1-[3-(Trifluoromethyl)phenyl]pyrrolidin-2-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05149
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H10F3NO/c12-11(13,14)8-3-1-4-9(7-8)15-6-2-5-10(15)16/h1,3-4,7H,2,5-6H2
	Note 1	20?21

Sample description:

Compound	Type	Concentration
1-[3-(Trifluoromethyl)phenyl]pyrrolidin-2-one	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

	17	18	19	20	21	22	23	24	25	26
17	7.632	0	0	6.534	7.142	0	0	0	0	1.65
18	0	2.207	-14.0	0	0	8.968	8.968	7.485	7.485	0
19	0	0	2.207	0	0	8.968	8.968	7.485	7.485	0
20	0	0	0	7.704	0	0	0	0	0	2.481
21	0	0	0	0	7.617	0	0	0	0	0
22	0	0	0	0	0	2.658	-14.0	0	0	0
23	0	0	0	0	0	0	2.658	0	0	0
24	0	0	0	0	0	0	0	3.98	-14.0	0
25	0	0	0	0	0	0	0	0	3.98	0
26	0	0	0	0	0	0	0	0	0	7.855

Spectra

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

PPM	Amplitude	Peak Type
2.17963	0.122517	standard
2.19255	0.324404	standard
2.19418	0.336499	standard
2.207	0.572793	standard
2.21992	0.347944	standard
2.22157	0.356471	standard
2.23435	0.138867	standard
2.64375	0.528429	standard
2.65865	0.969493	standard
2.6736	0.463879	standard
3.9676	0.510896	standard
3.98007	1.00033	standard
3.99248	0.511066	standard
7.60914	0.18109	standard
7.62095	0.853857	standard
7.63175	0.318208	standard
7.63378	0.318401	standard
7.64364	0.115549	standard
7.64566	0.115572	standard
7.68645	0.0220392	standard
7.69857	0.279221	standard
7.70193	0.317248	standard
7.70769	0.228295	standard
7.71157	0.234283	standard
7.8545	0.491309	standard
1.71101	0.0161031	standard
1.81168	0.0249063	standard
1.88766	0.0458611	standard
2.0043	0.117507	standard
2.19084	0.274551	standard
2.3698	0.279211	standard
2.49894	0.459878	standard
2.65971	0.381087	standard
2.7662	0.062495	standard
2.86013	0.085788	standard
2.96115	0.0442701	standard
3.31237	0.00591113	standard
3.39271	0.00615513	standard
3.47146	0.00881112	standard
3.81247	0.209403	standard
3.97942	0.428248	standard
4.15992	0.189689	standard
7.64668	1.0	standard
7.8266	0.336643	standard
1.89009	0.025817	standard
1.93958	0.033259	standard
2.0169	0.0759883	standard
2.06914	0.141019	standard
2.12881	0.101971	standard
2.20028	0.31785	standard
2.32502	0.320093	standard
2.41824	0.128513	standard
2.44378	0.14893	standard
2.54474	0.390611	standard
2.66055	0.423644	standard
2.79883	0.11497	standard
2.84894	0.079713	standard
3.56807	0.00471912	standard
3.86667	0.297985	standard
3.98051	0.57618	standard
4.10359	0.263551	standard
7.6459	1.0	standard
7.73529	0.184345	standard
7.83956	0.344228	standard
7.85851	0.340815	standard
1.97608	0.036701	standard
2.00475	0.043086	standard
2.10232	0.174635	standard
2.20385	0.358126	standard
2.2478	0.102551	standard
2.29696	0.337026	standard
2.37735	0.119914	standard
2.39748	0.128727	standard
2.55943	0.423441	standard
2.66015	0.49325	standard
2.76638	0.154574	standard
2.79485	0.125333	standard
3.89275	0.392338	standard
3.98105	0.723247	standard
4.07356	0.337231	standard
7.63476	1.0	standard
7.69105	0.396745	standard
7.73965	0.183132	standard
7.84429	0.386809	standard
7.85721	0.389831	standard
2.00414	0.041568	standard
2.02667	0.047349	standard
2.11326	0.188977	standard
2.20469	0.373361	standard
2.28771	0.347384	standard
2.36241	0.119298	standard
2.3793	0.125503	standard
2.56831	0.434278	standard
2.66008	0.524762	standard
2.75525	0.171602	standard
2.77735	0.146535	standard
3.9015	0.42037	standard
3.9811	0.772185	standard
4.06333	0.362005	standard
7.60482	0.375533	standard
7.63428	1.0	standard
7.69278	0.392377	standard
7.73492	0.195246	standard
7.77972	0.0697005	standard
7.84573	0.403044	standard
7.85636	0.405062	standard
2.02625	0.0477261	standard
2.04424	0.0531062	standard
2.12206	0.209535	standard
2.20527	0.399909	standard
2.2805	0.368684	standard
2.34983	0.123555	standard
2.36386	0.128001	standard
2.57619	0.459935	standard
2.66008	0.571986	standard
2.74625	0.194349	standard
2.76365	0.173131	standard
3.90871	0.45779	standard
3.98106	0.8374	standard
4.05513	0.396334	standard
7.60529	0.423266	standard
7.63402	1.00001	standard
7.69345	0.408827	standard
7.73056	0.210891	standard
