Ethyl-acetoacetate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01497
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
	Note 1	None

Sample description:

Compound	Type	Concentration
Ethyl acetoacetate	Solute	100mM
CDCl3	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	16	17	18	19	13	14	15
10	1.29	-12.5	-12.5	7.227	7.227	0	0	0	0	0
11	0	1.29	-12.5	7.227	7.227	0	0	0	0	0
12	0	0	1.29	7.227	7.227	0	0	0	0	0
16	0	0	0	4.209	-12.4	0	0	0	0	0
17	0	0	0	0	4.209	0	0	0	0	0
18	0	0	0	0	0	3.457	-12.4	0	0	0
19	0	0	0	0	0	0	3.457	0	0	0
13	0	0	0	0	0	0	0	2.281	-14.9	-14.9
14	0	0	0	0	0	0	0	0	2.281	-14.9
15	0	0	0	0	0	0	0	0	0	2.281

Spectra

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

PPM	Amplitude	Peak Type
1.27543	0.429252	standard
1.28986	0.862009	standard
1.30432	0.432496	standard
2.28078	1.0	standard
3.45713	0.667339	standard
4.18749	0.144376	standard
4.20195	0.431726	standard
4.2164	0.426112	standard
4.23083	0.144379	standard
1.10466	0.247372	standard
1.28175	0.560943	standard
1.2884	0.586632	standard
1.46397	0.328185	standard
2.28078	1.0	standard
3.45713	0.667377	standard
3.93993	0.105181	standard
3.95477	0.104092	standard
4.1221	0.300348	standard
4.13765	0.205564	standard
4.30329	0.259849	standard
4.47971	0.071623	standard
4.49582	0.0706471	standard
1.16729	0.297842	standard
1.28767	0.693617	standard
1.4076	0.359194	standard
2.28078	1.0	standard
3.45713	0.666562	standard
4.02974	0.110877	standard
4.03507	0.110588	standard
4.15072	0.331841	standard
4.27127	0.312002	standard
4.39037	0.0854541	standard
4.39621	0.0850797	standard
1.19833	0.333691	standard
1.28854	0.75937	standard
1.37869	0.380579	standard
2.28078	1.0	standard
3.45713	0.666404	standard
4.07577	0.123287	standard
4.16528	0.359435	standard
4.25561	0.341656	standard
4.34653	0.101402	standard
1.20855	0.349707	standard
1.28882	0.778869	standard
1.36899	0.388936	standard
2.28078	1.0	standard
3.45713	0.664439	standard
4.09038	0.126963	standard
4.17014	0.365679	standard
4.25042	0.355594	standard
4.33114	0.106509	standard
1.21678	0.360755	standard
1.28903	0.795272	standard
1.36123	0.396747	standard
2.28078	1.0	standard
3.45713	0.66784	standard
4.10209	0.130495	standard
4.17397	0.375717	standard
4.24623	0.366897	standard
4.3188	0.112602	standard
1.25353	0.414325	standard
1.28968	0.846141	standard
1.32581	0.422871	standard
2.28078	1.0	standard
3.45713	0.666414	standard
4.15526	0.137896	standard
4.19136	0.412524	standard
4.22751	0.417046	standard
4.26367	0.137899	standard
1.26571	0.426986	standard
1.28981	0.858355	standard
1.31391	0.426985	standard
2.28078	1.0	standard
3.45713	0.66667	standard
4.17311	0.142328	standard
4.19721	0.423583	standard
4.22131	0.425339	standard
4.24542	0.14233	standard
1.27176	0.430977	standard
1.28986	0.863662	standard
1.30794	0.426047	standard
2.28078	1.0	standard
3.45713	0.666663	standard
4.18209	0.142813	standard
4.20015	0.425761	standard
4.21824	0.429706	standard
4.23629	0.144656	standard
1.27543	0.428719	standard
1.28986	0.860934	standard
1.30432	0.432256	standard
2.28078	1.0	standard
3.45713	0.665778	standard
4.18749	0.144197	standard
4.20195	0.431195	standard
4.21639	0.428375	standard
4.23083	0.144199	standard
1.27783	0.431558	standard
1.28986	0.858653	standard
1.30194	0.431547	standard
2.28078	1.0	standard
3.45713	0.666903	standard
4.19106	0.143812	standard
4.20314	0.430273	standard
4.21518	0.430274	standard
4.22721	0.145335	standard
1.27957	0.430318	standard
1.28991	0.867644	standard
1.3002	0.430332	standard
2.28078	1.0	standard
3.45713	0.666664	standard
4.19364	0.143216	standard
4.20401	0.434131	standard
4.21432	0.434132	standard
4.22464	0.145316	standard
1.28027	0.429787	standard
1.28991	0.867882	standard
1.29953	0.434871	standard
2.28078	1.0	standard
3.45713	0.667117	standard
4.19468	0.145354	standard
4.20432	0.430576	standard
4.21395	0.42809	standard
4.22359	0.142937	standard
1.28086	0.429499	standard
1.28991	0.866632	standard
1.29894	0.435283	standard
2.28078	1.0	standard
3.45713	0.667354	standard
4.19557	0.145492	standard
4.20461	0.430495	standard
4.21366	0.427373	standard
4.2227	0.142722	standard
1.28188	0.434748	standard
1.28991	0.868282	standard
1.29794	0.435067	standard
2.28078	1.0	standard
3.45713	0.667322	standard
4.19706	0.145417	standard
4.20511	0.42922	standard
4.21313	0.433817	standard
4.22116	0.14542	standard
1.28227	0.4348	standard
1.28991	0.867767	standard
1.29753	0.426314	standard
2.28078	1.0	standard
3.45713	0.666184	standard
4.19776	0.145344	standard
4.20532	0.424291	standard
4.21293	0.433381	standard
4.22057	0.145328	standard
1.28267	0.434791	standard
1.28991	0.867738	standard
1.29715	0.434676	standard
2.28078	1.0	standard
3.45713	0.666629	standard
4.1983	0.14094	standard
4.20549	0.43418	standard
4.21273	0.43395	standard
4.21997	0.145327	standard
1.28334	0.424076	standard
1.28991	0.867751	standard
1.29646	0.43481	standard
2.28078	1.0	standard
3.45713	0.666823	standard
4.19924	0.14532	standard
4.20586	0.420954	standard
4.21244	0.434181	standard
4.21898	0.145337	standard
1.28436	0.434353	standard
1.28991	0.868226	standard
1.29547	0.435057	standard
2.28078	1.0	standard
3.45713	0.667333	standard
4.20078	0.137928	standard
4.20639	0.43437	standard
4.21194	0.434438	standard
4.21749	0.145418	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Ethyl-acetoacetate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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