Homoveratric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02304
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
	Note 1	ethanol 5.3352,3.5550,1.1100

Sample description:

Compound	Type	Concentration
homoveratric acid	Solute	Saturated1
ethanol	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	23	21	22	24	25	18	19	20
15	3.781	-11.5	-11.5	0	0	0	0	0	0	0	0
16	0	3.781	-11.5	0	0	0	0	0	0	0	0
17	0	0	3.781	0	0	0	0	0	0	0	0
23	0	0	0	6.869	1.716	0	0	0	0	0	0
21	0	0	0	0	6.796	8.062	0	0	0	0	0
22	0	0	0	0	0	6.833	0	0	0	0	0
24	0	0	0	0	0	0	3.49	-12.4	0	0	0
25	0	0	0	0	0	0	0	3.49	0	0	0
18	0	0	0	0	0	0	0	0	3.796	-11.5	-11.5
19	0	0	0	0	0	0	0	0	0	3.796	-11.5
20	0	0	0	0	0	0	0	0	0	0	3.796

Spectra

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

PPM	Amplitude	Peak Type
3.49006	0.65436	standard
3.78078	1.00001	standard
3.79555	0.999273	standard
6.78469	0.0666011	standard
6.78736	0.0697131	standard
6.80086	0.146681	standard
6.80352	0.154845	standard
6.82674	0.233133	standard
6.84285	0.104422	standard
6.86806	0.217	standard
6.87078	0.205671	standard
3.4901	0.370686	standard
3.78816	1.0	standard
6.82153	0.366223	standard
3.49007	0.402793	standard
3.78818	1.0	standard
6.81781	0.361641	standard
6.86228	0.201914	standard
3.49006	0.451889	standard
3.78615	1.0	standard
3.79001	0.999762	standard
6.71555	0.0132091	standard
6.81692	0.384859	standard
6.86639	0.203681	standard
3.49006	0.477651	standard
3.78377	1.0	standard
3.79252	0.999138	standard
6.72478	0.0148351	standard
6.81676	0.395031	standard
6.86688	0.208488	standard
3.49006	0.499227	standard
3.78277	0.999569	standard
3.79357	1.0	standard
6.73261	0.0164781	standard
6.81673	0.399448	standard
6.86718	0.213471	standard
3.49006	0.604744	standard
3.78094	0.999971	standard
3.7954	1.00005	standard
6.76428	0.0328812	standard
6.76982	0.0344059	standard
6.81049	0.229163	standard
6.82159	0.293899	standard
6.86637	0.232202	standard
3.49006	0.637533	standard
3.78081	1.0001	standard
3.79552	0.999253	standard
6.776	0.047956	standard
6.78016	0.0506126	standard
6.80288	0.166223	standard
6.80696	0.183112	standard
6.82401	0.259572	standard
6.8509	0.0820497	standard
6.86744	0.218126	standard
6.8714	0.203962	standard
3.49006	0.64901	standard
3.78079	1.00002	standard
3.79554	0.998375	standard
6.78152	0.0586028	standard
6.78483	0.0616173	standard
6.80167	0.153959	standard
6.80495	0.165164	standard
6.8256	0.244703	standard
6.84572	0.09268	standard
6.86785	0.218154	standard
6.87104	0.205585	standard
3.49006	0.654301	standard
3.78078	0.999071	standard
3.79555	1.00001	standard
6.78466	0.0658777	standard
6.78748	0.0691282	standard
6.80086	0.146654	standard
6.80352	0.154811	standard
6.82674	0.233093	standard
6.84285	0.104426	standard
6.86806	0.216955	standard
6.87078	0.205627	standard
3.49006	0.657369	standard
3.78078	1.0	standard
3.79555	0.99898	standard
6.7868	0.0722182	standard
6.78909	0.0754113	standard
6.80018	0.140697	standard
6.80247	0.147012	standard
6.82758	0.223828	standard
6.84102	0.114079	standard
6.86832	0.216355	standard
6.87061	0.20762	standard
3.49006	0.659527	standard
3.78078	1.0	standard
3.79555	0.9985	standard
6.78814	0.0768322	standard
6.79011	0.0799191	standard
6.79962	0.134877	standard
6.80172	0.140055	standard
6.82823	0.216547	standard
6.83973	0.120917	standard
6.86844	0.216126	standard
6.8704	0.208629	standard
3.49006	0.660489	standard
3.78078	1.0	standard
3.79555	0.998879	standard
6.78871	0.0780498	standard
6.79063	0.0812156	standard
6.79941	0.134101	standard
6.80133	0.138691	standard
6.82853	0.213674	standard
6.83923	0.123813	standard
6.86853	0.215757	standard
6.87037	0.208486	standard
3.49006	0.66153	standard
3.78078	1.0	standard
3.79556	0.999532	standard
6.7892	0.0811691	standard
6.79092	0.0828475	standard
6.79931	0.134041	standard
6.80103	0.138127	standard
6.82877	0.21133	standard
6.83884	0.126408	standard
6.86857	0.215074	standard
6.87028	0.209941	standard
3.49006	0.662368	standard
3.78078	1.0	standard
3.79556	0.998793	standard
6.78996	0.0834793	standard
6.79154	0.0852252	standard
6.79898	0.131595	standard
6.80055	0.133315	standard
6.82917	0.20693	standard
6.83814	0.130582	standard
6.86865	0.212618	standard
6.87022	0.20965	standard
3.49006	0.663144	standard
3.78078	0.99994	standard
3.79556	1.0	standard
6.79035	0.0848165	standard
6.79184	0.0866147	standard
6.79877	0.130692	standard
6.80026	0.132198	standard
6.82937	0.205191	standard
6.83785	0.132535	standard
6.86869	0.212993	standard
6.87018	0.210106	standard
3.49006	0.663437	standard
3.78078	1.0	standard
3.79556	0.999801	standard
6.79064	0.0860786	standard
6.79204	0.0878483	standard
6.79866	0.129947	standard
6.80007	0.131295	standard
6.82957	0.203492	standard
6.8376	0.134557	standard
6.86874	0.213071	standard
6.87013	0.210422	standard
3.49006	0.66329	standard
3.78078	1.0	standard
3.79556	0.999489	standard
6.79111	0.0876264	standard
6.79246	0.088911	standard
6.79846	0.129484	standard
6.79967	0.130537	standard
6.82982	0.1997	standard
6.83715	0.136981	standard
6.86876	0.210841	standard
6.87011	0.208866	standard
3.49006	0.66403	standard
3.78078	1.0	standard
3.79556	0.997373	standard
6.79189	0.0916177	standard
6.79296	0.0923893	standard
6.79802	0.123082	standard
6.79922	0.122564	standard
6.83026	0.195569	standard
6.83651	0.142	standard
6.86884	0.20706	standard
6.87004	0.207048	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Homoveratric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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