(2-Butyl-5-chloro-1H-imidazol-4-yl)methanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03196
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
	Note 1	22,23 weak intensity (saturated)

Sample description:

Compound	Type	Concentration
(2-Butyl-5-chloro-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

	13	14	15	16	17	18	19	20	21	22	23
13	0.871	-14.0	-14.0	8.03	8.03	0	0	0	0	0	0
14	0	0.871	-14.0	8.03	8.03	0	0	0	0	0	0
15	0	0	0.871	8.03	8.03	0	0	0	0	0	0
16	0	0	0	1.278	-14.0	6.78	6.78	0	0	0	0
17	0	0	0	0	1.278	6.78	6.78	0	0	0	0
18	0	0	0	0	0	1.63	-14.0	8.195	8.195	0	0
19	0	0	0	0	0	0	1.63	8.195	8.195	0	0
20	0	0	0	0	0	0	0	2.655	-14.0	0	0
21	0	0	0	0	0	0	0	0	2.655	0	0
22	0	0	0	0	0	0	0	0	0	4.537	-14.0
23	0	0	0	0	0	0	0	0	0	0	4.537

Spectra

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

PPM	Amplitude	Peak Type
0.857917	0.35846	standard
0.871247	0.749626	standard
0.884622	0.394932	standard
1.24714	0.0375626	standard
1.26009	0.128459	standard
1.27192	0.239484	standard
1.2849	0.238491	standard
1.29668	0.125705	standard
1.30977	0.0352415	standard
1.60479	0.072922	standard
1.61654	0.178424	standard
1.61805	0.182238	standard
1.62971	0.297301	standard
1.64142	0.175953	standard
1.64295	0.176197	standard
1.6546	0.0661876	standard
2.64113	0.25778	standard
2.65472	0.505787	standard
2.6684	0.257595	standard
4.53757	1.0	standard
0.539516	0.0266601	standard
0.661317	0.0702601	standard
0.871905	0.586284	standard
1.00926	0.428944	standard
1.20082	0.25596	standard
1.31644	0.206192	standard
1.43299	0.194419	standard
1.48729	0.21953	standard
1.58147	0.199845	standard
1.62858	0.225894	standard
1.70476	0.135845	standard
1.81247	0.132847	standard
1.96363	0.0472051	standard
2.18155	0.0120561	standard
2.24949	0.0128901	standard
2.48416	0.220066	standard
2.65551	0.340396	standard
2.85324	0.0934223	standard
4.53757	1.0	standard
0.733079	0.110004	standard
0.774786	0.116925	standard
0.870387	0.533467	standard
0.967724	0.369542	standard
1.11244	0.170325	standard
1.22038	0.180626	standard
1.32775	0.151797	standard
1.36782	0.122062	standard
1.43897	0.161721	standard
1.52578	0.169134	standard
1.54606	0.166828	standard
1.63076	0.188596	standard
1.75981	0.131395	standard
1.86658	0.048227	standard
2.12422	0.00330613	standard
2.53177	0.242598	standard
2.65648	0.361398	standard
2.7909	0.127807	standard
4.53757	1.0	standard
0.768212	0.134746	standard
0.791549	0.124233	standard
0.870068	0.530255	standard
0.951276	0.369484	standard
1.06947	0.0643602	standard
1.14554	0.149003	standard
1.23237	0.180132	standard
1.29928	0.12786	standard
1.32081	0.149766	standard
1.40306	0.111674	standard
1.45724	0.103012	standard
1.5571	0.164272	standard
1.63106	0.202602	standard
1.72906	0.142968	standard
1.81171	0.0518431	standard
2.55973	0.256541	standard
2.65695	0.39937	standard
2.75836	0.162473	standard
4.53757	1.0	standard
0.779636	0.148293	standard
0.869955	0.537826	standard
0.944338	0.372921	standard
1.08836	0.056006	standard
1.15837	0.142063	standard
1.2367	0.18245	standard
1.31932	0.155996	standard
1.39059	0.108569	standard
1.4762	0.11137	standard
1.56247	0.169383	standard
1.63122	0.210694	standard
1.71826	0.147962	standard
1.79269	0.053138	standard
2.5695	0.262045	standard
2.65705	0.417627	standard
2.74702	0.176124	standard
4.53757	1.0	standard
0.78885	0.161853	standard
0.86986	0.545441	standard
