3-[5-(Trifluoromethyl)-1H-benzo[d]imidazol-2-yl]propan-1-ol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02228
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
	Note 1	None

Sample description:

Compound	Type	Concentration
3-[5-(Trifluoromethyl)-1H-benzo[d]imidazol-2-yl]propan-1-ol	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

	18	19	20	21	22	23	24	25	26
18	2.07	-14.0	8.205	8.205	0	0	6.977	6.977	0
19	0	2.07	8.205	8.205	0	0	6.977	6.977	0
20	0	0	3.023	-14.0	0	0	0	0	0
21	0	0	0	3.023	0	0	0	0	0
22	0	0	0	0	7.71	8.548	0	0	1.724
23	0	0	0	0	0	7.602	0	0	0
24	0	0	0	0	0	0	3.668	-14.0	0
25	0	0	0	0	0	0	0	3.668	0
26	0	0	0	0	0	0	0	0	7.953

Spectra

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

PPM	Amplitude	Peak Type
2.0448	0.136808	standard
2.05758	0.396645	standard
2.07006	0.617098	standard
2.08254	0.396827	standard
2.09532	0.139439	standard
3.00971	0.50997	standard
3.02339	0.987984	standard
3.03707	0.504746	standard
3.65617	0.516333	standard
3.66775	1.00066	standard
3.67934	0.516335	standard
7.59435	0.433914	standard
7.60857	0.559594	standard
7.70227	0.373135	standard
7.70445	0.374985	standard
7.71652	0.29281	standard
7.71871	0.290279	standard
7.95238	0.651506	standard
7.95447	0.6518	standard
1.64277	0.0358891	standard
1.69633	0.0429891	standard
1.87199	0.175894	standard
2.05842	0.343193	standard
2.23226	0.340705	standard
2.3827	0.121346	standard
2.42416	0.125955	standard
2.84266	0.417815	standard
3.02917	0.497613	standard
3.22385	0.174926	standard
3.26079	0.158715	standard
3.50993	0.40827	standard
3.674	0.637324	standard
3.84659	0.266262	standard
7.43574	0.0556971	standard
7.6491	1.0	standard
7.94983	0.53501	standard
1.81709	0.068174	standard
1.93611	0.274748	standard
2.06201	0.481531	standard
2.18459	0.429869	standard
2.29703	0.142769	standard
2.31251	0.142297	standard
2.8976	0.523622	standard
3.02927	0.73224	standard
3.16343	0.282801	standard
3.55767	0.526134	standard
3.67146	0.890296	standard
3.78673	0.398512	standard
7.49655	0.111122	standard
7.64024	1.0	standard
7.82604	0.125163	standard
7.94836	0.671425	standard
1.87759	0.087361	standard
1.96968	0.335738	standard
2.06388	0.562542	standard
2.15821	0.461722	standard
2.24929	0.155661	standard
2.92697	0.574094	standard
3.02801	0.877428	standard
3.1299	0.36577	standard
3.58377	0.571989	standard
3.66997	1.0	standard
3.75658	0.466247	standard
7.527	0.165341	standard
7.63366	0.916252	standard
7.67128	0.700159	standard
7.68195	0.678086	standard
7.79234	0.147716	standard
7.94806	0.716202	standard
1.8981	0.092294	standard
1.98128	0.344485	standard
2.06489	0.572902	standard
2.14915	0.454611	standard
2.23094	0.154898	standard
2.93703	0.569932	standard
3.02724	0.898334	standard
3.11793	0.383898	standard
3.5927	0.565301	standard
3.66952	1.0	standard
3.74658	0.473088	standard
7.53682	0.185121	standard
7.63157	0.866778	standard
7.67447	0.641771	standard
7.68492	0.633165	standard
7.78165	0.15593	standard
7.94826	0.706005	standard
1.91503	0.0970654	standard
1.99051	0.351591	standard
2.06572	0.579982	standard
2.14173	0.45008	standard
2.21577	0.154387	standard
2.94522	0.566544	standard
3.02659	0.914617	standard
3.10826	0.399777	standard
