4-Fluorophenethyl alcohol

Simulation outputs:

InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2

Parameter

Value

Field strength

600.01(MHz)

RMSD of the fit

0.03123

Temperature

298 K

7.4

InChI

InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2

Note 1

13,14?11,12

Note 2

17,18?15,16

Additional coupling constants

Spin	Coupling constant
11	7.365
12	7.365
13	5.660
14	5.660

Sample description:

Compound	Type	Concentration
4-Fluorophenethyl alcohol	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

	11	12	13	14	15	16	17	18
11	7.087	1.5	9.1	0	0	0	0	0
12	0	7.087	0	9.1	0	0	0	0
13	0	0	7.285	1.5	0	0	0	0
14	0	0	0	7.285	0	0	0	0
15	0	0	0	0	2.832	-14.0	7.067	7.067
16	0	0	0	0	0	2.832	7.067	7.067
17	0	0	0	0	0	0	3.811	-14.0
18	0	0	0	0	0	0	0	3.811

Spectra

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

PPM	Amplitude	Peak Type
2.82042	0.512565	standard
2.83221	1.00086	standard
2.84395	0.511427	standard
3.79909	0.512564	standard
3.81088	1.00086	standard
3.82262	0.511429	standard
7.07282	0.39037	standard
7.08561	0.575565	standard
7.08759	0.60526	standard
7.10015	0.442964	standard
7.27283	0.44837	standard
7.28232	0.485576	standard
7.28784	0.445834	standard
7.2973	0.398093	standard
2.63324	0.309847	standard
2.65576	0.327483	standard
2.82621	0.90824	standard
2.99134	0.720565	standard
3.65174	0.721676	standard
3.81688	0.90937	standard
3.98735	0.327581	standard
4.0099	0.309958	standard
6.82079	0.159869	standard
6.86676	0.061933	standard
7.06594	0.906626	standard
7.1433	0.927034	standard
7.24226	1.0	standard
7.2904	0.961116	standard
7.38232	0.262096	standard
7.52097	0.164643	standard
7.59147	0.0216801	standard
2.70942	0.324437	standard
2.82666	0.797651	standard
2.94214	0.541916	standard
3.70095	0.541945	standard
3.81644	0.798512	standard
3.93369	0.324465	standard
6.92064	0.172558	standard
7.07779	0.613359	standard
7.18935	1.0	standard
7.28203	0.589148	standard
7.34038	0.241802	standard
7.43331	0.177846	standard
2.74062	0.432425	standard
2.82856	0.999996	standard
2.91616	0.622452	standard
3.72688	0.621199	standard
3.81453	1.0	standard
3.90247	0.432447	standard
6.96725	0.247059	standard
7.08291	0.68959	standard
7.17594	0.743423	standard
7.20464	0.712329	standard
7.27892	0.634142	standard
7.32185	0.321731	standard
7.39183	0.252791	standard
2.75102	0.442028	standard
2.82926	0.999977	standard
2.90734	0.606447	standard
3.73575	0.606462	standard
3.81383	1.0	standard
3.89203	0.443104	standard
6.98211	0.25959	standard
7.08434	0.670377	standard
7.16602	0.622493	standard
7.21364	0.615845	standard
7.27828	0.607836	standard
7.31627	0.331094	standard
7.37854	0.265316	standard
2.75935	0.44716	standard
2.82978	0.997743	standard
2.9001	0.592848	standard
3.74289	0.592825	standard
3.81327	1.00001	standard
3.88369	0.448227	standard
6.9938	0.270315	standard
7.08529	0.654684	standard
7.15884	0.577154	standard
7.22013	0.575901	standard
7.27803	0.585814	standard
7.31204	0.338728	standard
7.36816	0.275535	standard
2.79634	0.478715	standard
2.83162	0.998676	standard
2.8669	0.548005	standard
3.77614	0.549255	standard
3.81145	1.00002	standard
3.8467	0.477555	standard
7.04301	0.335656	standard
7.08786	0.612812	standard
7.12515	0.481489	standard
7.25051	0.487158	standard
7.27916	0.517428	standard
7.29577	0.39453	standard
7.32399	0.34125	standard
2.80848	0.497346	standard
2.83199	1.00005	standard
2.85549	0.527634	standard
3.78755	0.52633	standard
3.8111	1.00002	standard
3.83461	0.497342	standard
7.05826	0.361441	standard
7.08416	0.555206	standard
7.08797	0.606874	standard
7.11296	0.4611	standard
7.26145	0.467488	standard
7.28049	0.500975	standard
7.29158	0.416676	standard