0.938791	0.37576	standard
1.10453	0.051283	standard
1.1692	0.137298	standard
1.24034	0.187261	standard
1.31651	0.163502	standard
1.38062	0.107882	standard
1.46235	0.0500061	standard
1.48901	0.0870693	standard
1.56756	0.175067	standard
1.63131	0.219674	standard
1.70946	0.152628	standard
1.77722	0.054486	standard
2.57746	0.26573	standard
2.65701	0.434129	standard
2.73782	0.188127	standard
4.53757	1.0	standard
0.830273	0.255527	standard
0.869932	0.64906	standard
0.908973	0.390532	standard
1.18678	0.0405784	standard
1.22338	0.129904	standard
1.25903	0.219849	standard
1.29732	0.211931	standard
1.33252	0.11681	standard
1.3724	0.0350944	standard
1.55633	0.0765661	standard
1.59561	0.193111	standard
1.63048	0.270283	standard
1.66943	0.16844	standard
1.70462	0.0621261	standard
2.61475	0.269627	standard
2.65546	0.492831	standard
2.69618	0.235927	standard
4.53757	1.0	standard
0.844079	0.302579	standard
0.87063	0.707324	standard
0.897175	0.397241	standard
1.21654	0.039036	standard
1.24152	0.128354	standard
1.26568	0.231315	standard
1.29106	0.224113	standard
1.31512	0.12233	standard
1.34123	0.0347976	standard
1.58032	0.0753649	standard
1.60667	0.191284	standard
1.63003	0.286179	standard
1.65625	0.170072	standard
1.67967	0.0636716	standard
2.62778	0.262144	standard
2.655	0.500422	standard
2.68225	0.249816	standard
4.53757	1.0	standard
0.851022	0.329385	standard
0.870975	0.730957	standard
0.890979	0.398381	standard
1.23176	0.0382173	standard
1.25081	0.127485	standard
1.2688	0.236577	standard
1.28804	0.230544	standard
1.30591	0.124631	standard
1.32548	0.0349245	standard
1.5925	0.0745486	standard
1.61233	0.18854	standard
1.62985	0.292296	standard
1.6477	0.169758	standard
1.64956	0.172934	standard
1.66716	0.0642259	standard
2.63442	0.258608	standard
2.65484	0.502931	standard
2.67531	0.255172	standard
4.53757	1.0	standard
0.855162	0.346471	standard
0.87115	0.742591	standard
0.887181	0.398215	standard
1.24098	0.0377523	standard
1.25638	0.127666	standard
1.27065	0.239159	standard
1.28616	0.235199	standard
1.30037	0.125833	standard
1.31606	0.0351107	standard
1.59987	0.0738441	standard
1.6141	0.180162	standard
1.61576	0.185893	standard
1.62975	0.29504	standard
1.64384	0.172041	standard
1.64563	0.17423	standard
1.65964	0.0648825	standard
2.63841	0.257374	standard
2.65476	0.50405	standard
2.67115	0.256587	standard
4.53757	1.0	standard
0.857917	0.358448	standard
0.871246	0.749566	standard
0.884622	0.394771	standard
1.24714	0.0375567	standard
1.26009	0.12832	standard
1.27192	0.23968	standard
1.2849	0.238492	standard
1.29668	0.125717	standard
1.30977	0.0352366	standard
1.60479	0.072904	standard
1.61654	0.17868	standard
1.61805	0.182525	standard
1.62971	0.297227	standard
1.64143	0.176106	standard
1.64295	0.176481	standard
1.6546	0.0662288	standard
2.64113	0.257743	standard
2.65472	0.505565	standard
2.6684	0.257514	standard
4.53757	1.0	standard
0.859865	0.36547	standard
0.871301	0.753454	standard
0.882759	0.392364	standard
1.25155	0.037722	standard
1.26274	0.128492	standard
1.27281	0.242007	standard
1.28397	0.239988	standard
1.29403	0.126314	standard
1.30526	0.0359856	standard
1.60832	0.0716607	standard
1.6184	0.179538	standard
1.61967	0.182162	standard
1.6297	0.298086	standard
1.63969	0.177452	standard
1.64103	0.177223	standard
1.65105	0.066721	standard
2.64304	0.25707	standard