7.76899	0.0737372	standard
7.84643	0.431089	standard
7.85566	0.430409	standard
2.12344	0.0881196	standard
2.16453	0.306823	standard
2.20539	0.505865	standard
2.24672	0.386062	standard
2.28633	0.139305	standard
2.61599	0.531325	standard
2.66023	0.82491	standard
2.70499	0.342548	standard
3.94323	0.525937	standard
3.9804	1.00006	standard
4.01763	0.495677	standard
7.61499	0.744429	standard
7.62633	0.732492	standard
7.67334	0.223653	standard
7.6849	0.257775	standard
7.69809	0.360751	standard
7.7193	0.214799	standard
7.73056	0.123505	standard
7.84994	0.502538	standard
2.15147	0.108048	standard
2.18012	0.324975	standard
2.20622	0.541511	standard
2.23475	0.368567	standard
2.26072	0.140327	standard
2.62959	0.535532	standard
2.65936	0.911277	standard
2.68918	0.406719	standard
3.95531	0.5136	standard
3.98019	1.00021	standard
4.00507	0.509991	standard
7.60114	0.115093	standard
7.61869	0.851584	standard
7.63219	0.448306	standard
7.65627	0.109816	standard
7.65951	0.116356	standard
7.67464	0.0716191	standard
7.68049	0.0755901	standard
7.69127	0.224268	standard
7.69878	0.353221	standard
7.70455	0.303992	standard
7.71462	0.211519	standard
7.73886	0.0199104	standard
7.85168	0.493375	standard
2.16562	0.115467	standard
2.18736	0.330234	standard
2.20667	0.56063	standard
2.22833	0.364166	standard
2.24767	0.139245	standard
2.63658	0.534618	standard
2.65895	0.943277	standard
2.68136	0.436732	standard
3.96142	0.510764	standard
3.98013	1.00002	standard
3.99878	0.510769	standard
7.60513	0.129316	standard
7.62136	0.91698	standard
7.63205	0.378777	standard
7.63477	0.35488	standard
7.64979	0.108272	standard
7.65267	0.111345	standard
7.68028	0.0446172	standard
7.68364	0.0471117	standard
7.69467	0.227959	standard
7.70005	0.319614	standard
7.7107	0.20133	standard
7.71372	0.205642	standard
7.73241	0.0154805	standard
7.85322	0.487616	standard
2.17398	0.120229	standard
2.18961	0.32192	standard
2.19147	0.332932	standard
2.20688	0.56782	standard
2.22252	0.351579	standard
2.22428	0.360767	standard
2.2397	0.139773	standard
2.64087	0.531212	standard
2.65875	0.960406	standard
2.67669	0.453522	standard
3.96512	0.511106	standard
3.98009	1.0006	standard
3.99503	0.510637	standard
7.60751	0.152772	standard
7.6211	0.95996	standard
7.63184	0.338954	standard
7.63427	0.326362	standard
7.64612	0.112588	standard
7.64835	0.113398	standard
7.68337	0.0306581	standard
7.68549	0.0314914	standard
7.70124	0.311525	standard
7.70705	0.213719	standard
7.70874	0.211185	standard
7.71266	0.21903	standard
7.85422	0.488515	standard
2.17963	0.122516	standard
2.19255	0.324403	standard
2.19418	0.336497	standard
2.207	0.5728	standard
2.21992	0.347943	standard
2.22157	0.35647	standard
2.23435	0.138866	standard
2.64375	0.528424	standard
2.65865	0.969482	standard
2.6736	0.463874	standard
3.9676	0.510891	standard
3.98007	1.00033	standard
3.99248	0.511061	standard
7.60914	0.181087	standard
7.62095	0.853859	standard
7.63175	0.31821	standard
7.63378	0.318401	standard
7.64364	0.115548	standard
7.64566	0.115572	standard
7.68645	0.0220402	standard
7.69857	0.279222	standard
7.70193	0.317249	standard
7.70769	0.228295	standard
7.71157	0.234283	standard
7.8545	0.49131	standard
2.18359	0.12491	standard
2.19462	0.332412	standard
2.19609	0.340706	standard
2.20705	0.574214	standard
2.21814	0.351413	standard
2.21953	0.356634	standard
2.23058	0.138882	standard
2.64579	0.523604	standard
2.65858	0.975198	standard
2.67137	0.475391	standard
3.96936	0.510364	standard
3.98004	1.0	standard
3.9907	0.510105	standard
7.61032	0.211188	standard
7.62033	0.766089	standard
7.63175	0.304222	standard
7.63354	0.314576	standard
7.64193	0.120674	standard
7.64361	0.120074	standard
7.68703	0.016027	standard
7.69904	0.289559	standard
7.70221	0.322098	standard
7.70728	0.242941	standard
7.71069	0.24678	standard
7.85473	0.499918	standard
2.18518	0.124996	standard
2.19548	0.336587	standard
2.1968	0.341358	standard
2.20709	0.577846	standard
2.2174	0.346861	standard
2.21873	0.349066	standard
2.22899	0.137968	standard
2.64664	0.518308	standard
