4-Hydroxy-3-methoxycinnamaldehyde

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01424
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
	Note 1	None

Sample description:

Compound	Type	Concentration
4-Hydroxy-3-methoxycinnamaldehyde	Solute	SaturatedmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	20	19	22	18	17	21
14	3.885	-11.5	-11.5	0	0	0	0	0	0
15	0	3.885	-11.5	0	0	0	0	0	0
16	0	0	3.885	0	0	0	0	0	0
20	0	0	0	6.928	8.271	0	0	0	0
19	0	0	0	0	7.241	2.051	0	0	0
22	0	0	0	0	0	7.296	0	0	0
18	0	0	0	0	0	0	7.669	14.567	0
17	0	0	0	0	0	0	0	6.677	7.903
21	0	0	0	0	0	0	0	0	9.457

Spectra

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

PPM	Amplitude	Peak Type
3.88492	1.0	standard
6.65461	0.0777247	standard
6.67038	0.0795334	standard
6.68366	0.0840412	standard
6.69953	0.0823396	standard
6.91968	0.150276	standard
6.93619	0.166494	standard
7.23102	0.0983174	standard
7.23478	0.107473	standard
7.24759	0.089809	standard
7.25122	0.0986985	standard
7.29399	0.19984	standard
7.29767	0.181769	standard
7.6543	0.161385	standard
7.68346	0.152274	standard
9.44869	0.158757	standard
9.46455	0.158757	standard
-0.993706	4.1125e-05	standard
3.88492	1.0	standard
6.36374	0.0526702	standard
6.55533	0.059285	standard
6.72855	0.114489	standard
6.78568	0.0885432	standard
6.9196	0.160409	standard
7.00544	0.245638	standard
7.18691	0.2055	standard
7.27615	0.230184	standard
7.31322	0.223298	standard
7.51926	0.217816	standard
7.88274	0.102897	standard
9.36446	0.167777	standard
9.5558	0.146166	standard
-0.959784	1.8125e-05	standard
3.88492	1.0	standard
6.47485	0.0604701	standard
6.60471	0.066505	standard
6.71756	0.0985542	standard
6.84526	0.179713	standard
6.98652	0.19224	standard
7.17206	0.12776	standard
7.19961	0.17016	standard
7.30918	0.288827	standard
7.56202	0.196475	standard
7.80463	0.120834	standard
9.39329	0.165758	standard
9.52301	0.152056	standard
-0.916837	1.0125e-05	standard
3.88492	1.0	standard
6.52819	0.0647929	standard
6.62609	0.0704738	standard
6.71015	0.093859	standard
6.80829	0.105213	standard
6.8678	0.0903885	standard
6.97236	0.159256	standard
7.18617	0.117928	standard
7.20775	0.152966	standard
7.29804	0.344936	standard
7.58597	0.186485	standard
7.768	0.129636	standard
9.40849	0.164452	standard
9.50642	0.153789	standard
-0.916341	8.125e-06	standard
3.88492	1.0	standard
6.54554	0.0663438	standard
6.63272	0.0717768	standard
6.70727	0.092369	standard
6.79458	0.0996803	standard
6.87772	0.0957748	standard
6.96601	0.160044	standard
7.19139	0.114944	standard
7.21078	0.1472	standard
7.29385	0.359028	standard
7.5943	0.182971	standard
7.75616	0.132643	standard
9.4137	0.163856	standard
9.50092	0.154338	standard
-0.998566	7.125e-06	standard
3.88492	1.0	standard
6.55932	0.0677899	standard
6.63788	0.0726309	standard
6.70489	0.091356	standard
6.78354	0.096482	standard
6.88369	0.105525	standard
6.96206	0.168436	standard
7.19574	0.112584	standard
7.21329	0.142554	standard
7.29102	0.365158	standard
7.60119	0.180165	standard
7.74684	0.135042	standard
9.41791	0.162981	standard
9.49646	0.155092	standard
-0.90057	2.125e-06	standard
3.88492	1.0	standard
6.6197	0.0747126	standard
6.65918	0.0764396	standard
6.69248	0.0877001	standard
6.73195	0.0863516	standard
6.90635	0.137961	standard
6.94725	0.176738	standard
7.21696	0.103212	standard
7.22604	0.121493	standard
7.25875	0.078485	standard
7.26725	0.114653	standard
7.29155	0.221623	standard
7.3004	0.169282	standard
7.63362	0.168667	standard
7.70642	0.146029	standard
9.43704	0.1592	standard
9.47644	0.159213	standard
-0.401266	1.125e-06	standard
3.88492	1.0	standard
6.63924	0.0763257	standard
6.66552	0.0781054	standard
6.68773	0.0856352	standard
6.714	0.0840617	standard
6.91383	0.144922	standard
6.94129	0.171529	standard
7.22469	0.100432	standard
7.23081	0.113889	standard
7.25225	0.0842125	standard
7.2582	0.10227	standard
7.29288	0.207789	standard
7.29896	0.176141	standard
7.64498	0.164564	standard
7.69358	0.149409	standard
9.44353	0.158911	standard
9.4698	0.158911	standard
3.88492	1.0	standard
6.64886	0.0771857	standard
6.66859	0.0789794	standard
6.68525	0.0846312	standard
6.70498	0.0829817	standard
6.9175	0.148279	standard
6.93812	0.168375	standard
7.22862	0.0991851	standard
7.23325	0.10999	standard
7.24925	0.0871299	standard
7.25388	0.0992589	standard
7.29358	0.20301	standard
7.29812	0.180039	standard
7.65083	0.162569	standard
7.68723	0.15119	standard
9.4468	0.158819	standard
9.46653	0.158819	standard
3.88492	1.0	standard
6.65461	0.0777246	standard
6.67038	0.0795314	standard
6.68366	0.0840382	standard