2.65471	0.503942	standard
2.66641	0.256552	standard
4.53757	1.0	standard
0.860642	0.368174	standard
0.871327	0.754466	standard
0.882048	0.390248	standard
1.25333	0.0369096	standard
1.26377	0.127225	standard
1.27316	0.241882	standard
1.28359	0.240741	standard
1.29299	0.12671	standard
1.30348	0.0355546	standard
1.60975	0.0714262	standard
1.61912	0.179426	standard
1.62035	0.181954	standard
1.62968	0.299399	standard
1.63901	0.179071	standard
1.64025	0.178201	standard
1.64959	0.067428	standard
2.64378	0.257508	standard
2.65471	0.505027	standard
2.66567	0.258164	standard
4.53757	1.0	standard
0.861341	0.370915	standard
0.871345	0.755009	standard
0.881376	0.390574	standard
1.25492	0.036878	standard
1.26467	0.128382	standard
1.27346	0.240575	standard
1.28328	0.242428	standard
1.29206	0.127523	standard
1.30189	0.0355767	standard
1.61094	0.0710647	standard
1.61978	0.178727	standard
1.62095	0.180825	standard
1.62968	0.298424	standard
1.63839	0.179055	standard
1.63957	0.177911	standard
1.64838	0.0677425	standard
2.64445	0.25823	standard
2.65469	0.505048	standard
2.66498	0.258023	standard
4.53757	1.0	standard
0.862492	0.375149	standard
0.871364	0.75632	standard
0.880265	0.387683	standard
1.2575	0.0368494	standard
1.26615	0.128273	standard
1.274	0.242094	standard
1.28271	0.243996	standard
1.29054	0.127145	standard
1.29927	0.0357401	standard
1.61302	0.0703299	standard
1.62084	0.178034	standard
1.62188	0.180065	standard
1.62967	0.299578	standard
1.63745	0.179613	standard
1.63849	0.178448	standard
1.64628	0.0682579	standard
2.64562	0.257946	standard
2.65466	0.506377	standard
2.66379	0.257925	standard
4.53757	1.0	standard
0.862931	0.377911	standard
0.871385	0.758513	standard
0.879846	0.389169	standard
1.25857	0.0372608	standard
1.2668	0.128321	standard
1.27421	0.242004	standard
1.28251	0.244106	standard
1.28992	0.128048	standard
1.29817	0.0362009	standard
1.61392	0.0701204	standard
1.62132	0.179035	standard
1.62227	0.181003	standard
1.62965	0.299498	standard
1.63703	0.18025	standard
1.63801	0.178754	standard
1.64542	0.068321	standard
2.64606	0.258077	standard
2.65467	0.506058	standard
2.66329	0.25757	standard
4.53757	1.0	standard
0.863392	0.379844	standard
0.871394	0.759305	standard
0.879432	0.387699	standard
1.25953	0.0372809	standard
1.26741	0.127583	standard
1.27443	0.241621	standard
1.28225	0.245724	standard
1.28932	0.1278	standard
1.29718	0.0361681	standard
1.61471	0.0699188	standard
1.62172	0.178768	standard
1.62265	0.180566	standard
1.62965	0.298658	standard
1.63667	0.180378	standard
1.6376	0.178885	standard
1.64463	0.0686564	standard
2.64652	0.257867	standard
2.65466	0.506116	standard
2.66289	0.25764	standard
4.53757	1.0	standard
0.865298	0.38439	standard
0.871404	0.758358	standard
0.87759	0.385585	standard
1.26389	0.0362573	standard
1.26989	0.127867	standard
1.27532	0.244116	standard
1.28136	0.245296	standard
1.28676	0.128086	standard
1.29282	0.0359822	standard
1.61813	0.069521	standard
1.62352	0.17879	standard
1.62424	0.180433	standard
1.62965	0.300137	standard
1.63502	0.181118	standard
1.63573	0.17948	standard
1.64112	0.0691101	standard
2.64837	0.258506	standard
2.65467	0.505485	standard
2.66096	0.258427	standard
4.53757	1.0	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(2-Butyl-5-chloro-1H-imidazol-4-yl)methanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help