3-2-Hydroxyphenylpropionic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01281
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
	Note 1	13?14
	Note 2	15?16
	Note 3	19,20?17,18
	Note 4	no qm

Sample description:

Compound	Type	Concentration
3-(2-Hydroxyphenyl)propionic 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

	14	13	15	16	19	20	17	18
14	6.933	7.057	0	7.657	0	0	0	0
13	0	7.16	8.194	1.729	0	0	0	0
15	0	0	6.9	0	0	0	0	0
16	0	0	0	7.214	0	0	0	0
19	0	0	0	0	2.842	-12.4	7.405	7.405
20	0	0	0	0	0	2.842	7.405	7.405
17	0	0	0	0	0	0	2.484	-12.4
18	0	0	0	0	0	0	0	2.484

Spectra

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

PPM	Amplitude	Peak Type
2.46901	0.474328	standard
2.48379	1.00009	standard
2.49858	0.558012	standard
2.82791	0.558003	standard
2.8427	1.00003	standard
2.85753	0.477142	standard
6.89139	0.482756	standard
6.90776	0.555352	standard
6.91781	0.262678	standard
6.93254	0.484128	standard
6.94719	0.2955	standard
7.14426	0.190091	standard
7.147	0.206007	standard
7.1609	0.332418	standard
7.1746	0.157752	standard
7.17738	0.163231	standard
7.20508	0.365999	standard
7.20791	0.344042	standard
7.22034	0.332541	standard
7.22309	0.310765	standard
2.22241	0.101072	standard
2.32462	0.217151	standard
2.48212	0.761705	standard
2.61129	0.948679	standard
2.71533	0.949654	standard
2.84437	0.761768	standard
3.00187	0.217198	standard
3.10418	0.10113	standard
6.69512	0.10254	standard
6.80556	0.224078	standard
6.88233	0.331419	standard
6.96828	0.912044	standard
7.02531	0.997599	standard
7.07049	1.0	standard
7.13068	0.898681	standard
7.2457	0.272045	standard
7.35739	0.150552	standard
2.32389	0.200573	standard
2.36867	0.269934	standard
2.42259	0.331617	standard
2.48154	0.942082	standard
2.58503	0.968682	standard
2.74146	0.968684	standard
2.84495	0.942039	standard
2.90402	0.331334	standard
2.95793	0.269973	standard
3.00259	0.200718	standard
6.78365	0.229777	standard
6.82814	0.350792	standard
6.94957	1.0	standard
7.01759	0.864713	standard
7.08605	0.726805	standard
7.15864	0.864035	standard
7.27673	0.327807	standard
2.37107	0.267514	standard
2.39479	0.312789	standard
2.48181	0.976975	standard
2.5645	0.891629	standard
2.76198	0.891633	standard
2.84468	0.976983	standard
2.9317	0.312801	standard
2.95542	0.267527	standard
6.84683	0.446881	standard
6.93598	1.0	standard
7.00452	0.706476	standard
7.07387	0.385284	standard
7.09696	0.578148	standard
7.17538	0.992115	standard
7.2607	0.440866	standard
2.38614	0.275576	standard
2.40377	0.309357	standard
2.48183	0.925922	standard
2.55654	0.806039	standard
2.77009	0.808501	standard
2.84466	0.925957	standard
2.92272	0.309369	standard
2.94035	0.275588	standard
6.85337	0.463637	standard
6.9313	0.996148	standard
6.99876	0.615925	standard
7.08268	0.339591	standard
7.10156	0.495133	standard
7.17601	1.0	standard
7.25501	0.447383	standard
2.39806	0.274272	standard
2.41098	0.298434	standard
2.48181	0.861396	standard
2.54989	0.718974	standard
2.7767	0.721427	standard
2.84468	0.859825	standard
2.91551	0.298467	standard
2.92842	0.274295	standard
6.85807	0.465059	standard
6.92845	1.0	standard
6.99382	0.531959	standard
7.08962	0.297819	standard
7.10568	0.421192	standard
7.17624	0.939905	standard
7.25069	0.441371	standard
2.44552	0.423213	standard
2.48243	1.0	standard
2.51901	0.645608	standard
2.80753	0.64879	standard