3.59994	0.561111	standard
3.66918	1.0	standard
3.73859	0.478219	standard
7.54452	0.203468	standard
7.62982	0.831175	standard
7.67683	0.601993	standard
7.68667	0.600281	standard
7.77329	0.164612	standard
7.94853	0.698313	standard
1.99323	0.118973	standard
2.0317	0.380305	standard
2.06901	0.6104	standard
2.1072	0.419517	standard
2.14464	0.149984	standard
2.98325	0.541619	standard
3.02418	0.971502	standard
3.06513	0.459438	standard
3.63332	0.532171	standard
3.66808	1.00001	standard
3.7029	0.500741	standard
7.57652	0.322241	standard
7.61923	0.678156	standard
7.6897	0.45958	standard
7.69574	0.462136	standard
7.73246	0.220626	standard
7.73852	0.225059	standard
7.95042	0.662589	standard
7.95643	0.652535	standard
2.01916	0.127809	standard
2.04472	0.393653	standard
2.06967	0.61745	standard
2.09511	0.409723	standard
2.12017	0.14535	standard
2.99639	0.532947	standard
3.0237	0.98328	standard
3.05103	0.483619	standard
3.64468	0.519815	standard
3.66788	1.00004	standard
3.6911	0.512259	standard
7.58583	0.375233	standard
7.61437	0.620876	standard
7.69551	0.417292	standard
7.69971	0.41818	standard
7.72393	0.255518	standard
7.72814	0.254837	standard
7.95135	0.653226	standard
7.95553	0.651531	standard
2.03198	0.131936	standard
2.05122	0.395652	standard
2.0699	0.618282	standard
2.0888	0.404991	standard
2.1078	0.142049	standard
3.00307	0.522062	standard
3.02352	0.98729	standard
3.04401	0.490597	standard
3.65037	0.515723	standard
3.6678	1.0	standard
3.68524	0.51573	standard
7.59024	0.403902	standard
7.61155	0.590465	standard
7.69879	0.39578	standard
7.70198	0.396803	standard
7.72007	0.274435	standard
7.72327	0.272299	standard
7.95186	0.650218	standard
7.95504	0.650215	standard
2.0397	0.135421	standard
2.055	0.399523	standard
2.07002	0.620962	standard
2.08505	0.401302	standard
2.10032	0.139545	standard
3.00709	0.510662	standard
3.02344	0.989454	standard
3.03988	0.502423	standard
3.65384	0.515394	standard
3.66775	1.00046	standard
3.68172	0.515918	standard
7.59271	0.421753	standard
7.60981	0.571552	standard
7.70084	0.380538	standard
7.70349	0.382141	standard
7.71787	0.284387	standard
7.72053	0.281871	standard
7.95221	0.653139	standard
7.95469	0.653129	standard
2.0448	0.136811	standard
2.05758	0.39666	standard
2.07006	0.617922	standard
2.08254	0.396842	standard
2.09532	0.139442	standard
3.00971	0.50997	standard
3.02339	0.988475	standard
3.03707	0.504746	standard
3.65617	0.516325	standard
3.66775	1.00066	standard
3.67934	0.516327	standard
7.59435	0.433845	standard
7.60857	0.559574	standard
7.70227	0.373101	standard
7.70445	0.374958	standard
7.71652	0.292937	standard
7.71871	0.290328	standard
7.95238	0.651599	standard
7.95447	0.65189	standard
2.04842	0.137989	standard
2.05936	0.399305	standard
2.07011	0.624364	standard
2.0808	0.397071	standard
2.09181	0.137968	standard
3.01166	0.508209	standard
3.02339	0.991585	standard
3.03509	0.50739	standard
3.6578	0.516917	standard
3.66775	1.0009	standard
3.67771	0.516918	standard
7.59549	0.443192	standard
7.60768	0.550795	standard
7.70331	0.366494	standard
7.7052	0.368496	standard
7.71548	0.298398	standard
7.71737	0.295672	standard
7.95259	0.656954	standard
