3-Ethyl-6-methyl-2-pyridinol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01832
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H11NO/c1-3-7-5-4-6(2)9-8(7)10/h4-5H,3H2,1-2H3,(H,9,10)
	Note 1	19?20

Sample description:

Compound	Type	Concentration
3-Ethyl-6-methyl-2-pyridinol	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14	15	16	17	18	19	20
11	1.114	-14.0	-14.0	0	0	0	7.985	7.985	0	0
12	0	1.114	-14.0	0	0	0	7.985	7.985	0	0
13	0	0	1.114	0	0	0	7.985	7.985	0	0
14	0	0	0	2.293	-14.0	-14.0	0	0	0	0
15	0	0	0	0	2.293	-14.0	0	0	0	0
16	0	0	0	0	0	2.293	0	0	0	0
17	0	0	0	0	0	0	2.449	-14.0	0	0
18	0	0	0	0	0	0	0	2.449	0	0
19	0	0	0	0	0	0	0	0	6.339	7.576
20	0	0	0	0	0	0	0	0	0	7.486

Spectra

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

PPM	Amplitude	Peak Type
1.10094	0.257728	standard
1.11425	0.506083	standard
1.12754	0.258357	standard
2.29288	1.0	standard
2.42898	0.0881866	standard
2.44228	0.253389	standard
2.45561	0.256059	standard
2.46893	0.0881447	standard
6.33235	0.169602	standard
6.34494	0.169568	standard
7.47994	0.169435	standard
7.49262	0.169392	standard
0.907233	0.132597	standard
1.10787	0.37305	standard
1.29337	0.25315	standard
2.20049	0.147929	standard
2.2931	1.0	standard
2.55999	0.161394	standard
2.74597	0.042071	standard
2.7847	0.0383531	standard
6.23631	0.13804	standard
6.42564	0.189393	standard
7.39934	0.189518	standard
7.58866	0.138184	standard
0.976968	0.165487	standard
1.10905	0.418811	standard
1.23903	0.25406	standard
2.29271	1.0	standard
2.38725	0.242307	standard
2.52109	0.185545	standard
2.65149	0.0513811	standard
6.27219	0.146606	standard
6.39837	0.181286	standard
7.4266	0.180929	standard
7.55279	0.146863	standard
1.01168	0.182555	standard
1.11087	0.435625	standard
1.20974	0.250371	standard
2.29321	1.0	standard
2.4029	0.231421	standard
2.5026	0.196293	standard
2.60284	0.058308	standard
6.28943	0.147439	standard
6.3841	0.172284	standard
7.44087	0.172361	standard
7.53554	0.147269	standard
1.02324	0.19781	standard
1.11152	0.462762	standard
1.19963	0.261478	standard
2.29294	1.00001	standard
2.40797	0.242379	standard
2.49641	0.210397	standard
2.58553	0.0639945	standard
6.29508	0.1552	standard
6.37924	0.178442	standard
7.44573	0.178442	standard
7.52979	0.155076	standard
1.03246	0.206785	standard
1.11201	0.473532	standard
1.19146	0.26514	standard
2.2929	1.0	standard
2.32914	0.156717	standard
2.41191	0.246317	standard
2.49156	0.217473	standard
2.57163	0.0671953	standard
6.29964	0.157969	standard
6.37527	0.17804	standard
7.4496	0.17877	standard
7.52533	0.157954	standard
1.07385	0.23828	standard
1.11374	0.499568	standard
1.15357	0.266411	standard
2.29288	1.0	standard
2.38991	0.096068	standard
2.42975	0.255173	standard
2.46966	0.242355	standard
2.50956	0.0793282	standard
6.31946	0.16703	standard
6.35733	0.171793	standard
7.46764	0.17195	standard
7.50551	0.16667	standard
1.08747	0.249371	standard
1.11407	0.503179	standard
1.14062	0.264156	standard
2.29288	1.0	standard
2.40935	0.0929972	standard
2.43594	0.253793	standard
2.46254	0.248603	standard
2.48914	0.0848962	standard
6.32591	0.168941	standard
6.35118	0.169665	standard
7.47379	0.16968	standard
7.49897	0.168601	standard
1.09423	0.255131	standard
1.11419	0.505748	standard
