1-(Trifluoromethyl)cyclopentane-1-carboxylic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02848
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H9F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-4H2,(H,11,12)
	Note 1	17,18,19,20?13,14,15,16

Sample description:

Compound	Type	Concentration
1-(Trifluoromethyl)cyclopentane-1-carboxylic acid	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
13	1.676	-10.519	6.513	6.513	6.513	6.513	0	0
14	0	1.645	6.513	6.513	6.513	6.513	0	0
15	0	0	1.676	-15.057	0	0	6.513	6.513
16	0	0	0	1.645	0	0	6.513	6.513
17	0	0	0	0	1.941	-13.987	0	0
18	0	0	0	0	0	2.131	0	0
19	0	0	0	0	0	0	1.941	-13.987
20	0	0	0	0	0	0	0	2.131

Spectra

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

PPM	Amplitude	Peak Type
1.6279	0.168881	standard
1.64532	0.5132	standard
1.65456	0.971296	standard
1.66068	0.690032	standard
1.66627	1.00007	standard
1.67585	0.534562	standard
1.69326	0.182912	standard
1.91853	0.248683	standard
1.92856	0.490704	standard
1.94078	0.439688	standard
1.95168	0.611904	standard
1.9618	0.281432	standard
2.11013	0.301684	standard
2.1202	0.61122	standard
2.13138	0.431275	standard
2.14333	0.491157	standard
2.15346	0.231769	standard
1.7243	1.0	standard
1.90956	0.77946	standard
2.01634	0.774266	standard
1.73635	1.0	standard
1.92201	0.498487	standard
1.99908	0.851604	standard
2.06902	0.654708	standard
2.19494	0.20969	standard
2.30186	0.0783443	standard
1.65029	1.0	standard
1.6879	0.822667	standard
1.7261	0.848656	standard
1.92922	0.386422	standard
1.99687	0.844396	standard
2.07662	0.708315	standard
2.1703	0.246274	standard
2.25246	0.123869	standard
2.33568	0.0408291	standard
1.65212	1.0	standard
1.72025	0.780966	standard
1.77933	0.265444	standard
1.81257	0.192925	standard
1.9313	0.342146	standard
1.99118	0.667432	standard
2.08016	0.577889	standard
2.16304	0.237054	standard
2.23588	0.127792	standard
2.31168	0.0446111	standard
1.65337	1.0	standard
1.7164	0.71816	standard
1.79602	0.190201	standard
1.84728	0.153504	standard
1.93292	0.311491	standard
1.98766	0.570288	standard
2.02445	0.465324	standard
2.05267	0.395095	standard
2.08418	0.503446	standard
2.15739	0.225753	standard
2.22315	0.134479	standard
2.29085	0.0484204	standard
1.65974	1.00001	standard
1.68944	0.587366	standard
1.71544	0.142687	standard
1.82299	0.0158221	standard
1.87117	0.120867	standard
1.9007	0.208629	standard
1.93902	0.25365	standard
1.96917	0.437322	standard
2.00088	0.171263	standard
2.07233	0.210232	standard
2.10333	0.411121	standard
2.13741	0.23571	standard
2.17172	0.219194	standard
2.20397	0.0854102	standard
1.65649	0.972893	standard
1.66356	1.0	standard
1.67637	0.652542	standard
1.71432	0.0830421	standard
1.89508	0.154003	standard
1.91543	0.299655	standard
1.94009	0.292792	standard
1.96099	0.490392	standard
1.98199	0.193932	standard
2.09043	0.226166	standard
2.11126	0.471867	standard
2.13375	0.283377	standard
2.15677	0.308941	standard
2.17795	0.125053	standard
1.61832	0.103521	standard
1.65466	0.968804	standard
1.66615	1.0	standard
1.70294	0.11823	standard
1.90685	0.185416	standard
1.92226	0.384871	standard
1.9404	0.337802	standard
1.95652	0.549762	standard
1.97204	0.222323	standard
2.10004	0.248684	standard
2.11563	0.538635	standard
2.1325	0.331988	standard
2.14046	0.223376	standard
2.14988	0.390966	standard
2.16551	0.161332	standard
1.65426	0.976138	standard
1.66655	1.00003	standard
1.69714	0.133431	standard
1.91389	0.195988	standard
1.92601	0.40638	standard
1.94071	0.346539	standard
1.95373	0.530902	standard
1.96593	0.226913	standard
2.10606	0.247198	standard
2.11827	0.527774	standard
2.13183	0.341828	standard
2.14601	0.406076	standard
2.15824	0.178183	standard
1.62791	0.168859	standard
1.64532	0.513198	standard
1.65456	0.971296	standard
1.66068	0.690034	standard
1.66627	1.00007	standard
1.67585	0.53456	standard
1.69327	0.182997	standard
1.91853	0.248681	standard
1.92856	0.490698	standard
1.94078	0.439685	standard
1.95168	0.611898	standard
1.9618	0.28143	standard
2.11013	0.301701	standard
