4-Methylsalicylic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01297
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
	Note 1	None

Sample description:

Compound	Type	Concentration
4-methylsalicylic acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	17	16	15
12	2.309	-14.9	-14.9	0	0	0
13	0	2.31	-14.9	0	0	0
14	0	0	2.31	0	0	0
17	0	0	0	6.763	0	1.746
16	0	0	0	0	7.686	7.952
15	0	0	0	0	0	6.789

Spectra

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

PPM	Amplitude	Peak Type
2.30955	1.0	standard
6.76119	0.196162	standard
6.76407	0.23095	standard
6.77934	0.123793	standard
6.7822	0.101401	standard
6.79514	0.115806	standard
6.79806	0.102631	standard
7.67796	0.16901	standard
7.69382	0.16901	standard
2.30955	1.0	standard
6.70048	0.162828	standard
6.74696	0.243271	standard
6.77794	0.237005	standard
6.85981	0.176489	standard
7.59319	0.185689	standard
7.68401	0.0387261	standard
7.80006	0.119363	standard
2.30955	1.0	standard
6.7507	0.267294	standard
6.83844	0.159572	standard
7.62157	0.172387	standard
7.71466	0.0361371	standard
7.75971	0.127425	standard
2.30955	1.0	standard
6.75214	0.308115	standard
6.82688	0.150084	standard
7.63661	0.163258	standard
7.74044	0.13002	standard
2.30955	1.0	standard
6.75335	0.334051	standard
6.82292	0.146741	standard
7.64175	0.158959	standard
7.7341	0.129906	standard
2.30955	1.0	standard
6.7552	0.358223	standard
6.81963	0.143844	standard
7.64594	0.155031	standard
7.72904	0.12938	standard
2.30955	1.0	standard
6.76566	0.413243	standard
6.80463	0.128492	standard
6.81181	0.10385	standard
7.66721	0.159319	standard
7.70525	0.148326	standard
2.30955	1.0	standard
6.76496	0.264428	standard
6.77276	0.169367	standard
6.79938	0.121657	standard
6.80431	0.102575	standard
7.67295	0.169913	standard
7.69903	0.163821	standard
2.30955	1.0	standard
6.76085	0.19257	standard
6.7644	0.239174	standard
6.77692	0.13327	standard
6.79676	0.117788	standard
6.80044	0.102255	standard
7.67603	0.169447	standard
7.69576	0.167678	standard
2.30955	1.0	standard
6.76119	0.196137	standard
6.76407	0.230922	standard
6.77934	0.123775	standard
6.7822	0.101386	standard
6.79514	0.115792	standard
6.79806	0.102616	standard
7.67796	0.169024	standard
7.69377	0.169128	standard
2.30955	1.0	standard
6.76137	0.197315	standard
6.76385	0.225777	standard
6.78081	0.118337	standard
6.78335	0.101034	standard
6.79412	0.114804	standard
6.79654	0.103352	standard
7.67925	0.169064	standard
7.69243	0.169064	standard
2.30955	1.0	standard
6.76157	0.2	standard
6.76366	0.223599	standard
6.782	0.116563	standard
6.78409	0.103057	standard
6.79331	0.11384	standard
6.79541	0.103558	standard
7.68019	0.169248	standard
7.69149	0.169248	standard
2.30955	1.0	standard
6.76166	0.201874	standard
6.76356	0.223465	standard
6.78249	0.116102	standard
6.7844	0.104008	standard
6.79299	0.112622	standard
6.79504	0.102602	standard
7.68054	0.16902	standard
7.6911	0.169253	standard
2.30955	1.0	standard
6.76168	0.200658	standard
6.76352	0.22108	standard
6.78288	0.114703	standard
6.78473	0.103449	standard
6.7928	0.113015	standard
6.79465	0.103663	standard
7.68089	0.169252	standard
7.6908	0.169252	standard
2.30955	1.0	standard
6.7618	0.202066	standard
6.76344	0.219695	standard
6.78346	0.112837	standard
6.78517	0.103088	standard
6.79228	0.11181	standard
6.79399	0.103065	standard
7.68138	0.169254	standard
7.6902	0.169254	standard
2.30955	1.0	standard
6.76178	0.200188	standard
6.7634	0.217642	standard
6.78375	0.112302	standard
6.78538	0.103263	standard
6.79208	0.111537	standard
6.79371	0.103104	standard
7.68168	0.169276	standard
7.69001	0.169276	standard
2.30955	1.0	standard
6.76188	0.203076	standard
6.76335	0.218691	standard
6.78406	0.113868	standard
6.78546	0.105765	standard
6.79199	0.113256	standard
6.79339	0.105613	standard
7.68188	0.169265	standard
7.68981	0.169265	standard
2.30955	1.0	standard
6.76196	0.203263	standard
6.76331	0.217862	standard
6.78444	0.112043	standard
6.78579	0.104741	standard
6.79168	0.111756	standard
6.79303	0.104436	standard
7.68217	0.169249	standard
7.68941	0.169249	standard
2.30955	1.0	standard
6.76203	0.201956	standard
6.76323	0.214093	standard
6.78513	0.112552	standard
6.7862	0.106922	standard
6.79116	0.109937	standard
6.79236	0.103743	standard
7.68277	0.169227	standard
7.68892	0.169227	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Methylsalicylic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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