(2-Butyl-1H-imidazol-4-yl)methanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.21506
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)
	Note 1	22,23 missing(saturated?)

Sample description:

Compound	Type	Concentration
(2-Butyl-1H-imidazol-4-yl)methanol	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

	12	13	14	15	16	17	18	19	20	21	22	23
12	0.886	-14.0	-14.0	7.832	7.832	0	0	0	0	0	0	0
13	0	0.886	-14.0	7.832	7.832	0	0	0	0	0	0	0
14	0	0	0.886	7.832	7.832	0	0	0	0	0	0	0
15	0	0	0	1.31	-14.0	8.924	8.924	0	0	0	0	0
16	0	0	0	0	1.31	8.924	8.924	0	0	0	0	0
17	0	0	0	0	0	1.695	-14.0	7.799	7.799	0	0	0
18	0	0	0	0	0	0	1.695	7.799	7.799	0	0	0
19	0	0	0	0	0	0	0	2.838	-14.0	0	0	0
20	0	0	0	0	0	0	0	0	2.838	0	0	0
21	0	0	0	0	0	0	0	0	0	7.125	0	0
22	0	0	0	0	0	0	0	0	0	0	4.687	12.55
23	0	0	0	0	0	0	0	0	0	0	0	4.694

Spectra

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

PPM	Amplitude	Peak Type
0.872942	0.404744	standard
0.885994	0.833137	standard
0.899008	0.44047	standard
1.2757	0.0403866	standard
1.2893	0.143476	standard
1.30342	0.273515	standard
1.31687	0.275499	standard
1.33108	0.146946	standard
1.34445	0.0394308	standard
1.66721	0.0801263	standard
1.68099	0.226535	standard
1.695	0.341852	standard
1.70875	0.215036	standard
1.72285	0.0698388	standard
2.82493	0.288079	standard
2.8379	0.565336	standard
2.8509	0.288405	standard
4.66905	0.0202641	standard
4.69041	1.0	standard
4.71178	0.0202641	standard
7.12494	0.557847	standard
0.572248	0.0254761	standard
0.680956	0.0747361	standard
0.886735	0.622307	standard
1.02672	0.384341	standard
1.24091	0.244121	standard
1.37898	0.219444	standard
1.46096	0.198955	standard
1.52335	0.232799	standard
1.67401	0.23491	standard
1.87456	0.120959	standard
2.03485	0.0382801	standard
2.15239	0.0210971	standard
2.67292	0.213573	standard
2.839	0.349371	standard
3.0281	0.102442	standard
4.69041	1.0	standard
7.12494	0.499998	standard
0.752469	0.109853	standard
0.794227	0.118701	standard
0.88542	0.533105	standard
0.979368	0.347167	standard
1.11495	0.10223	standard
1.14637	0.11204	standard
1.17471	0.103001	standard
1.25021	0.176748	standard
1.38453	0.167142	standard
1.49205	0.151503	standard
1.56444	0.205727	standard
1.69001	0.207542	standard
1.81679	0.125568	standard
1.96274	0.0331312	standard
2.19246	0.00291813	standard
2.39232	0.00284212	standard
2.72048	0.23557	standard
2.83933	0.367671	standard
2.9675	0.136519	standard
4.69041	1.0	standard
7.12494	0.500123	standard
0.787046	0.139016	standard
0.884994	0.532492	standard
0.964728	0.370118	standard
1.07559	0.0677061	standard
1.1629	0.102759	standard
1.19717	0.076701	standard
1.26342	0.164751	standard
1.29175	0.109533	standard
1.3704	0.162842	standard
1.45399	0.115325	standard
1.50599	0.0890792	standard
1.5291	0.0893001	standard
1.59757	0.196627	standard
1.69209	0.225538	standard
1.7899	0.130889	standard
1.89797	0.0360051	standard
2.74734	0.252861	standard
2.83969	0.403865	standard
2.93536	0.169743	standard
4.69041	1.0	standard
7.12494	0.500251	standard
0.797909	0.153477	standard
0.884837	0.540868	standard
0.958393	0.371651	standard
1.09719	0.059016	standard
1.17808	0.106589	standard
1.20466	0.0704611	standard
1.26816	0.165213	standard
1.29297	0.11313	standard
1.36432	0.163714	standard
1.43981	0.113145	standard
1.52441	0.102976	standard
1.60821	0.199636	standard
1.69284	0.230594	standard
1.78064	0.133495	standard
1.87625	0.0379312	standard
2.75656	0.260321	standard
2.8398	0.423393	standard
2.9246	0.183981	standard
4.69041	1.0	standard
7.12494	0.500325	standard
0.806616	0.167603	standard
0.884714	0.550457	standard
0.952548	0.373343	standard