1.13408	0.258858	standard
2.29288	1.0	standard
2.41917	0.0900818	standard
2.4391	0.252324	standard
2.45905	0.255148	standard
2.47898	0.0859071	standard
6.32918	0.169563	standard
6.34811	0.169589	standard
7.47686	0.169535	standard
7.4958	0.169559	standard
1.09829	0.256027	standard
1.11425	0.506397	standard
1.13019	0.259612	standard
2.29288	1.0	standard
2.42506	0.0881042	standard
2.44102	0.25138	standard
2.45699	0.257311	standard
2.47294	0.0880706	standard
6.33106	0.169631	standard
6.34623	0.169634	standard
7.47875	0.169664	standard
7.49381	0.169316	standard
1.10094	0.257825	standard
1.11425	0.505937	standard
1.12754	0.258504	standard
2.29288	1.0	standard
2.42898	0.0882356	standard
2.44228	0.253414	standard
2.45561	0.25594	standard
2.46893	0.0881926	standard
6.33235	0.169676	standard
6.34494	0.169272	standard
7.47994	0.169379	standard
7.49262	0.169568	standard
1.10285	0.258107	standard
1.1143	0.506788	standard
1.12565	0.258302	standard
2.29288	1.0	standard
2.4318	0.0883584	standard
2.4432	0.253697	standard
2.4546	0.256031	standard
2.466	0.088348	standard
6.33324	0.169608	standard
6.34405	0.169613	standard
7.48083	0.169626	standard
7.49163	0.169616	standard
1.10364	0.257851	standard
1.1143	0.506958	standard
1.12488	0.258754	standard
2.29288	1.0	standard
2.43294	0.0880307	standard
2.44358	0.255425	standard
2.45424	0.255113	standard
2.46486	0.0880138	standard
6.33364	0.169145	standard
6.34375	0.169665	standard
7.48122	0.169338	standard
7.49133	0.169667	standard
1.10431	0.258479	standard
1.1143	0.507208	standard
1.12426	0.258092	standard
2.29288	1.0	standard
2.43398	0.088346	standard
2.44393	0.254973	standard
2.45389	0.255344	standard
2.46387	0.0879037	standard
6.33394	0.169594	standard
6.34345	0.169313	standard
7.48152	0.169197	standard
7.49094	0.169361	standard
1.1054	0.258158	standard
1.1143	0.507284	standard
1.12315	0.258757	standard
2.29288	1.0	standard
2.43557	0.0883016	standard
2.44447	0.254619	standard
2.4533	0.255083	standard
2.46224	0.0882588	standard
6.33453	0.169477	standard
6.34286	0.169426	standard
7.48202	0.169772	standard
7.49044	0.169184	standard
1.1059	0.258429	standard
1.1143	0.506873	standard
1.12268	0.257848	standard
2.29288	1.0	standard
2.43626	0.0882382	standard
2.44467	0.254938	standard
2.4531	0.255191	standard
2.46149	0.0884316	standard
6.33473	0.169519	standard
6.34266	0.169421	standard
7.48221	0.169451	standard
7.49024	0.169082	standard
1.1063	0.258265	standard
1.1143	0.506449	standard
1.12226	0.258358	standard
2.29288	1.0	standard
2.43691	0.0884076	standard
2.44487	0.255013	standard
2.45289	0.255217	standard
2.46085	0.0881865	standard
6.33493	0.169555	standard
6.34246	0.169603	standard
7.48241	0.169527	standard
7.49005	0.169317	standard
1.10813	0.257962	standard
1.1143	0.505768	standard
1.12042	0.258203	standard
2.29288	1.0	standard
2.43968	0.0884176	standard
2.44583	0.255286	standard
2.45194	0.254821	standard
2.45807	0.0880846	standard
6.33582	0.169612	standard
6.34157	0.169323	standard
7.48331	0.169654	standard
7.48915	0.169103	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Ethyl-6-methyl-2-pyridinol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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