2-Methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.19528
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H8F3NO2/c1-15-8-3-2-4-9(7(8)5-14)16-6-10(11,12)13/h2-4H,6H2,1H3
	Note 1	23,24 missing (saturated?)

Sample description:

Compound	Type	Concentration
2-Methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile	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
17	3.954	-14.0	-14.0	0	0	0	0	0
18	0	3.954	-14.0	0	0	0	0	0
19	0	0	3.954	0	0	0	0	0
20	0	0	0	7.644	9.208	9.01	0	0
21	0	0	0	0	6.823	0	0	0
22	0	0	0	0	0	6.888	0	0
23	0	0	0	0	0	0	4.759	13.44
24	0	0	0	0	0	0	0	4.758

Spectra

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

PPM	Amplitude	Peak Type
3.95366	1.0	standard
4.75856	0.666401	standard
6.81534	0.168648	standard
6.83066	0.16891	standard
6.88075	0.168781	standard
6.89577	0.168933	standard
7.62911	0.0857946	standard
7.64423	0.167133	standard
7.65945	0.0855596	standard
3.95366	1.0	standard
4.75856	0.667208	standard
6.68875	0.130119	standard
6.76807	0.140382	standard
6.92023	0.236701	standard
6.98214	0.243305	standard
7.4529	0.141727	standard
7.6118	0.0378901	standard
7.6763	0.122177	standard
7.89954	0.0488372	standard
3.95366	1.0	standard
4.75856	0.666924	standard
6.73905	0.14536	standard
6.80777	0.151974	standard
6.89174	0.214674	standard
6.95549	0.213926	standard
7.50814	0.121783	standard
7.65862	0.151255	standard
7.80898	0.0585456	standard
3.95366	1.0	standard
4.75856	0.666808	standard
6.76156	0.150922	standard
6.82868	0.161595	standard
6.87607	0.20698	standard
6.94028	0.200586	standard
7.53907	0.112009	standard
7.65227	0.15974	standard
7.76554	0.0643649	standard
3.95366	1.0	standard
4.75856	0.666776	standard
6.7688	0.152694	standard
6.83572	0.16805	standard
6.87058	0.207146	standard
6.93493	0.196394	standard
7.54978	0.10887	standard
7.65059	0.161523	standard
7.75136	0.0664448	standard
3.95366	1.0	standard
4.75856	0.666753	standard
6.77455	0.154078	standard
6.84151	0.177932	standard
6.86593	0.211113	standard
6.93056	0.193207	standard
7.55861	0.106391	standard
7.64935	0.162877	standard
7.74016	0.0681538	standard
3.95366	1.0	standard
4.75856	0.666585	standard
6.79947	0.160899	standard
6.8455	0.187985	standard
6.8651	0.17081	standard
6.91015	0.17935	standard
7.59996	0.0952625	standard
7.64547	0.166253	standard
7.69089	0.0767957	standard
3.95366	1.0	standard
4.75856	0.666584	standard
6.80745	0.165192	standard
6.8381	0.174704	standard
6.87301	0.16616	standard
6.90306	0.174123	standard
7.61434	0.0903506	standard
7.64468	0.166913	standard
7.67502	0.0814377	standard
3.95366	1.0	standard
4.75856	0.666583	standard
6.81142	0.16761	standard
6.83442	0.170718	standard
6.87688	0.167306	standard
6.89939	0.171198	standard
7.62168	0.0875326	standard
7.64443	0.166548	standard
7.66719	0.0839937	standard
3.95366	1.0	standard
4.75856	0.666601	standard
6.8138	0.168452	standard
6.83214	0.169573	standard
6.87926	0.168716	standard
6.89721	0.169485	standard
7.62614	0.0860866	standard
7.64428	0.167054	standard
7.66253	0.0851136	standard
3.95366	1.0	standard
4.75856	0.66645	standard
6.81534	0.16866	standard
6.83066	0.168873	standard
6.88075	0.168793	standard
6.89577	0.168896	standard
7.62911	0.0857516	standard
7.64423	0.167145	standard
7.65945	0.0855666	standard
3.95366	1.0	standard
4.75856	0.666297	standard
6.81648	0.168764	standard
6.82956	0.168831	standard
6.88184	0.168893	standard
6.89473	0.168822	standard
7.63119	0.0855596	standard
7.64423	0.166854	standard
7.65727	0.0855616	standard
3.95366	1.0	standard
4.75856	0.666248	standard
6.81687	0.168722	standard
6.82917	0.168778	standard
6.88234	0.168874	standard
6.89433	0.168819	standard
7.63209	0.0855696	standard
7.64423	0.166599	standard
7.65638	0.0855696	standard
3.95366	1.0	standard
4.75856	0.666125	standard
6.81727	0.168717	standard
6.82877	0.168746	standard
6.88263	0.16883	standard
6.89394	0.168769	standard
7.63278	0.0855466	standard
7.64418	0.167603	standard
7.65559	0.0855636	standard
3.95366	1.0	standard
4.75856	0.666064	standard
6.81796	0.168699	standard
6.82818	0.168652	standard
6.88333	0.168808	standard
6.89334	0.168698	standard
7.63407	0.0854936	standard
7.64418	0.167336	standard
7.6543	0.0855726	standard
3.95366	1.0	standard
4.75856	0.66599	standard
6.81816	0.168675	standard
6.82788	0.168701	standard
6.88353	0.168782	standard
6.89304	0.168755	standard
7.63457	0.0855546	standard
7.64418	0.167172	standard
7.6538	0.0855556	standard
3.95366	1.0	standard
4.75856	0.665923	standard
6.81846	0.168672	standard
6.82768	0.168695	standard
6.88382	0.16878	standard
6.89285	0.168758	standard
7.63506	0.0855626	standard
7.64418	0.167022	standard
7.65331	0.0855626	standard
3.95366	1.0	standard
4.75856	0.665411	standard
6.81955	0.168674	standard
6.82659	0.168684	standard
6.88481	0.16874	standard
6.89176	0.16873	standard
7.63714	0.0855787	standard
7.64413	0.167947	standard
7.65112	0.0855787	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

2-Methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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