1.11553	0.053895	standard
1.19003	0.108957	standard
1.27206	0.16955	standard
1.29313	0.116792	standard
1.35928	0.166302	standard
1.42895	0.114315	standard
1.50506	0.048579	standard
1.54473	0.078354	standard
1.61623	0.202599	standard
1.69351	0.235785	standard
1.77305	0.136346	standard
1.85884	0.039112	standard
2.76415	0.265398	standard
2.83978	0.440459	standard
2.91605	0.196171	standard
4.69041	1.0	standard
7.12494	0.500406	standard
0.846095	0.264188	standard
0.884747	0.660172	standard
0.922851	0.393783	standard
1.2083	0.0404425	standard
1.24907	0.11705	standard
1.29084	0.211662	standard
1.33117	0.208899	standard
1.37256	0.12501	standard
1.41202	0.0376451	standard
1.61405	0.073321	standard
1.65458	0.212395	standard
1.69534	0.272181	standard
1.7373	0.17202	standard
1.77928	0.0522134	standard
2.7998	0.267564	standard
2.8385	0.498349	standard
2.87715	0.245159	standard
4.69041	1.0	standard
7.12494	0.502246	standard
0.859504	0.314728	standard
0.885429	0.718579	standard
0.911288	0.40336	standard
1.24168	0.0382419	standard
1.2693	0.125148	standard
1.29699	0.235097	standard
1.32407	0.230801	standard
1.35195	0.130463	standard
1.37857	0.0364098	standard
1.64022	0.0740853	standard
1.66754	0.21332	standard
1.69537	0.29104	standard
1.72301	0.184306	standard
1.7511	0.0574668	standard
2.81223	0.263267	standard
2.83812	0.509377	standard
2.864	0.257001	standard
4.69041	1.0	standard
7.12494	0.507269	standard
0.866231	0.348116	standard
0.885755	0.759623	standard
0.905224	0.41497	standard
1.25865	0.0383163	standard
1.27927	0.131687	standard
1.30013	0.249463	standard
1.32047	0.245855	standard
1.34155	0.135142	standard
1.36159	0.0369219	standard
1.65363	0.075787	standard
1.67418	0.216139	standard
1.6952	0.309522	standard
1.71582	0.193514	standard
1.73696	0.0613873	standard
2.81856	0.26847	standard
2.83799	0.524493	standard
2.85745	0.267438	standard
4.65889	0.0122604	standard
4.69041	1.0	standard
4.72194	0.0122604	standard
7.12494	0.518436	standard
0.870273	0.379252	standard
0.885912	0.801449	standard
0.901501	0.42937	standard
1.26886	0.0394101	standard
1.28523	0.13752	standard
1.3021	0.264148	standard
1.31827	0.260078	standard
1.33529	0.142651	standard
1.35134	0.0382536	standard
1.66174	0.0784313	standard
1.67823	0.221931	standard
1.69507	0.327329	standard
1.71157	0.205065	standard
1.72849	0.0660677	standard
2.82235	0.279529	standard
2.83792	0.547164	standard
2.8535	0.279012	standard
4.66493	0.0158902	standard
4.69041	1.0	standard
4.7159	0.0158902	standard
7.12494	0.540077	standard
0.872942	0.404932	standard
0.885994	0.833064	standard
0.899008	0.440531	standard
1.2757	0.0404068	standard
1.28929	0.143874	standard
1.30342	0.273127	standard
1.31687	0.275596	standard
1.33109	0.147202	standard
1.34445	0.0394488	standard
1.66721	0.0801637	standard
1.68098	0.226515	standard
1.695	0.341517	standard
1.70876	0.215228	standard
1.72285	0.0696449	standard
2.82493	0.288289	standard
2.8379	0.564702	standard
2.8509	0.288494	standard
4.66905	0.0202641	standard
4.69041	1.0	standard
4.71178	0.0202641	standard
7.12494	0.557845	standard
0.874835	0.447832	standard
0.886056	0.910365	standard
0.897223	0.475747	standard
1.2806	0.0437241	standard
1.2922	0.156586	standard
1.30434	0.300142	standard
1.31587	0.300412	standard
1.32806	0.160776	standard
1.33959	0.0434984	standard
1.67112	0.0862293	standard
1.68297	0.243273	standard
1.69495	0.37223	standard
1.70674	0.234254	standard
1.71883	0.0778297	standard
2.82676	0.31404	standard
2.83786	0.615279	standard
2.84902	0.313525	standard
4.67191	0.0266896	standard
4.69041	1.0	standard
4.70892	0.0266897	standard
7.12494	0.606336	standard
