	0.188197	standard
7.13474	0.188071	standard
7.17172	0.999774	standard
7.25595	0.255715	standard
7.2785	0.519504	standard
2.82582	0.165302	standard
2.84901	0.197048	standard
2.89994	0.299079	standard
2.92431	0.594264	standard
2.9973	0.574973	standard
3.16479	0.619616	standard
3.23466	0.624322	standard
3.26186	0.286392	standard
3.30915	0.194759	standard
3.33456	0.160148	standard
6.84939	0.559166	standard
6.86879	0.272796	standard
6.94406	1.00001	standard
6.97787	0.180041	standard
7.14219	0.180277	standard
7.17594	0.999058	standard
7.25128	0.272854	standard
7.27065	0.559485	standard
2.83771	0.183973	standard
2.8561	0.211382	standard
2.92444	0.615137	standard
2.9909	0.571075	standard
3.1707	0.617323	standard
3.23458	0.643733	standard
3.30203	0.207544	standard
3.32271	0.177029	standard
6.85547	0.593267	standard
6.87256	0.286692	standard
6.94055	1.0	standard
6.9716	0.174334	standard
7.14847	0.174617	standard
7.17943	0.999625	standard
7.24755	0.287026	standard
7.26455	0.593141	standard
2.88873	0.352628	standard
2.924	0.873848	standard
2.96025	0.601585	standard
3.13926	0.012171	standard
3.19905	0.646328	standard
3.23476	0.875717	standard
3.26935	0.325059	standard
6.86542	0.110208	standard
6.88112	0.771938	standard
6.92341	1.0	standard
6.93987	0.154859	standard
7.18019	0.1551	standard
7.19661	0.999938	standard
7.2389	0.772034	standard
7.25468	0.109997	standard
2.90129	0.44219	standard
2.92529	0.996374	standard
2.94949	0.614701	standard
3.16933	0.0104154	standard
3.20972	0.641301	standard
3.23391	1.0001	standard
3.25794	0.406369	standard
6.87809	0.11673	standard
6.88897	0.825039	standard
6.91713	0.979832	standard
6.92817	0.147662	standard
7.19176	0.146625	standard
7.20292	0.980833	standard
7.23105	0.82447	standard
7.24183	0.117366	standard
2.90766	0.460185	standard
2.92573	0.992429	standard
2.94393	0.588853	standard
3.18484	0.00931745	standard
3.21527	0.604379	standard
3.23349	1.00005	standard
3.25153	0.429512	standard
6.88456	0.114742	standard
6.89279	0.809943	standard
6.91388	0.922462	standard
6.92218	0.136968	standard
7.19776	0.135994	standard
7.20614	0.922012	standard
7.22725	0.807319	standard
7.23549	0.11456	standard
2.91147	0.473931	standard
2.92596	0.98394	standard
2.94051	0.568699	standard
3.21869	0.582539	standard
3.23327	1.0	standard
3.24773	0.44086	standard
6.88839	0.113823	standard
6.89499	0.80145	standard
6.91186	0.888768	standard
6.91863	0.129613	standard
7.20144	0.130754	standard
7.20811	0.888955	standard
7.22499	0.801381	standard
7.23155	0.114321	standard
2.914	0.473326	standard
2.92607	0.981001	standard
2.93823	0.55704	standard
3.22102	0.566579	standard
3.23316	1.00007	standard
3.24521	0.449132	standard
6.89098	0.113513	standard
6.89646	0.797204	standard
6.91057	0.866268	standard
6.91609	0.127922	standard
7.20384	0.126122	standard
7.20949	0.868109	standard
7.22351	0.798781	standard
7.22909	0.112382	standard
2.91578	0.482909	standard
2.92615	0.988715	standard
2.93655	0.555564	standard
3.22266	0.55812	standard
3.23308	1.00009	standard
3.24342	0.457986	standard
6.89279	0.113281	standard
6.89754	0.79899	standard
6.90958	0.861518	standard
6.91436	0.125236	standard
7.2057	0.125782	standard
7.21046	0.858469	standard
7.22251	0.798893	standard
7.22726	0.113251	standard
2.91652	0.48868	standard
2.92618	0.98443	standard
2.93585	0.551918	standard
3.22335	0.555475	standard
3.23306	1.00008	standard
3.24273	0.455299	standard
6.89359	0.115032	standard
6.89793	0.798999	standard
6.90919	0.85708	standard
6.9137	0.123802	standard
7.20637	0.124739	standard
7.21084	0.858375	standard
7.22203	0.805424	standard
7.22649	0.113184	standard
2.91712	0.488626	standard
2.9262	0.986669	standard
2.93531	0.552779	standard
3.22395	0.552507	standard
3.23303	1.00086	standard
3.24209	0.461917	standard
6.89413	0.112908	standard
6.89833	0.798238	standard
6.90889	0.850259	standard
6.91299	0.125729	standard
7.20693	0.123305	standard
7.21116	0.852631	standard
7.22172	0.796	standard
7.22579	0.11523	standard
2.91816	0.49323	standard
2.92624	0.977514	standard
2.93432	0.546012	standard
3.22494	0.546858	standard
3.23298	1.00011	standard
3.24105	0.46638	standard
6.89519	0.113246	standard
6.89891	0.797764	standard
6.9083	0.85213	standard
6.91206	0.122011	standard
7.208	0.122696	standard
7.21174	0.848703	standard
7.22112	0.797966	standard
7.22473	0.115174	standard
2.9186	0.489117	standard
2.92626	0.994505	standard
2.93392	0.545481	standard
3.22534	0.546877	standard
3.23298	1.00015	standard
3.2406	0.476641	standard
6.89567	0.113749	standard
6.89921	0.801998	standard
6.90809	0.845047	standard
6.91155	0.124398	standard
7.20851	0.124829	standard
7.21195	0.851775	standard
7.22083	0.808456	standard
7.22439	0.113248	standard
2.919	0.500128	standard
2.92626	0.981926	standard
2.93352	0.535634	standard
3.21335	0.00811355	standard
3.22568	0.535446	standard
3.233	1.001	standard
3.2402	0.475999	standard
6.89607	0.112259	standard
6.89942	0.816207	standard
6.90781	0.823514	standard
6.91119	0.122215	standard
7.20888	0.12416	standard
7.21216	0.82067	standard
7.22064	0.813289	standard
7.22382	0.115236	standard
2.9197	0.503655	standard
2.92626	0.980234	standard
2.93288	0.537595	standard
3.21511	0.00827008	standard
3.22638	0.532796	standard
3.233	1.00128	standard
3.23956	0.486264	standard
6.89674	0.111875	standard
6.89981	0.813954	standard
6.90751	0.827362	standard
6.9105	0.123881	standard
7.20956	0.123884	standard
7.21254	0.827368	standard
7.22024	0.814133	standard
7.22318	0.115304	standard
2.92069	0.502172	standard
2.92629	0.980962	standard
2.93189	0.531007	standard
3.21788	0.00814488	standard
3.22737	0.526539	standard
3.23292	1.00397	standard
3.23852	0.491299	standard
6.89794	0.115777	standard
6.9004	0.805611	standard
6.9069	0.824956	standard
6.90943	0.122151	standard
7.21049	0.118965	standard
7.21314	0.816504	standard
7.21964	0.813833	standard
7.22213	0.115002	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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