3-(4-Hydroxyphenyl)propionic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02379
	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	15,16?19,20
	Note 2	17,18?13,14

Sample description:

Compound	Type	Concentration
3-(4-Hydroxyphenyl)propionic acid	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18	19	20
13	6.834	1.5	0	0	8.446	0	0	0
14	0	6.834	0	0	0	8.446	0	0
15	0	0	2.427	-14.0	0	0	8.119	8.119
16	0	0	0	2.427	0	0	8.119	8.119
17	0	0	0	0	7.167	1.5	0	0
18	0	0	0	0	0	7.167	0	0
19	0	0	0	0	0	0	2.797	-14.0
20	0	0	0	0	0	0	0	2.797

Spectra

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

PPM	Amplitude	Peak Type
2.41335	0.47421	standard
2.42691	0.991708	standard
2.44042	0.54558	standard
2.78421	0.545465	standard
2.79776	1.00018	standard
2.81127	0.474313	standard
6.82734	0.826521	standard
6.84131	0.884326	standard
7.16011	0.886276	standard
7.17408	0.825733	standard
2.13562	0.0642173	standard
2.24906	0.152734	standard
2.42535	0.554732	standard
2.56381	0.682075	standard
2.66081	0.682061	standard
2.79936	0.5547	standard
2.97561	0.15288	standard
3.08905	0.064262	standard
6.69714	0.305159	standard
6.91099	1.0	standard
7.0905	0.999279	standard
7.30436	0.305305	standard
2.2485	0.110448	standard
2.30104	0.153514	standard
2.35332	0.173803	standard
2.42491	0.570052	standard
2.53795	0.585196	standard
2.68678	0.585204	standard
2.79982	0.570745	standard
2.87142	0.173814	standard
2.92358	0.153581	standard
2.97614	0.110474	standard
6.74976	0.44887	standard
6.89088	0.99984	standard
7.11057	1.0	standard
7.25169	0.44881	standard
2.30071	0.153366	standard
2.32994	0.184099	standard
2.38949	0.261944	standard
2.42541	0.60391	standard
2.51664	0.551942	standard
2.70795	0.550752	standard
2.79933	0.604922	standard
2.83512	0.262166	standard
2.89468	0.184026	standard
2.92402	0.153237	standard
6.77371	0.548463	standard
6.87912	0.999851	standard
7.12238	1.0	standard
7.22775	0.548193	standard
2.31719	0.17326	standard
2.33986	0.199853	standard
2.42548	0.624089	standard
2.50821	0.544292	standard
2.71656	0.545726	standard
2.79925	0.624216	standard
2.88476	0.199888	standard
2.90744	0.173281	standard
6.78126	0.586371	standard
6.87482	1.0	standard
7.1266	0.999322	standard
7.22016	0.585941	standard
2.33023	0.192711	standard
2.34791	0.215271	standard
2.4255	0.64771	standard
2.50079	0.543943	standard
2.72378	0.542176	standard
2.79922	0.647704	standard
2.87671	0.215076	standard
2.89451	0.192404	standard
6.78724	0.619035	standard
6.87133	1.0	standard
7.13013	0.99995	standard
7.21429	0.618485	standard
2.38492	0.358847	standard
2.42538	0.874839	standard
2.46529	0.583996	standard
2.75938	0.580246	standard
2.7993	0.87754	standard
2.83979	0.361478	standard
6.81219	0.784071	standard
6.85413	1.00004	standard
7.14732	0.999329	standard
7.18927	0.783664	standard
2.3992	0.441926	standard
2.42623	0.995487	standard
2.45316	0.597102	standard
2.77151	0.592681	standard
2.79848	1.00011	standard
2.82542	0.442014	standard
6.81997	0.840621	standard
6.8479	0.991082	standard
7.15363	0.992784	standard
7.18156	0.841072	standard
2.40637	0.457246	standard
2.42662	0.995393	standard
2.44686	0.568374	standard
2.77781	0.572714	standard
2.79808	1.00023	standard
2.8183	0.461074	standard
6.82371	0.82971	standard
6.84465	0.936673	standard
7.15684	0.935177	standard
7.17775	0.828046	standard
2.41058	0.468104	standard
2.42681	0.991976	standard
2.44299	0.553721	standard
2.78163	0.553618	standard
2.79786	1.00011	standard
2.81409	0.464094	standard
6.82594	0.825981	standard
6.84269	0.899252	standard
7.15884	0.899026	standard
7.17555	0.827625	standard
2.41335	0.474283	standard
2.42691	0.991709	standard
2.44042	0.545665	standard
2.78421	0.54555	standard
2.79776	1.00018	standard
2.81127	0.474386	standard
6.82734	0.825617	standard
6.84131	0.8859	standard
7.16011	0.88614	standard
7.17408	0.823707	standard
2.41538	0.478601	standard
2.42698	0.996486	standard
2.43858	0.539661	standard
2.78609	0.543953	standard
2.79772	1.0003	standard
2.80929	0.482508	standard
6.82843	0.839223	standard
6.84043	0.865942	standard
7.1611	0.865947	standard
7.1731	0.839344	standard
2.41618	0.480354	standard
2.42701	0.996219	standard
2.43784	0.540478	standard
2.78689	0.54055	standard
2.79769	1.00126	standard
2.8085	0.484852	standard
6.82882	0.837581	standard
6.84004	0.86298	standard
7.16149	0.867393	standard
7.1726	0.842412	standard
2.41687	0.495229	standard
2.42703	0.996926	standard
2.43714	0.525054	standard
2.78748	0.524828	standard
2.79767	1.00034	standard
2.8078	0.491575	standard
6.82922	0.839945	standard
6.83964	0.864803	standard
7.16178	0.859204	standard
7.17231	0.834413	standard
2.41806	0.495501	standard
2.42706	0.994801	standard
2.43605	0.52034	standard
2.78862	0.525228	standard
2.79764	1.0	standard
2.80666	0.495406	standard
6.82981	0.839673	standard
6.83904	0.854833	standard
7.16238	0.84847	standard
7.17172	0.840814	standard
2.41856	0.495586	standard
2.42708	1.0	standard
2.43561	0.5238	standard
2.78912	0.5238	standard
2.79764	1.0	standard
2.80617	0.495586	standard
6.83	0.839846	standard
6.83885	0.849705	standard
7.16257	0.845297	standard
7.17142	0.844446	standard
2.41895	0.49521	standard
2.42708	0.9975	standard
2.43521	0.521964	standard
2.78951	0.522062	standard
2.79762	1.0006	standard
2.80572	0.498802	standard
6.8303	0.846237	standard
6.83866	0.844348	standard
7.16287	0.851046	standard
7.17123	0.841159	standard
2.42089	0.509267	standard
2.42713	1.00386	standard
2.43338	0.513417	standard
2.79135	0.513417	standard
2.79759	1.00386	standard
2.80384	0.509267	standard
6.83128	0.850662	standard
6.83767	0.851086	standard
7.16375	0.844252	standard
7.17025	0.843752	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(4-Hydroxyphenyl)propionic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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