0.875623	0.491276	standard
0.886071	0.990102	standard
0.896457	0.517117	standard
1.28259	0.0466949	standard
1.29333	0.169218	standard
1.30473	0.325763	standard
1.31548	0.330104	standard
1.3269	0.173941	standard
1.3376	0.0472989	standard
1.67269	0.0934683	standard
1.68374	0.264909	standard
1.69492	0.406395	standard
1.70594	0.256433	standard
1.71723	0.084912	standard
2.82745	0.341618	standard
2.83786	0.669528	standard
2.84827	0.341475	standard
4.67309	0.0318079	standard
4.69041	1.0	standard
4.70774	0.0318079	standard
7.12494	0.659661	standard
0.876296	0.499988	standard
0.886077	1.00123	standard
0.895836	0.518726	standard
1.28427	0.0476267	standard
1.29439	0.172787	standard
1.30507	0.32913	standard
1.31514	0.334083	standard
1.32583	0.176349	standard
1.33592	0.0476649	standard
1.67407	0.0941691	standard
1.68443	0.266176	standard
1.6949	0.410072	standard
1.70528	0.259053	standard
1.7158	0.086526	standard
2.82815	0.34485	standard
2.83786	0.67553	standard
2.84758	0.344687	standard
4.67408	0.0349529	standard
4.69041	0.975847	standard
4.70675	0.0349529	standard
7.12494	0.6657	standard
0.877401	0.500381	standard
0.88612	1.00001	standard
0.894764	0.515467	standard
1.28715	0.0472387	standard
1.29615	0.171849	standard
1.30563	0.329187	standard
1.31457	0.332749	standard
1.3241	0.173639	standard
1.33304	0.0478807	standard
1.67635	0.0919715	standard
1.6856	0.261	standard
1.69491	0.410203	standard
1.7041	0.261249	standard
1.71342	0.0865266	standard
2.82921	0.342567	standard
2.83786	0.671283	standard
2.84652	0.342229	standard
4.67575	0.0407372	standard
4.68987	0.854803	standard
4.69096	0.854803	standard
4.70518	0.0406398	standard
7.12494	0.661468	standard
0.877874	0.503792	standard
0.886123	1.0	standard
0.894326	0.514795	standard
1.28834	0.0472037	standard
1.29684	0.171018	standard
1.30587	0.328991	standard
1.31434	0.333899	standard
1.32338	0.172491	standard
1.33185	0.0478278	standard
1.67732	0.0923118	standard
1.68609	0.263702	standard
1.6949	0.411323	standard
1.70363	0.259326	standard
1.71248	0.0878764	standard
2.82963	0.341958	standard
2.83786	0.670664	standard
2.84609	0.342187	standard
4.67645	0.043851	standard
4.68983	0.832055	standard
4.691	0.832054	standard
4.70448	0.0437506	standard
7.12494	0.661667	standard
0.87827	0.504175	standard
0.886123	1.0	standard
0.89393	0.514276	standard
1.28943	0.0460709	standard
1.2975	0.173497	standard
1.30607	0.331009	standard
1.31414	0.333783	standard
1.32269	0.173667	standard
1.33076	0.0478468	standard
1.67818	0.0916482	standard
1.68655	0.260637	standard
1.69489	0.411097	standard
1.7032	0.259567	standard
1.71159	0.088122	standard
2.83008	0.343484	standard
2.83786	0.671744	standard
2.84564	0.34334	standard
4.67704	0.0470761	standard
4.68965	0.779318	standard
4.69118	0.779318	standard
4.70379	0.0470761	standard
7.12494	0.662652	standard
0.880082	0.509426	standard
0.886173	1.00385	standard
0.89217	0.510919	standard
1.29418	0.0468628	standard
1.30038	0.172667	standard
1.30698	0.332956	standard
1.31318	0.331882	standard
1.31977	0.175015	standard
1.32601	0.0471437	standard
1.682	0.0904549	standard
1.68842	0.260564	standard
1.69484	0.411927	standard
1.70127	0.263893	standard
1.70773	0.0888665	standard
2.83186	0.343056	standard
2.83785	0.668981	standard
2.84386	0.342843	standard
4.67971	0.0667767	standard
4.68935	0.668872	standard
4.69148	0.668872	standard
4.70112	0.0667767	standard
7.12494	0.661371	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(2-Butyl-1H-imidazol-4-yl)methanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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