2.65856	0.976848	standard
2.67053	0.479767	standard
3.97008	0.509972	standard
3.98004	1.0	standard
3.99	0.50999	standard
7.61079	0.227217	standard
7.62015	0.739328	standard
7.62347	0.365751	standard
7.63178	0.302307	standard
7.63334	0.316069	standard
7.6412	0.121562	standard
7.64285	0.120649	standard
7.68739	0.0136685	standard
7.69928	0.294807	standard
7.70227	0.32099	standard
7.70711	0.252177	standard
7.71037	0.248112	standard
7.8547	0.491786	standard
2.18657	0.125173	standard
2.19621	0.335793	standard
2.1975	0.340677	standard
2.2071	0.577672	standard
2.21674	0.345898	standard
2.21804	0.347496	standard
2.22766	0.138672	standard
2.64733	0.516836	standard
2.65853	0.981442	standard
2.66974	0.48081	standard
3.97068	0.510418	standard
3.98004	1.0	standard
3.98936	0.511397	standard
7.61121	0.241105	standard
7.62001	0.733271	standard
7.62401	0.327759	standard
7.6255	0.298629	standard
7.63178	0.299888	standard
7.63324	0.314891	standard
7.64059	0.123531	standard
7.64218	0.122278	standard
7.68761	0.0118022	standard
7.69962	0.298366	standard
7.70239	0.326371	standard
7.70696	0.256338	standard
7.71001	0.252031	standard
7.85485	0.499004	standard
2.1889	0.126467	standard
2.19748	0.336872	standard
2.1986	0.342348	standard
2.20717	0.578075	standard
2.21568	0.344445	standard
2.21687	0.346224	standard
2.22543	0.1385	standard
2.64857	0.517296	standard
2.65851	0.981114	standard
2.6685	0.484993	standard
3.97172	0.510613	standard
3.98004	1.0	standard
3.98832	0.509833	standard
7.61193	0.264255	standard
7.6198	0.712987	standard
7.62489	0.286219	standard
7.6262	0.274593	standard
7.63181	0.295175	standard
7.63308	0.316049	standard
7.63957	0.126507	standard
7.64101	0.12469	standard
7.68718	0.007867	standard
7.70003	0.299943	standard
7.70255	0.321564	standard
7.70676	0.265158	standard
7.70941	0.25164	standard
7.85492	0.5026	standard
2.18984	0.127701	standard
2.19796	0.334063	standard
2.1991	0.339741	standard
2.20719	0.578705	standard
2.21524	0.344231	standard
2.21639	0.344407	standard
2.22448	0.13669	standard
2.64907	0.515958	standard
2.65848	0.984909	standard
2.6679	0.485496	standard
3.97216	0.509536	standard
3.98004	1.0	standard
3.98787	0.510868	standard
7.61224	0.274937	standard
7.61968	0.703612	standard
7.6252	0.274874	standard
7.62641	0.267134	standard
7.63183	0.294379	standard
7.63297	0.31509	standard
7.63917	0.128169	standard
7.64053	0.126192	standard
7.68738	0.00693375	standard
7.7002	0.306162	standard
7.70266	0.318122	standard
7.7066	0.268642	standard
7.70918	0.254638	standard
7.85494	0.506882	standard
7.8567	0.376551	standard
2.19073	0.130268	standard
2.19846	0.342616	standard
2.19946	0.346441	standard
2.20719	0.578832	standard
2.21485	0.344337	standard
2.21592	0.341408	standard
2.22364	0.137614	standard
2.64956	0.507606	standard
2.65848	0.984869	standard
2.66747	0.497685	standard
3.97253	0.509704	standard
3.98004	1.0	standard
3.98748	0.510961	standard
7.6125	0.284318	standard
7.61958	0.704417	standard
7.62551	0.2676	standard
7.62662	0.262472	standard
7.63288	0.317906	standard
7.63877	0.130436	standard
7.64003	0.128321	standard
7.7004	0.30517	standard
7.70271	0.319741	standard
7.7065	0.269447	standard
7.70894	0.259636	standard
7.85496	0.508063	standard
2.19455	0.131422	standard
2.20044	0.336439	standard
2.20134	0.33946	standard
2.20724	0.58195	standard
2.21316	0.351093	standard
2.21389	0.348657	standard
2.21987	0.133636	standard
2.65159	0.506733	standard
2.65843	0.989993	standard
2.66537	0.498935	standard
3.97429	0.510802	standard
3.98004	1.0	standard
3.98579	0.510806	standard
7.61365	0.328879	standard
7.61911	0.663947	standard
7.62687	0.233892	standard
7.62779	0.23447	standard
7.6326	0.320813	standard
7.63713	0.135557	standard
7.63821	0.132475	standard
7.70127	0.303777	standard
7.70307	0.314779	standard
7.7061	0.278561	standard
7.70796	0.268992	standard
7.8537	0.376545	standard
7.85493	0.512843	standard
7.85632	0.36903	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:

1-[3-(Trifluoromethyl)phenyl]pyrrolidin-2-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help