2.8441	0.997901	standard
2.88097	0.423253	standard
6.87803	0.507471	standard
6.8938	0.301703	standard
6.91872	0.75135	standard
6.9297	0.651082	standard
6.96673	0.38993	standard
7.12203	0.237973	standard
7.12915	0.282496	standard
7.16649	0.368885	standard
7.19354	0.566411	standard
7.23036	0.360257	standard
7.23741	0.306873	standard
2.45867	0.451845	standard
2.48329	1.00006	standard
2.5079	0.59158	standard
2.81869	0.591728	standard
2.84322	0.996622	standard
2.86782	0.451908	standard
6.88553	0.48227	standard
6.91246	0.666064	standard
6.93174	0.516258	standard
6.9562	0.328534	standard
7.13415	0.208315	standard
7.13875	0.234712	standard
7.16219	0.338369	standard
7.19002	0.21426	standard
7.19942	0.424839	standard
7.204	0.368583	standard
7.22478	0.339845	standard
7.2294	0.305633	standard
2.4652	0.467678	standard
2.48362	1.0	standard
2.5021	0.571386	standard
2.82439	0.571373	standard
2.84287	0.999901	standard
2.86139	0.467434	standard
6.88921	0.482831	standard
6.90979	0.627604	standard
6.93228	0.492284	standard
6.95061	0.308237	standard
7.14043	0.19622	standard
7.14388	0.215748	standard
7.16133	0.333737	standard
7.1784	0.158121	standard
7.18191	0.167427	standard
7.20301	0.382326	standard
7.20646	0.351935	standard
7.22203	0.334591	standard
7.22549	0.308262	standard
2.46901	0.474325	standard
2.48379	1.00009	standard
2.49858	0.557986	standard
2.82791	0.557986	standard
2.8427	1.00009	standard
2.85748	0.474325	standard
6.89139	0.482669	standard
6.90773	0.555477	standard
6.91781	0.262696	standard
6.93254	0.483732	standard
6.94719	0.295754	standard
7.14426	0.190008	standard
7.147	0.205838	standard
7.1609	0.332497	standard
7.1746	0.157741	standard
7.17739	0.163325	standard
7.20508	0.36596	standard
7.20791	0.343897	standard
7.22034	0.332498	standard
7.22309	0.310472	standard
2.47158	0.480343	standard
2.48389	1.00015	standard
2.4962	0.550658	standard
2.83029	0.550648	standard
2.8426	1.00007	standard
2.85496	0.483184	standard
6.89285	0.48396	standard
6.90643	0.538277	standard
6.92042	0.249648	standard
6.93264	0.479456	standard
6.94491	0.287065	standard
7.14685	0.186075	standard
7.14912	0.199357	standard
7.16075	0.331661	standard
7.17212	0.157607	standard
7.17457	0.161224	standard
7.20654	0.359405	standard
7.20881	0.342924	standard
7.21931	0.332229	standard
7.22158	0.313301	standard
2.47336	0.486222	standard
2.48397	1.00092	standard
2.49452	0.540342	standard
2.83202	0.54408	standard
2.84255	0.997367	standard
2.85313	0.486336	standard
6.89384	0.484276	standard
6.90554	0.529015	standard
6.92221	0.247443	standard
6.93271	0.477342	standard
6.94322	0.280321	standard
7.14877	0.18257	standard
7.15074	0.194458	standard
7.16059	0.332133	standard
7.17041	0.160381	standard
7.1724	0.162777	standard
7.2076	0.350617	standard
7.20957	0.337952	standard
7.21849	0.331534	standard
7.22046	0.315374	standard
2.47411	0.490838	standard
2.48397	1.00102	standard
2.49383	0.544864	standard
2.83271	0.542072	standard
2.84252	1.00104	standard
2.85243	0.487942	standard
6.89424	0.485833	standard
6.90514	0.527981	standard
6.92301	0.248039	standard
6.93274	0.47669	standard
6.94253	0.279718	standard
7.14955	0.183149	standard
7.15134	0.194437	standard
7.16061	0.331548	standard
7.16981	0.162324	standard
7.17162	0.164185	standard
7.20797	0.346852	standard
7.20991	0.334859	standard