2.1202	0.610976	standard
2.13138	0.43126	standard
2.14333	0.49093	standard
2.15346	0.2318	standard
1.62223	0.0945245	standard
1.63039	0.245081	standard
1.64459	0.612967	standard
1.65355	0.983855	standard
1.65836	0.853018	standard
1.66263	0.86107	standard
1.66741	1.0	standard
1.67644	0.632617	standard
1.69058	0.261667	standard
1.69869	0.100634	standard
1.92176	0.310524	standard
1.93038	0.59773	standard
1.94086	0.54377	standard
1.95018	0.720117	standard
1.95878	0.344749	standard
2.11306	0.359757	standard
2.12167	0.720714	standard
2.12742	0.422445	standard
2.13126	0.534993	standard
2.14147	0.599133	standard
2.15013	0.293864	standard
1.62351	0.106568	standard
1.64512	0.666171	standard
1.65328	0.994486	standard
1.66081	0.898031	standard
1.66772	1.00002	standard
1.67592	0.682628	standard
1.68901	0.296693	standard
1.69737	0.112476	standard
1.92311	0.34299	standard
1.93109	0.64923	standard
1.94092	0.58673	standard
1.94958	0.771752	standard
1.95759	0.376816	standard
2.11426	0.393269	standard
2.12227	0.772031	standard
2.13118	0.578525	standard
2.14075	0.650781	standard
2.14879	0.324998	standard
1.62478	0.116693	standard
1.63481	0.334868	standard
1.64537	0.691027	standard
1.6483	0.64195	standard
1.65291	0.99469	standard
1.66055	1.00004	standard
1.66816	0.997117	standard
1.67272	0.638793	standard
1.6757	0.701215	standard
1.68615	0.345489	standard
1.69621	0.123026	standard
1.92425	0.364633	standard
1.93173	0.69506	standard
1.94098	0.618197	standard
1.94905	0.812999	standard
1.95654	0.402777	standard
2.11531	0.415449	standard
2.12276	0.8167	standard
2.1311	0.617052	standard
2.14009	0.700266	standard
2.1476	0.351136	standard
1.62715	0.135195	standard
1.63683	0.418136	standard
1.64525	0.737917	standard
1.6524	0.988871	standard
1.66057	0.921836	standard
1.66868	1.00009	standard
1.67581	0.745488	standard
1.68413	0.431424	standard
1.69392	0.140804	standard
1.92626	0.416868	standard
1.93272	0.770091	standard
1.94105	0.674005	standard
1.94819	0.881775	standard
1.95465	0.461577	standard
2.11719	0.46937	standard
2.12364	0.886738	standard
2.13077	0.668646	standard
2.13907	0.775804	standard
2.14551	0.405346	standard
1.62799	0.147516	standard
1.64528	0.789317	standard
1.64773	0.688071	standard
1.65216	0.99441	standard
1.66057	0.825173	standard
1.66897	1.00023	standard
1.67348	0.689828	standard
1.67577	0.80046	standard
1.69311	0.152287	standard
1.92708	0.454392	standard
1.93318	0.828058	standard
1.94113	0.71771	standard
1.9478	0.940043	standard
1.95383	0.501778	standard
2.1179	0.51474	standard
2.12399	0.945374	standard
2.13071	0.717227	standard
2.13863	0.834743	standard
2.14468	0.446143	standard
1.62873	0.154095	standard
1.64537	0.820422	standard
1.64753	0.706541	standard
1.65184	0.988705	standard
1.66055	0.6722	standard
1.66929	1.00001	standard
1.67364	0.707472	standard
1.67574	0.833668	standard
1.67726	0.78491	standard
1.69239	0.15893	standard
1.92777	0.48186	standard
1.93357	0.865847	standard
1.94116	0.747447	standard
1.94749	0.975157	standard
1.95325	0.529717	standard
2.11858	0.544566	standard
2.12433	0.979546	standard
2.13061	0.738233	standard
2.13824	0.866185	standard
2.14402	0.47308	standard
1.63289	0.160632	standard
1.64178	0.75285	standard
1.64559	0.870403	standard
1.64839	0.649029	standard
1.65052	0.840071	standard
1.65579	0.387904	standard
1.65677	0.388039	standard
1.6606	0.168157	standard
1.6645	0.393953	standard
1.66529	0.391248	standard
1.67064	0.840082	standard
1.67271	0.65383	standard
1.67561	0.859382	standard
1.67934	0.749799	standard
1.68822	0.161714	standard
1.93067	0.505904	standard
1.93524	0.91012	standard
1.94103	0.749975	standard
1.94593	1.00001	standard
1.95054	0.564905	standard
2.12123	0.56628	standard
2.12582	0.997357	standard
2.13079	0.76014	standard
2.13654	0.90741	standard
2.14108	0.511855	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-(Trifluoromethyl)cyclopentane-1-carboxylic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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