3-Methylsalicylaldehyde

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01530
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
	Note 1	15?16

Sample description:

Compound	Type	Concentration
3-Methylsalicylaldehyde	Solute	100mM
CDCl3	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	15	14	16	17
11	2.275	-14.9	-14.9	0.614	0	0	0
12	0	2.275	-14.9	0.614	0	0	0
13	0	0	2.275	0.614	0	0	0
15	0	0	0	7.395	7.531	1.394	0
14	0	0	0	0	6.931	7.531	0
16	0	0	0	0	0	7.403	0.532
17	0	0	0	0	0	0	9.879

Spectra

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

PPM	Amplitude	Peak Type
2.27461	1.00001	standard
6.91616	0.10847	standard
6.93123	0.222464	standard
6.94631	0.117829	standard
7.38862	0.118709	standard
7.38934	0.116472	standard
7.39422	0.146295	standard
7.39629	0.0900191	standard
7.40375	0.114325	standard
7.40917	0.134404	standard
9.87926	0.352352	standard
-0.994301	1.125e-06	standard
2.2746	1.0	standard
6.71329	0.0469503	standard
6.8584	0.0559491	standard
6.93295	0.0847583	standard
7.07709	0.199091	standard
7.32573	0.356438	standard
7.48101	0.111994	standard
7.53803	0.0926071	standard
9.87925	0.349088	standard
2.27467	1.0	standard
6.7915	0.0610005	standard
6.90077	0.0832452	standard
6.92936	0.0971142	standard
7.03835	0.169343	standard
7.34623	0.336582	standard
7.46318	0.15102	standard
9.87928	0.348898	standard
2.2747	1.00001	standard
6.82888	0.0693031	standard
6.91435	0.0995576	standard
6.92995	0.107772	standard
7.01533	0.151332	standard
7.35791	0.32329	standard
7.4495	0.195462	standard
9.87927	0.348241	standard
2.2747	1.00001	standard
6.84101	0.0729231	standard
6.91817	0.106467	standard
6.93	0.112459	standard
7.00708	0.145856	standard
7.36203	0.317831	standard
7.44391	0.2138	standard
9.87928	0.348066	standard
2.27471	1.00001	standard
6.85061	0.0757279	standard
6.92089	0.112275	standard
6.93007	0.117191	standard
7.00029	0.141662	standard
7.36541	0.313707	standard
7.4393	0.225214	standard
9.87928	0.348586	standard
2.27473	1.0	standard
6.89235	0.091962	standard
6.92998	0.17864	standard
6.96753	0.126231	standard
7.38197	0.258904	standard
7.41905	0.237944	standard
9.87929	0.35167	standard
2.27473	1.0	standard
6.90574	0.100097	standard
6.9308	0.208894	standard
6.95586	0.123347	standard
7.38835	0.19985	standard
7.41299	0.187086	standard
9.87927	0.355161	standard
2.27458	1.0001	standard
6.91229	0.104688	standard
6.9311	0.219592	standard
6.94988	0.12202	standard
7.38786	0.133523	standard
7.39208	0.165244	standard
7.40597	0.118716	standard
7.40701	0.120528	standard
7.41059	0.146484	standard
9.87927	0.359661	standard
2.27462	1.0	standard
2.27479	0.99988	standard
6.91616	0.108603	standard
6.93123	0.221937	standard
6.94631	0.117819	standard
7.38862	0.119086	standard
7.38933	0.116662	standard
7.39421	0.146759	standard
7.39629	0.0901228	standard
7.40376	0.114037	standard
7.40917	0.134749	standard
9.87926	0.352853	standard
2.27462	0.999952	standard
2.27485	1.00001	standard
6.91874	0.111067	standard
6.93128	0.225649	standard
6.94383	0.116574	standard
7.38973	0.114609	standard
7.39562	0.142348	standard
7.39753	0.0978691	standard
7.40229	0.114763	standard
7.4081	0.13199	standard
7.40988	0.08745	standard
9.87927	0.356611	standard
2.27482	1.00002	standard
6.92062	0.11251	standard
6.93135	0.226448	standard
6.94214	0.115452	standard
7.39047	0.111516	standard
7.39673	0.137009	standard
7.39891	0.126715	standard
7.4003	0.111234	standard
7.40122	0.116492	standard
7.40742	0.124866	standard
7.40878	0.0906422	standard
9.87929	0.355226	standard
2.27466	1.00008	standard
2.2748	1.00007	standard
6.92131	0.112762	standard
6.93138	0.225274	standard
6.94145	0.114876	standard
7.39089	0.109136	standard
7.39715	0.137107	standard
7.39898	0.146261	standard
7.40081	0.120703	standard
7.40702	0.124441	standard
7.40843	0.0908166	standard
9.8793	0.355037	standard
2.27456	1.00025	standard
2.2749	0.999761	standard
6.92201	0.116693	standard
6.93138	0.231675	standard
6.94075	0.118041	standard
7.39111	0.112252	standard
7.39759	0.148548	standard
7.39902	0.163614	standard
7.40044	0.130079	standard
7.40672	0.129943	standard
7.40803	0.0933331	standard
9.87927	0.362265	standard
2.27455	1.00014	standard
2.27481	1.00007	standard
6.923	0.116552	standard
6.93138	0.229485	standard
6.93976	0.11664	standard
7.39151	0.112211	standard
7.39815	0.176377	standard
7.39922	0.184453	standard
7.4063	0.126406	standard
7.40743	0.0961671	standard
9.87925	0.358258	standard
2.27473	1.0	standard
6.9235	0.110616	standard
6.93143	0.220769	standard
6.93937	0.111106	standard
7.39172	0.104111	standard
7.3984	0.185773	standard
7.39955	0.19001	standard
7.40607	0.120091	standard
7.40731	0.092501	standard
9.87925	0.333473	standard
2.27468	1.0008	standard
2.27479	1.0008	standard
6.92389	0.113744	standard
6.93143	0.226592	standard
6.93897	0.113557	standard
7.39194	0.106938	standard
7.39862	0.201206	standard
7.39947	0.195461	standard
7.40602	0.116094	standard
7.40689	0.0928773	standard
9.8793	0.361174	standard
2.27458	1.00291	standard
2.27489	1.00294	standard
6.92459	0.11933	standard
6.93143	0.236794	standard
6.93827	0.118813	standard
7.39222	0.111497	standard
7.3988	0.227076	standard
7.40561	0.126949	standard
7.40655	0.0986605	standard
9.8793	0.363975	standard
2.27457	1.00251	standard
2.27479	1.00261	standard
6.92568	0.118394	standard
6.93143	0.234823	standard
6.93718	0.118301	standard
7.39271	0.109292	standard
7.39909	0.196378	standard
7.40016	0.113473	standard
7.40513	0.120456	standard
7.40599	0.0995357	standard
9.87925	0.369014	standard

View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methylsalicylaldehyde

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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