7.21819	0.333651	standard
7.21997	0.318377	standard
2.47475	0.488046	standard
2.48399	1.00028	standard
2.49323	0.54162	standard
2.83326	0.5415	standard
2.84252	0.997258	standard
2.85179	0.490981	standard
6.89464	0.487729	standard
6.90485	0.523157	standard
6.9236	0.248214	standard
6.93277	0.475994	standard
6.94194	0.277083	standard
7.15025	0.18296	standard
7.15183	0.192851	standard
7.16052	0.331107	standard
7.16919	0.162576	standard
7.17095	0.164451	standard
7.20837	0.346762	standard
7.21011	0.336577	standard
7.21793	0.333169	standard
7.21959	0.319068	standard
2.47579	0.491812	standard
2.48402	1.0	standard
2.49224	0.536548	standard
2.83425	0.536548	standard
2.84247	1.0	standard
2.8507	0.491812	standard
6.89523	0.488212	standard
6.90428	0.517982	standard
6.92469	0.248066	standard
6.93282	0.476625	standard
6.94094	0.273971	standard
7.15125	0.176372	standard
7.15287	0.186192	standard
7.16057	0.328657	standard
7.16819	0.165352	standard
7.16966	0.165831	standard
7.20893	0.34135	standard
7.21055	0.333051	standard
7.21744	0.327517	standard
7.21906	0.314076	standard
2.47624	0.495826	standard
2.48402	0.999989	standard
2.49184	0.535365	standard
2.8347	0.538469	standard
2.84247	1.0	standard
2.8503	0.49296	standard
6.89543	0.490572	standard
6.90405	0.517345	standard
6.92509	0.253238	standard
6.93282	0.474477	standard
6.94055	0.272462	standard
7.15176	0.179425	standard
7.15315	0.187574	standard
7.16048	0.333271	standard
7.16778	0.166737	standard
7.16917	0.166521	standard
7.20923	0.342925	standard
7.2107	0.336199	standard
7.21723	0.332012	standard
7.21877	0.316815	standard
2.47663	0.496851	standard
2.48402	0.999989	standard
2.49145	0.533947	standard
2.83509	0.537362	standard
2.84247	1.0	standard
2.84991	0.493685	standard
6.89563	0.489652	standard
6.90385	0.517082	standard
6.92549	0.253005	standard
6.93281	0.470269	standard
6.9402	0.267701	standard
7.15212	0.17572	standard
7.15358	0.184853	standard
7.16048	0.332258	standard
7.16735	0.163517	standard
7.16881	0.163468	standard
7.20954	0.341336	standard
7.21084	0.335479	standard
7.21716	0.3384	standard
7.21846	0.329562	standard
2.47733	0.505315	standard
2.48406	1.00235	standard
2.4908	0.523649	standard
2.83579	0.523983	standard
2.84247	0.995278	standard
2.84921	0.5018	standard
6.89602	0.492583	standard
6.90346	0.511628	standard
6.92618	0.256425	standard
6.93287	0.470991	standard
6.93956	0.264259	standard
7.15291	0.17402	standard
7.15418	0.183925	standard
7.16046	0.322506	standard
7.16675	0.168066	standard
7.16802	0.167845	standard
7.2099	0.335314	standard
7.21117	0.330317	standard
7.21683	0.333416	standard
7.2181	0.324392	standard
2.47842	0.507498	standard
2.48406	1.00325	standard
2.48971	0.523025	standard
2.83678	0.522979	standard
2.84242	1.0029	standard
2.84817	0.506737	standard
6.89662	0.499297	standard
6.90296	0.505275	standard
6.92727	0.257152	standard
6.93287	0.464774	standard
6.93857	0.261646	standard
7.15408	0.174613	standard
7.15507	0.179659	standard
7.16041	0.323588	standard
7.16574	0.174953	standard
7.16673	0.171793	standard
7.21047	0.328077	standard
7.21161	0.329938	standard
7.21643	0.337403	standard
7.21742	0.331924	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-2-Hydroxyphenylpropionic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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