Desaminotyrosine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01257
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
	Note 1	None

Sample description:

Compound	Type	Concentration
3-(4-Hydroxyphenyl)propionic acid	solute	100mM
DMSO	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18	19	20
13	6.656	2.043	0	0	8.372	0	0	0
14	0	6.656	0	0	0	8.698	0	0
15	0	0	2.451	-19.462	0	0	8.406	2.11
16	0	0	0	2.451	0	0	10.784	8.645
17	0	0	0	0	7.0	2.043	0	0
18	0	0	0	0	0	7.0	0	0
19	0	0	0	0	0	0	2.69	-21.724
20	0	0	0	0	0	0	0	2.698

Spectra

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

PPM	Amplitude	Peak Type
2.43482	0.337559	standard
2.43635	0.343946	standard
2.45047	1.0001	standard
2.46537	0.633388	standard
2.49579	0.00756823	standard
2.50423	0.007576	standard
2.63538	0.0144371	standard
2.65677	0.0126415	standard
2.679	0.420562	standard
2.68053	0.421781	standard
2.69524	0.831617	standard
2.70955	0.454309	standard
2.72405	0.0164801	standard
2.734	0.00732937	standard
2.73989	0.00434667	standard
6.64244	0.142778	standard
6.64706	0.839073	standard
6.66399	0.927103	standard
6.66865	0.164673	standard
6.98692	0.166061	standard
6.99153	0.915626	standard
7.00853	0.847542	standard
2.14759	0.038074	standard
2.23755	0.043721	standard
2.29767	0.0931552	standard
2.45955	0.400961	standard
2.5543	0.967026	standard
2.59168	0.980876	standard
2.68625	0.390466	standard
2.84901	0.093013	standard
2.90804	0.043842	standard
2.99587	0.0385133	standard
6.51653	0.293569	standard
6.55822	0.139512	standard
6.7338	1.00001	standard
6.92173	0.999483	standard
7.09715	0.140169	standard
7.13901	0.294504	standard
2.2645	0.0705351	standard
2.3462	0.157582	standard
2.44077	0.417673	standard
2.46153	0.318291	standard
2.5414	0.7684	standard
2.6079	0.834683	standard
2.6785	0.30047	standard
2.70492	0.404179	standard
2.79976	0.166039	standard
2.87911	0.0710957	standard
6.56973	0.44227	standard
6.59431	0.197252	standard
6.71334	1.0	standard
6.94222	0.998698	standard
7.06102	0.19808	standard
7.0858	0.443778	standard
2.31929	0.102574	standard
2.36843	0.16701	standard
2.38759	0.145241	standard
2.44173	0.341327	standard
2.44981	0.345753	standard
2.46411	0.363043	standard
2.49875	0.298244	standard
2.52437	0.492783	standard
2.55419	0.270657	standard
2.5988	0.456033	standard
2.63932	0.565524	standard
2.70316	0.478055	standard
2.73215	0.135619	standard
2.77765	0.173857	standard
2.82448	0.104512	standard
6.59403	0.543303	standard
6.70125	1.00001	standard
6.95431	0.997739	standard
7.0615	0.545135	standard
2.33665	0.117439	standard
2.37651	0.173305	standard
2.40439	0.185288	standard
2.42481	0.194002	standard
2.43972	0.28963	standard
2.46645	0.472345	standard
2.50309	0.487544	standard
2.54334	0.422015	standard
2.6047	0.36445	standard
2.63918	0.506232	standard
2.65819	0.282799	standard
2.70255	0.419004	standard
2.74378	0.172823	standard
2.76989	0.173278	standard
2.80713	0.119793	standard
6.60174	0.58329	standard
6.6969	1.00003	standard
6.95866	0.99777	standard
7.05384	0.584812	standard
2.35023	0.131579	standard
2.38323	0.180816	standard
2.41591	0.240142	standard
2.42514	0.256325	standard
2.44002	0.294381	standard
2.47074	0.462809	standard
2.50154	0.417514	standard
2.54159	0.315626	standard
2.56887	0.0791616	standard
2.60545	0.268259	standard
2.62523	0.228778	standard
2.64175	0.445565	standard
2.67546	0.324033	standard
2.70537	0.346076	standard
2.73204	0.207385	standard
2.76314	0.182006	standard
2.79363	0.134559	standard
6.60773	0.617723	standard
6.69329	1.0	standard
6.71406	0.200719	standard
6.94123	0.199164	standard
6.96227	0.996521	standard
7.04782	0.620663	standard
2.40613	0.229268	standard
2.41538	0.251771	standard
2.44829	0.743015	standard
2.46343	0.103741	standard
2.48322	0.700924	standard
2.51035	0.0251664	standard
2.556	0.0403669	standard
2.57698	0.0167585	standard
