3-Hydroxy-4-methoxycinnamic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00669
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
	Note 1	19?21

Sample description:

Compound	Type	Concentration
3-hydroxy-4-methoxycinnamic 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

	15	16	17	22	18	20	19	21
15	3.854	-11.5	-11.5	0	0	0	0	0
16	0	3.854	-11.5	0	0	0	0	0
17	0	0	3.854	0	0	0	0	0
22	0	0	0	7.067	2.097	0	0	0
18	0	0	0	0	7.056	9.181	0	0
20	0	0	0	0	0	6.944	0	0
19	0	0	0	0	0	0	7.249	16.28
21	0	0	0	0	0	0	0	6.321

Spectra

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

PPM	Amplitude	Peak Type
3.85368	1.0	standard
6.30428	0.16251	standard
6.33681	0.171542	standard
6.9345	0.106039	standard
6.95219	0.145451	standard
7.04549	0.0946471	standard
7.04953	0.12818	standard
7.06659	0.374951	standard
7.23286	0.171571	standard
7.26539	0.162577	standard
3.85368	1.0	standard
6.07467	0.100806	standard
6.48163	0.23536	standard
6.75106	0.0208511	standard
6.99206	0.469321	standard
7.02645	0.440471	standard
7.04827	0.433107	standard
7.08677	0.410602	standard
7.22448	0.0274191	standard
7.49499	0.102066	standard
3.85368	1.0	standard
6.16572	0.120738	standard
6.43709	0.21419	standard
6.82482	0.032966	standard
6.88139	0.0165421	standard
6.98566	0.355673	standard
7.02856	0.299683	standard
7.05423	0.302836	standard
7.0807	0.18603	standard
7.13249	0.237324	standard
7.40385	0.121693	standard
3.85368	1.0	standard
6.20807	0.131678	standard
6.4115	0.202832	standard
6.85974	0.0458641	standard
6.90936	0.0187611	standard
6.93505	0.0278301	standard
6.97963	0.294796	standard
7.00947	0.157706	standard
7.03125	0.247643	standard
7.05703	0.261318	standard
7.0777	0.17834	standard
7.13045	0.0701155	standard
7.1578	0.220614	standard
7.3616	0.132411	standard
3.85368	1.0	standard
6.22165	0.135524	standard
6.40257	0.1989	standard
6.87094	0.0517232	standard
6.91888	0.0205621	standard
6.93327	0.0258683	standard
6.9774	0.278765	standard
7.01308	0.143305	standard
7.03257	0.232123	standard
7.05793	0.248547	standard
7.07667	0.178574	standard
7.11877	0.0626822	standard
7.14166	0.0453671	standard
7.16706	0.2052	standard
7.34801	0.136148	standard
3.85368	1.0	standard
6.23237	0.138566	standard
6.39513	0.195794	standard
6.87962	0.0570488	standard
6.93208	0.0257172	standard
6.97543	0.266859	standard
7.01604	0.134918	standard
7.03371	0.220054	standard
7.05873	0.238415	standard
7.07573	0.179658	standard
7.11088	0.0662202	standard
7.12817	0.0361433	standard
7.17452	0.199621	standard
7.3373	0.13911	standard
3.85368	1.0	standard
6.27829	0.153084	standard
6.35972	0.181037	standard
6.91552	0.0881823	standard
6.93353	0.0222973	standard
6.94589	0.0286086	standard
6.96356	0.200343	standard
7.03214	0.107698	standard
7.04177	0.165456	standard
7.0628	0.190672	standard
7.07138	0.202071	standard
7.07932	0.131603	standard
7.20985	0.18152	standard
7.29128	0.153282	standard
3.85368	1.0	standard
6.29287	0.157778	standard
6.34712	0.176324	standard
6.92605	0.0937678	standard
6.9336	0.0318843	standard
6.95076	0.0460171	standard
6.95809	0.16552	standard
7.03914	0.0999159	standard
7.04574	0.145725	standard
7.06453	0.177031	standard
7.07053	0.280539	standard
7.22244	0.176505	standard
7.2767	0.157879	standard
3.85368	1.0	standard
6.30001	0.160746	standard
6.34068	0.173326	standard
6.93133	0.0902991	standard
6.95459	0.136928	standard
7.04305	0.0965794	standard
7.04803	0.13508	standard
7.06801	0.350377	standard
