Acetovanillone

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02786
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
	Note 1	13,14,15?16,17,18

Sample description:

Compound	Type	Concentration
acetovanillone	Solute	Saturated1
DMSO	Solvent	100%
TMS	Reference	0.01%

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Spin System Matrix

	13	14	15	21	20	19	16	17	18
13	2.493	-14.9	-14.9	0	0	0	0	0	0
14	0	2.493	-14.9	0	0	0	0	0	0
15	0	0	2.493	0	0	0	0	0	0
21	0	0	0	7.443	0	1.996	0	0	0
20	0	0	0	0	6.867	8.209	0	0	0
19	0	0	0	0	0	7.508	0	0	0
16	0	0	0	0	0	0	3.828	-11.5	-11.5
17	0	0	0	0	0	0	0	3.828	-11.5
18	0	0	0	0	0	0	0	0	3.828

Spectra

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

PPM	Amplitude	Peak Type
2.49344	1.0	standard
3.82839	0.999648	standard
6.85863	0.168038	standard
6.87509	0.169118	standard
7.44096	0.193683	standard
7.44461	0.208033	standard
7.49795	0.107818	standard
7.50155	0.100525	standard
7.51429	0.105866	standard
7.51802	0.098846	standard
2.49344	0.999222	standard
3.82839	1.0	standard
6.74501	0.0903091	standard
6.9579	0.170012	standard
7.43142	0.45069	standard
7.606	0.095681	standard
7.64731	0.0654601	standard
2.49344	1.0	standard
3.82839	0.999796	standard
6.79453	0.106936	standard
6.92551	0.159992	standard
7.44551	0.45915	standard
7.5695	0.102211	standard
7.59846	0.073448	standard
2.49344	1.0	standard
3.82839	0.999876	standard
6.81394	0.130226	standard
6.9119	0.176962	standard
7.4522	0.429517	standard
7.55259	0.104385	standard
7.57468	0.0785431	standard
2.49344	0.999378	standard
3.82839	1.0	standard
6.8198	0.137877	standard
6.9077	0.180993	standard
7.45326	0.375623	standard
7.5472	0.104953	standard
7.56685	0.0803174	standard
2.49344	1.0	standard
3.82839	0.999509	standard
6.82446	0.143929	standard
6.90423	0.182838	standard
7.45163	0.318338	standard
7.5429	0.105272	standard
7.56079	0.0815032	standard
2.49344	0.999297	standard
3.82839	1.0	standard
6.84589	0.159267	standard
6.88669	0.17818	standard
7.43814	0.182324	standard
7.44709	0.226327	standard
7.48376	0.127952	standard
7.49277	0.0983882	standard
7.52458	0.105999	standard
7.53367	0.0903462	standard
2.49344	0.99959	standard
3.82839	1.0	standard
6.85303	0.164799	standard
6.88029	0.17281	standard
7.43971	0.188329	standard
7.44572	0.215503	standard
7.49157	0.11507	standard
7.49759	0.0989652	standard
7.51885	0.106998	standard
7.52488	0.0957877	standard
2.49344	1.0	standard
3.82839	0.999704	standard
6.85655	0.167085	standard
6.87702	0.169702	standard
7.44053	0.192307	standard
7.44502	0.211554	standard
7.49549	0.109914	standard
7.50011	0.0990966	standard
7.51602	0.107027	standard
7.52052	0.0979326	standard
2.49344	0.999974	standard
3.82839	1.0	standard
6.85863	0.168205	standard
6.87509	0.169351	standard
7.44096	0.193803	standard
7.44461	0.207822	standard
7.49795	0.107671	standard
7.50155	0.100121	standard
7.51429	0.10586	standard
7.51802	0.098853	standard
2.49344	1.0	standard
3.82839	0.99974	standard
6.86002	0.168571	standard
6.8737	0.168754	standard
7.44132	0.197296	standard
7.44428	0.207144	standard
7.49962	0.10644	standard
7.50258	0.10157	standard
7.51319	0.105399	standard
7.51627	0.100182	standard
2.49344	1.0	standard
3.82839	0.999858	standard
6.86101	0.168483	standard
6.87281	0.168544	standard
7.44148	0.196658	standard
7.4441	0.203839	standard
7.50068	0.104342	standard
7.50331	0.101414	standard
7.51249	0.105767	standard
7.51499	0.102098	standard
2.49344	0.99988	standard
3.82839	1.0	standard
6.86141	0.168704	standard
6.87241	0.168751	standard
7.44157	0.197585	standard
7.44401	0.203675	standard
7.50117	0.104328	standard
7.50362	0.101904	standard
7.51219	0.106019	standard
7.5145	0.102322	standard
2.49344	1.0	standard
3.82839	0.999577	standard
6.8618	0.168565	standard
6.87202	0.168728	standard
7.44167	0.198668	standard
7.44391	0.203766	standard
7.50156	0.103098	standard
7.50393	0.101396	standard
7.51187	0.104734	standard
7.51413	0.101595	standard
2.49344	1.0	standard
3.82839	0.999533	standard
6.8624	0.168865	standard
6.87152	0.16893	standard
7.44185	0.200319	standard
7.44382	0.20397	standard
7.50224	0.102902	standard
7.50434	0.101897	standard
7.51136	0.10369	standard
7.51345	0.101195	standard
2.49344	0.999537	standard
3.82839	1.0	standard
6.8626	0.168721	standard
6.87122	0.168876	standard
7.44185	0.200148	standard
7.44373	0.202887	standard
7.50254	0.102354	standard
7.50455	0.102104	standard
7.51127	0.104539	standard
7.51315	0.102347	standard
2.49344	0.999712	standard
3.82839	1.0	standard
6.8628	0.168956	standard
6.87102	0.16875	standard
7.44194	0.200297	standard
7.44374	0.202633	standard
7.50284	0.103505	standard
7.50464	0.103231	standard
7.51106	0.10436	standard
7.51286	0.102192	standard
2.49344	1.0	standard
3.82839	0.999632	standard
6.86319	0.1687	standard
6.87063	0.168553	standard
7.44203	0.201131	standard
7.44364	0.202719	standard
7.50333	0.10379	standard
7.50494	0.103936	standard
7.51076	0.10436	standard
7.51237	0.102695	standard
2.49344	1.0	standard
3.82839	0.999317	standard
6.86379	0.16893	standard
6.87013	0.16876	standard
7.44211	0.198696	standard
7.44356	0.199378	standard
7.50402	0.103719	standard
7.50535	0.104382	standard
7.51024	0.103015	standard
7.5117	0.101567	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Acetovanillone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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