6.69953	0.0823376	standard
6.91973	0.150373	standard
6.93619	0.166505	standard
7.23102	0.0983045	standard
7.23478	0.107459	standard
7.24759	0.0897993	standard
7.25122	0.0986876	standard
7.29399	0.19982	standard
7.29767	0.181751	standard
7.6543	0.161383	standard
7.68346	0.152275	standard
9.44869	0.158755	standard
9.46455	0.158755	standard
3.88492	1.0	standard
6.65838	0.0780726	standard
6.67157	0.0798724	standard
6.68267	0.0836412	standard
6.69586	0.0819327	standard
6.92112	0.151702	standard
6.9349	0.165169	standard
7.23266	0.0979895	standard
7.23579	0.105955	standard
7.24645	0.0914707	standard
7.24946	0.0984	standard
7.29431	0.199104	standard
7.29731	0.184253	standard
7.65668	0.160599	standard
7.68098	0.153007	standard
9.45007	0.158791	standard
9.46316	0.158791	standard
3.88492	1.0	standard
6.66115	0.0783627	standard
6.67236	0.0801563	standard
6.68188	0.0833673	standard
6.69318	0.0816427	standard
6.92216	0.152516	standard
6.93396	0.164058	standard
7.23382	0.0977712	standard
7.23651	0.104859	standard
7.24561	0.0916864	standard
7.2483	0.0973992	standard
7.29448	0.196353	standard
7.29716	0.183431	standard
7.65837	0.160042	standard
7.6792	0.153534	standard
9.45097	0.158738	standard
9.46227	0.158738	standard
3.88492	1.0	standard
6.66224	0.0799877	standard
6.67276	0.0817883	standard
6.68158	0.0817683	standard
6.69219	0.0799606	standard
6.92261	0.153066	standard
6.93361	0.163854	standard
7.23431	0.097693	standard
7.23681	0.104428	standard
7.2453	0.0921355	standard
7.24781	0.0973228	standard
7.29458	0.195883	standard
7.29707	0.183838	standard
7.65906	0.156783	standard
7.6785	0.156782	standard
9.45136	0.158754	standard
9.46187	0.158754	standard
3.88492	1.0	standard
6.66314	0.0799616	standard
6.67305	0.0817453	standard
6.68138	0.0817693	standard
6.6912	0.0799967	standard
6.9229	0.153408	standard
6.93321	0.163524	standard
7.2347	0.0979106	standard
7.23701	0.104257	standard
7.24511	0.0939061	standard
7.2473	0.0985834	standard
7.29467	0.195996	standard
7.29698	0.184801	standard
7.65966	0.156776	standard
7.67791	0.156775	standard
9.45166	0.158717	standard
9.46157	0.158717	standard
3.88492	1.0	standard
6.66472	0.0799556	standard
6.67355	0.0817703	standard
6.68088	0.0817703	standard
6.68971	0.0799576	standard
6.9235	0.153942	standard
6.93272	0.162939	standard
7.23537	0.0979699	standard
7.23742	0.103754	standard
7.24459	0.0935189	standard
7.24663	0.0975377	standard
7.29476	0.195593	standard
7.2968	0.185695	standard
7.66065	0.156775	standard
7.67682	0.156774	standard
9.45225	0.158767	standard
9.46098	0.158767	standard
3.88492	1.0	standard
6.66542	0.0799676	standard
6.67375	0.0817863	standard
6.68069	0.0817863	standard
6.68902	0.0799686	standard
6.9238	0.154245	standard
6.93242	0.162767	standard
7.23566	0.0976251	standard
7.23762	0.103234	standard
7.24438	0.0935255	standard
7.24634	0.0972489	standard
7.29485	0.194781	standard
7.29681	0.185356	standard
7.66105	0.156766	standard
7.67642	0.156765	standard
9.45245	0.158723	standard
9.46078	0.158723	standard
3.88492	1.0	standard
6.66601	0.0799897	standard
6.67385	0.0817232	standard
6.68059	0.0817242	standard
6.68842	0.0799907	standard
6.92399	0.154437	standard
6.93222	0.162535	standard
7.23595	0.0974664	standard
7.23783	0.102919	standard
7.24417	0.0936952	standard
7.24605	0.097122	standard
7.29485	0.194265	standard
7.29672	0.185293	standard
7.66144	0.156766	standard
7.67602	0.156766	standard
9.45265	0.158708	standard
9.46058	0.158708	standard
3.88492	1.0	standard
6.667	0.0799396	standard
6.67424	0.0817303	standard
6.68029	0.0817623	standard
6.68743	0.0799837	standard
6.92439	0.154769	standard
6.93192	0.162134	standard
7.23644	0.0975437	standard
7.23813	0.102603	standard
7.24398	0.0958358	standard
7.24555	0.0987574	standard
7.29494	0.194092	standard
7.29663	0.185971	standard
7.66214	0.15677	standard
7.67533	0.15677	standard
9.45305	0.15876	standard
9.46018	0.15876	standard
3.88492	1.0	standard
6.66859	0.0799737	standard
6.67464	0.0817293	standard
6.67979	0.0817293	standard
6.68584	0.0799737	standard
6.92499	0.155362	standard
6.93133	0.161595	standard
7.23712	0.0975973	standard
7.23854	0.102083	standard
7.24345	0.0949923	standard
7.24488	0.097275	standard
7.29513	0.193683	standard
7.29654	0.186846	standard
7.66313	0.156758	standard
7.67434	0.156758	standard
9.45354	0.15866	standard
9.45969	0.15866	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Hydroxy-3-methoxycinnamaldehyde

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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