2.59004	0.01702	standard
2.60431	0.0212882	standard
2.62353	0.0158804	standard
2.66185	0.673525	standard
2.69172	0.397656	standard
2.69958	0.718912	standard
2.7307	0.263852	standard
2.73784	0.245321	standard
6.63311	0.786086	standard
6.67572	1.00001	standard
6.68704	0.184427	standard
6.96857	0.184659	standard
6.97981	0.996244	standard
7.02245	0.787778	standard
2.42254	0.282598	standard
2.42691	0.295201	standard
2.44945	1.00029	standard
2.47414	0.698849	standard
2.52333	0.0155548	standard
2.53814	0.0102111	standard
2.59868	0.0142531	standard
2.62865	0.010223	standard
2.63278	0.0151685	standard
2.67094	0.66365	standard
2.69679	0.85235	standard
2.71932	0.339409	standard
2.72128	0.333182	standard
2.74295	0.0133894	standard
6.64096	0.834759	standard
6.66934	0.983466	standard
6.67699	0.177339	standard
6.97861	0.177932	standard
6.98619	0.97777	standard
7.0146	0.83693	standard
2.43032	0.299342	standard
2.43281	0.307346	standard
2.45017	1.00019	standard
2.46874	0.633635	standard
2.50599	0.0112568	standard
2.51712	0.00812122	standard
2.62149	0.0132221	standard
2.64764	0.0131163	standard
2.6764	0.508839	standard
2.69576	0.815954	standard
2.71352	0.388792	standard
2.73112	0.0141427	standard
2.74389	0.00668206	standard
6.64478	0.801573	standard
6.66607	0.910108	standard
6.67178	0.163328	standard
6.98378	0.163431	standard
6.98949	0.902193	standard
7.01074	0.808304	standard
2.43482	0.337532	standard
2.43635	0.343919	standard
2.45047	1.0001	standard
2.46537	0.633374	standard
2.4957	0.00757632	standard
2.50423	0.00757093	standard
2.63538	0.0144381	standard
2.65677	0.0126387	standard
2.679	0.420496	standard
2.68053	0.421713	standard
2.69524	0.831594	standard
2.70955	0.454301	standard
2.72405	0.0164791	standard
2.734	0.00733023	standard
2.73979	0.00436567	standard
6.64244	0.142732	standard
6.64706	0.839075	standard
6.66399	0.927086	standard
6.66865	0.16462	standard
6.98692	0.166017	standard
6.99153	0.915627	standard
7.0085	0.84843	standard
2.43773	0.381134	standard
2.43871	0.386358	standard
2.44514	0.0926111	standard
2.45063	1.00075	standard
2.46308	0.658505	standard
2.48875	0.00723441	standard
2.4955	0.00758108	standard
2.6447	0.0166041	standard
2.65799	0.00757406	standard
2.66294	0.0130521	standard
2.68102	0.396642	standard
2.68307	0.398558	standard
2.69496	0.859638	standard
2.70693	0.5095	standard
2.71922	0.0194929	standard
2.72742	0.00888503	standard
2.73053	0.00828189	standard
2.73211	0.00862366	standard
6.64855	0.903757	standard
6.66269	0.965987	standard
6.66653	0.174294	standard
6.98907	0.178498	standard
6.99287	0.957062	standard
7.00702	0.911601	standard
2.43972	0.415177	standard
2.44039	0.419103	standard
2.44554	0.0905963	standard
2.45068	0.956582	standard
2.4614	0.678083	standard
2.4838	0.00696729	standard
2.48926	0.00759521	standard
2.65144	0.0189321	standard
2.663	0.00897046	standard
2.66742	0.0138175	standard
2.68254	0.383057	standard
2.68492	0.385951	standard
2.69477	0.855199	standard
2.70505	0.554065	standard
2.71587	0.0220676	standard
2.72278	0.00971552	standard
2.72555	0.0105928	standard
2.72666	0.0111556	standard
6.64958	0.952104	standard
6.6617	1.00156	standard
6.66498	0.181053	standard
6.9906	0.187012	standard
6.99386	0.98745	standard
7.00598	0.962606	standard
2.441	0.443142	standard
2.44566	0.0889196	standard
2.45074	0.923016	standard
2.46075	0.669158	standard
2.48182	0.00679117	standard
2.48678	0.00752329	standard
2.65412	0.0199221	standard
2.66497	0.00961365	standard
2.66921	0.0140133	standard
2.68312	0.37417	standard
2.68563	0.377552	standard
2.69472	0.83188	standard
2.7043	0.541058	standard
2.71459	0.0230423	standard
2.721	0.0101222	standard
2.72366	0.0118872	standard
2.72445	0.0123837	standard
6.64999	0.959816	standard
6.66131	1.0016	standard
6.66443	0.178754	standard
6.99118	0.187435	standard