7.22889	0.17342	standard
7.26956	0.160806	standard
3.85368	1.0	standard
6.30428	0.16241	standard
6.33681	0.17154	standard
6.9345	0.106045	standard
6.95219	0.145334	standard
7.04549	0.0946202	standard
7.04953	0.127995	standard
7.06653	0.375101	standard
7.23286	0.171598	standard
7.26539	0.16245	standard
3.85368	1.0	standard
6.30705	0.164069	standard
6.33423	0.169887	standard
6.93617	0.130793	standard
6.9509	0.170691	standard
7.04716	0.0936262	standard
7.05052	0.123369	standard
7.06579	0.341834	standard
7.06894	0.135347	standard
7.23544	0.169926	standard
7.26261	0.164098	standard
3.85368	1.0	standard
6.30904	0.165363	standard
6.33235	0.168582	standard
6.93728	0.140087	standard
6.95008	0.175598	standard
7.04833	0.092378	standard
7.05132	0.119428	standard
7.06433	0.182017	standard
7.06612	0.258838	standard
7.06888	0.138829	standard
7.23732	0.16861	standard
7.26063	0.165383	standard
3.85368	1.0	standard
6.30983	0.166081	standard
6.33155	0.167997	standard
6.93773	0.143859	standard
6.94973	0.177345	standard
7.04882	0.0921432	standard
7.05162	0.117977	standard
7.061	0.0609182	standard
7.06364	0.153569	standard
7.06619	0.245617	standard
7.0688	0.142184	standard
7.23812	0.168021	standard
7.25984	0.1661	standard
3.85368	1.0	standard
6.31052	0.16611	standard
6.33086	0.16794	standard
6.93817	0.14714	standard
6.94939	0.17885	standard
7.04932	0.0930206	standard
7.05182	0.117368	standard
7.06061	0.0619465	standard
7.06319	0.139096	standard
7.06624	0.238509	standard
7.06869	0.146286	standard
7.23871	0.167957	standard
7.25914	0.166124	standard
3.85368	1.0	standard
6.31171	0.167015	standard
6.32977	0.166941	standard
6.93882	0.150874	standard
6.94889	0.177532	standard
7.05	0.0918861	standard
7.05232	0.114611	standard
7.06018	0.066886	standard
7.06236	0.123859	standard
7.0663	0.228016	standard
7.06852	0.150003	standard
7.2399	0.167031	standard
7.25795	0.166955	standard
3.85368	1.0	standard
6.31221	0.167038	standard
6.32927	0.167039	standard
6.93912	0.151857	standard
6.94864	0.179087	standard
7.0504	0.0926589	standard
7.05251	0.114229	standard
7.05996	0.0682661	standard
7.06206	0.119377	standard
7.06635	0.221549	standard
7.06849	0.153041	standard
7.2403	0.167049	standard
7.25746	0.167047	standard
3.85368	1.0	standard
6.31261	0.167036	standard
6.32887	0.167036	standard
6.93932	0.152667	standard
6.94844	0.17867	standard
7.0506	0.0924788	standard
7.05261	0.113267	standard
7.05975	0.0695973	standard
7.06175	0.115939	standard
7.0664	0.221055	standard
7.0684	0.155659	standard
7.24069	0.167045	standard
7.25706	0.167042	standard
3.85368	1.0	standard
6.3134	0.16697	standard
6.32818	0.167036	standard
6.93981	0.154025	standard
6.94804	0.177754	standard
7.05108	0.0914142	standard
7.05301	0.110978	standard
7.05944	0.0723361	standard
7.06125	0.111397	standard
7.06644	0.216613	standard
7.06831	0.157778	standard
7.24149	0.167047	standard
7.25627	0.166979	standard
3.85368	1.0	standard
6.31449	0.166986	standard
6.32699	0.167041	standard
6.94046	0.156996	standard
6.94745	0.176079	standard
7.05187	0.0925931	standard
7.05341	0.109598	standard
7.05892	0.0763773	standard
7.06046	0.106135	standard
7.06654	0.210437	standard
7.06812	0.162384	standard
7.24258	0.166993	standard
7.25508	0.167048	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Hydroxy-4-methoxycinnamic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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