Methyl-4-coumarate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01072
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
	Note 1	17,18?20,21
	Note 2	19?22

Sample description:

Compound	Type	Concentration
methyl 4-coumarate	Solute	Saturated1
DMSO	Solvent	100%
TMS	Reference	0.01%

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	19	22	17	20	21	18
14	3.693	-11.5	-11.5	0	0	0	0	0	0
15	0	3.693	-11.5	0	0	0	0	0	0
16	0	0	3.693	0	0	0	0	0	0
19	0	0	0	6.4	16.086	0	0	0	0
22	0	0	0	0	7.567	0	0	0	0
17	0	0	0	0	0	7.554	8.429	0	2.449
20	0	0	0	0	0	0	6.793	2.449	0
21	0	0	0	0	0	0	0	6.793	8.429
18	0	0	0	0	0	0	0	0	7.555

Spectra

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

PPM	Amplitude	Peak Type
3.6927	1.0	standard
6.38353	0.208101	standard
6.41566	0.214694	standard
6.78468	0.330049	standard
6.80146	0.335333	standard
6.80724	0.0510121	standard
7.54033	0.0561892	standard
7.5461	0.352816	standard
7.55093	0.296801	standard
7.56286	0.333672	standard
7.5686	0.05257	standard
7.58338	0.211367	standard
3.6927	1.0	standard
6.16512	0.143958	standard
6.56747	0.295581	standard
6.67289	0.254938	standard
6.88462	0.422908	standard
6.95171	0.0783041	standard
7.39945	0.356281	standard
7.4626	0.446793	standard
7.63511	0.11607	standard
7.67457	0.249909	standard
7.74749	0.0549311	standard
7.80156	0.153233	standard
3.6927	1.0	standard
6.25062	0.16526	standard
6.51872	0.260858	standard
6.71648	0.276703	standard
6.85707	0.39253	standard
6.90411	0.0665992	standard
7.44811	0.323268	standard
7.49028	0.415423	standard
7.63112	0.280526	standard
7.71614	0.175928	standard
-0.945501	5.125e-06	standard
3.6927	1.0	standard
6.29069	0.17627	standard
6.49174	0.248038	standard
6.70246	0.0442891	standard
6.73696	0.290463	standard
6.84223	0.378383	standard
6.87809	0.0616921	standard
7.47512	0.307166	standard
7.50516	0.402619	standard
7.61064	0.295141	standard
7.65068	0.0637751	standard
7.67601	0.187055	standard
3.6927	1.0	standard
6.30368	0.180025	standard
6.48241	0.243933	standard
6.71277	0.0447952	standard
6.74355	0.295265	standard
6.83708	0.373674	standard
6.86912	0.0601811	standard
7.48462	0.302577	standard
7.51028	0.399124	standard
7.60405	0.300036	standard
7.63914	0.063478	standard
7.66314	0.190625	standard
3.6927	1.0	standard
6.3139	0.183076	standard
6.47478	0.240675	standard
6.72071	0.0451131	standard
6.74879	0.299061	standard
6.83296	0.369899	standard
6.86188	0.0590351	standard
7.49233	0.299532	standard
7.51443	0.396783	standard
7.59881	0.303824	standard
7.63017	0.0629842	standard
7.65294	0.193435	standard
3.6927	1.0	standard
6.35823	0.197915	standard
6.43867	0.226723	standard
6.75713	0.0470114	standard
6.7716	0.316974	standard
6.81362	0.352959	standard
6.82829	0.0539701	standard
7.53346	0.430545	standard
7.57598	0.321029	standard
7.59104	0.0572084	standard
7.60866	0.205337	standard
3.6927	1.0	standard
6.37242	0.202147	standard
6.42598	0.221323	standard
6.76937	0.0481881	standard
6.77894	0.321996	standard
6.80691	0.346511	standard
6.81666	0.0520802	standard
7.54072	0.566625	standard
7.56863	0.325253	standard
7.57855	0.0540212	standard
7.59448	0.207542	standard
3.6927	1.0	standard
6.37936	0.204985	standard
6.41963	0.21828	standard
6.77538	0.0479206	standard
6.7826	0.328685	standard
6.80354	0.338008	standard
6.81076	0.0518485	standard
7.53696	0.059397	standard
7.54426	0.400362	standard
7.54713	0.371505	standard
7.56504	0.332439	standard
7.57229	0.0526687	standard
7.58745	0.209148	standard
3.6927	1.0	standard
6.38353	0.208101	standard
6.41566	0.214693	standard
6.78468	0.330038	standard
6.80146	0.335319	standard
6.80724	0.050993	standard
7.54032	0.0561673	standard
7.5461	0.352789	standard
7.55093	0.296764	standard
7.56286	0.333656	standard
7.56861	0.05255	standard
7.58338	0.211366	standard
3.6927	1.0	standard
6.3863	0.210254	standard
6.41308	0.212671	standard
6.78617	0.332	standard
6.80015	0.331159	standard
7.54257	0.0535691	standard
7.54746	0.338523	standard
7.5538	0.25206	standard
7.56141	0.33718	standard
7.5806	0.212914	standard
3.6927	1.0	standard
6.38819	0.211544	standard
6.4112	0.211545	standard
6.78717	0.330313	standard
6.79916	0.330473	standard
7.54443	0.053009	standard
7.54845	0.33404	standard
7.55566	0.257765	standard
7.55816	0.178093	standard
7.56039	0.340435	standard
7.57862	0.213755	standard
3.6927	1.0	standard
6.38898	0.211206	standard
6.41041	0.211207	standard
6.78756	0.328779	standard
6.79877	0.328779	standard
7.54888	0.330674	standard
7.55652	0.282317	standard
7.55998	0.344821	standard
7.57783	0.213251	standard
3.6927	1.0	standard
6.38968	0.211204	standard
6.40981	0.211205	standard
6.78795	0.329286	standard
6.79837	0.328363	standard
7.54917	0.328455	standard
7.55725	0.328037	standard
7.5596	0.355192	standard
7.57713	0.21309	standard
3.6927	1.0	standard
6.39087	0.211207	standard
6.40872	0.211207	standard
6.78855	0.327672	standard
6.79778	0.327119	standard
7.54976	0.325995	standard
7.55884	0.439782	standard
7.57604	0.212813	standard
3.6927	1.0	standard
6.39126	0.211204	standard
6.40822	0.211204	standard
6.78875	0.326635	standard
6.79758	0.326635	standard
7.55006	0.324188	standard
7.5587	0.526675	standard
7.57555	0.212699	standard
3.6927	1.0	standard
6.39176	0.211207	standard
6.40783	0.211207	standard
6.78905	0.325796	standard
6.79738	0.326744	standard
7.55026	0.322485	standard
7.55879	0.490458	standard
7.57515	0.212597	standard
3.6927	1.0	standard
6.39245	0.211202	standard
6.40713	0.211202	standard
6.78943	0.324725	standard
6.79699	0.324033	standard
7.55065	0.320581	standard
7.55823	0.356145	standard
7.55969	0.287523	standard
7.57436	0.212433	standard
3.6927	1.0	standard
6.39364	0.211213	standard
6.40594	0.211213	standard
6.79004	0.322897	standard
6.7964	0.322306	standard
7.55122	0.30835	standard
7.5576	0.320854	standard
7.56084	0.235968	standard
7.57327	0.212162	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:

Methyl-4-coumarate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help