6.99422	0.986552	standard
7.00558	0.971244	standard
2.44157	0.450803	standard
2.44581	0.0870947	standard
2.45071	0.897433	standard
2.46016	0.662564	standard
2.48003	0.00657916	standard
2.4846	0.00738129	standard
2.6565	0.0207471	standard
2.66674	0.0101786	standard
2.6708	0.0140172	standard
2.68371	0.366342	standard
2.68623	0.370077	standard
2.69469	0.791091	standard
2.70366	0.552882	standard
2.7134	0.0239149	standard
2.71931	0.0102692	standard
2.7219	0.012892	standard
2.72257	0.013373	standard
6.65037	0.96272	standard
6.66092	1.0008	standard
6.66384	0.178061	standard
6.9916	0.181823	standard
6.9946	0.985005	standard
7.00519	0.973356	standard
2.44262	0.457709	standard
2.44598	0.0849962	standard
2.45042	0.808373	standard
2.45126	0.816758	standard
2.45917	0.660879	standard
2.47716	0.00590484	standard
2.48083	0.00730942	standard
2.66047	0.0229491	standard
2.6695	0.0147666	standard
2.67347	0.0146726	standard
2.68459	0.355118	standard
2.68734	0.360854	standard
2.69475	0.733943	standard
2.70257	0.552747	standard
2.71143	0.0260851	standard
2.71665	0.0107848	standard
2.7188	0.0149716	standard
2.71952	0.0154483	standard
6.65096	0.974286	standard
6.6604	1.00259	standard
6.66295	0.180213	standard
6.99259	0.186538	standard
6.9952	0.988149	standard
7.00459	0.986621	standard
2.443	0.473555	standard
2.44595	0.0851626	standard
2.45039	0.79528	standard
2.45128	0.802104	standard
2.45872	0.672182	standard
2.47934	0.0071137	standard
2.66206	0.0239941	standard
2.67069	0.0161241	standard
2.67456	0.0148575	standard
2.68498	0.349887	standard
2.68784	0.356807	standard
2.69481	0.695847	standard
2.70207	0.550653	standard
2.71064	0.0270229	standard
2.71557	0.010984	standard
2.71764	0.0163454	standard
2.71822	0.0167728	standard
6.65123	0.971301	standard
6.66012	1.00215	standard
6.66256	0.180749	standard
6.99301	0.18998	standard
6.99541	0.979927	standard
7.0043	0.987168	standard
2.44342	0.492251	standard
2.45042	0.798825	standard
2.45129	0.798734	standard
2.45837	0.652517	standard
2.47796	0.00705368	standard
2.66364	0.0250391	standard
2.67177	0.0176189	standard
2.67556	0.0150716	standard
2.68527	0.344675	standard
2.68824	0.352642	standard
2.69486	0.661575	standard
2.70168	0.54667	standard
2.70995	0.0279542	standard
2.71458	0.0112216	standard
2.71701	0.0183227	standard
6.65146	0.978554	standard
6.65992	1.00225	standard
6.99327	0.186666	standard
6.9956	0.972631	standard
7.0041	0.991176	standard
2.42632	0.00211723	standard
2.44413	0.478572	standard
2.45036	0.755697	standard
2.45145	0.750239	standard
2.45768	0.64384	standard
2.47548	0.00695869	standard
2.66612	0.0271041	standard
2.67366	0.0213891	standard
2.67734	0.0154218	standard
2.68587	0.335878	standard
2.68893	0.346438	standard
2.6938	0.540406	standard
2.69501	0.636406	standard
2.70103	0.509555	standard
2.70866	0.0300914	standard
2.71292	0.0117841	standard
2.71503	0.0212309	standard
2.72106	0.00543146	standard
6.65186	0.979919	standard
6.65952	1.0027	standard
6.99384	0.184822	standard
6.996	0.969445	standard
7.0037	0.987311	standard
2.42997	0.00544991	standard
2.44519	0.52357	standard
2.45033	0.729216	standard
2.45154	0.732122	standard
2.45669	0.630444	standard
2.47181	0.00684073	standard
2.67009	0.0316101	standard
2.67652	0.0288019	standard
2.68012	0.0162525	standard
2.683	0.017309	standard
2.68685	0.326943	standard
2.69003	0.342241	standard
2.69349	0.504974	standard
2.69511	0.611384	standard
2.69966	0.42764	standard
2.70022	0.42485	standard
2.70678	0.0344439	standard
2.71027	0.0128426	standard
2.71193	0.0284028	standard
2.717	0.00808721	standard
6.65247	0.984442	standard
6.65893	1.00327	standard
6.99485	0.193053	standard
6.9966	0.970864	standard
7.00311	0.999148	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Desaminotyrosine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help