7.95431	0.657021	standard
2.0499	0.138001	standard
2.0601	0.400078	standard
2.07011	0.622743	standard
2.08012	0.400134	standard
2.09032	0.138	standard
3.01244	0.508628	standard
3.02336	0.992541	standard
3.03434	0.508426	standard
3.65844	0.516269	standard
3.66775	1.00103	standard
3.67701	0.517061	standard
7.59598	0.447012	standard
7.60728	0.547491	standard
7.70379	0.36612	standard
7.7055	0.368186	standard
7.71517	0.302256	standard
7.71688	0.299619	standard
7.95253	0.644583	standard
7.95431	0.644128	standard
2.05119	0.138023	standard
2.06074	0.399905	standard
2.07014	0.622452	standard
2.07951	0.399944	standard
2.08908	0.138398	standard
3.01313	0.508882	standard
3.02334	0.994468	standard
3.03365	0.508535	standard
3.65904	0.51647	standard
3.66775	1.00117	standard
3.67647	0.516471	standard
7.59633	0.449608	standard
7.60699	0.544563	standard
7.70419	0.368028	standard
7.7057	0.370002	standard
7.71488	0.307325	standard
7.71639	0.304951	standard
7.95261	0.645121	standard
7.95428	0.645061	standard
2.05332	0.138173	standard
2.06181	0.399671	standard
2.07016	0.622388	standard
2.07848	0.396592	standard
2.087	0.138138	standard
3.01422	0.507608	standard
3.02334	0.992146	standard
3.03246	0.507609	standard
3.65998	0.516213	standard
3.66771	1.00002	standard
3.67548	0.515215	standard
7.59697	0.454316	standard
7.60649	0.538238	standard
7.70471	0.354163	standard
7.70627	0.356597	standard
7.71424	0.308343	standard
7.71564	0.30569	standard
7.95267	0.638321	standard
7.95422	0.638365	standard
2.05421	0.138068	standard
2.06226	0.399847	standard
2.07016	0.622365	standard
2.07806	0.399848	standard
2.08611	0.138067	standard
3.01472	0.507385	standard
3.02334	0.991736	standard
3.03196	0.507386	standard
3.66038	0.515975	standard
3.6677	1.0	standard
3.67503	0.515976	standard
7.59727	0.456369	standard
7.60624	0.534862	standard
7.705	0.352237	standard
7.70648	0.354697	standard
7.71403	0.309685	standard
7.71536	0.306985	standard
7.95279	0.651136	standard
7.95411	0.65114	standard
2.055	0.138032	standard
2.06266	0.397818	standard
2.07016	0.6206	standard
2.07766	0.397818	standard
2.08532	0.138032	standard
3.01516	0.508266	standard
3.02334	0.991167	standard
3.03157	0.507106	standard
3.66077	0.516165	standard
3.6677	1.0	standard
3.67469	0.514871	standard
7.59747	0.458226	standard
7.60599	0.53367	standard
7.70532	0.359128	standard
7.70655	0.361383	standard
7.71383	0.31148	standard
7.71507	0.308829	standard
7.95275	0.637842	standard
7.95414	0.637829	standard
2.05852	0.138277	standard
2.06438	0.399626	standard
2.07019	0.621854	standard
2.07597	0.404182	standard
2.08185	0.137806	standard
3.01705	0.508169	standard
3.02334	0.989371	standard
3.02963	0.50817	standard
3.66236	0.515946	standard
3.6677	1.0	standard
3.67305	0.515946	standard
7.59856	0.46694	standard
7.6051	0.524806	standard
7.70636	0.353894	standard
7.70729	0.356104	standard
7.71286	0.309332	standard
7.71396	0.306117	standard
7.9529	0.635366	standard
7.954	0.635399	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-[5-(Trifluoromethyl)-1H-benzo[d]imidazol-2-yl]propan-1-ol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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