7.31043	0.367129	standard
2.81447	0.510224	standard
2.83211	1.00037	standard
2.84975	0.514611	standard
3.79334	0.514611	standard
3.81098	1.00038	standard
3.82862	0.510225	standard
7.0656	0.375256	standard
7.08487	0.562893	standard
7.08784	0.60195	standard
7.10665	0.451104	standard
7.26711	0.458088	standard
7.28138	0.493671	standard
7.28961	0.430662	standard
7.30377	0.381192	standard
2.81804	0.50958	standard
2.83216	1.0	standard
2.84628	0.513088	standard
3.79676	0.514464	standard
3.81093	0.999997	standard
3.825	0.511211	standard
7.07002	0.386276	standard
7.08542	0.578521	standard
7.08766	0.608452	standard
7.10275	0.447226	standard
7.2705	0.453138	standard
7.2819	0.489015	standard
7.28857	0.439626	standard
7.29991	0.392004	standard
2.82042	0.512528	standard
2.83221	1.00086	standard
2.84395	0.51139	standard
3.79909	0.512527	standard
3.81088	1.00086	standard
3.82262	0.511392	standard
7.07282	0.390242	standard
7.08561	0.575449	standard
7.08759	0.605164	standard
7.10015	0.442811	standard
7.27283	0.448457	standard
7.28232	0.485664	standard
7.28784	0.44583	standard
7.2973	0.398068	standard
2.8221	0.51256	standard
2.83221	1.00097	standard
2.84232	0.512559	standard
3.80077	0.512583	standard
3.81088	1.00116	standard
3.82089	0.512959	standard
7.07489	0.397016	standard
7.08585	0.583109	standard
7.0875	0.60507	standard
7.0983	0.440881	standard
7.27459	0.448106	standard
7.28273	0.486253	standard
7.28744	0.449905	standard
7.29555	0.403232	standard
2.82279	0.512883	standard
2.83221	1.00133	standard
2.84162	0.512882	standard
3.80147	0.512882	standard
3.81088	1.00133	standard
3.82029	0.512883	standard
7.07574	0.394693	standard
7.08595	0.581911	standard
7.08748	0.602403	standard
7.09756	0.435931	standard
7.27525	0.442559	standard
7.28285	0.481252	standard
7.28722	0.448279	standard
7.29479	0.40141	standard
2.82339	0.511408	standard
2.83221	0.998544	standard
2.84103	0.511407	standard
3.80201	0.512173	standard
3.81083	1.0	standard
3.8197	0.511181	standard
7.07644	0.39608	standard
7.08605	0.584821	standard
7.0874	0.607998	standard
7.09685	0.43634	standard
7.27578	0.440795	standard
7.2829	0.478541	standard
7.28707	0.447115	standard
7.29416	0.401992	standard
2.82438	0.51138	standard
2.83221	0.998016	standard
2.84009	0.512133	standard
3.80295	0.511139	standard
3.81083	1.0	standard
3.81866	0.51237	standard
7.07754	0.399064	standard
7.08603	0.5785	standard
7.08737	0.59953	standard
7.09576	0.431741	standard
7.27677	0.439697	standard
7.28309	0.478871	standard
7.28677	0.452179	standard
7.29308	0.407346	standard
2.82478	0.511155	standard
2.83221	0.997789	standard
2.83964	0.511155	standard
3.8034	0.512259	standard
3.81083	1.0	standard
3.81826	0.51226	standard
7.07805	0.400761	standard
7.08607	0.577686	standard
7.0874	0.59279	standard
7.09535	0.430025	standard
7.27723	0.439394	standard
7.28323	0.479906	standard
7.28664	0.455282	standard
7.29262	0.409411	standard
2.82517	0.51087	standard
2.83226	1.0	standard
2.83929	0.512364	standard
3.80374	0.51087	standard
3.81083	1.0	standard
3.81787	0.512364	standard
7.07854	0.401909	standard
7.08617	0.580293	standard
7.0874	0.595258	standard
7.09496	0.431069	standard
7.27757	0.437936	standard
7.28326	0.477497	standard
7.2866	0.453968	standard
7.29228	0.409268	standard
2.82681	0.511984	standard
2.83226	0.999825	standard
2.83771	0.511984	standard
3.80538	0.512007	standard
3.81083	1.0	standard
3.81623	0.510255	standard
7.08048	0.412506	standard
7.08638	0.598238	standard
7.08719	0.611112	standard
7.09303	0.42759	standard
7.27921	0.43102	standard
7.28359	0.472128	standard
7.28618	0.462593	standard
7.29055	0.420539	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Fluorophenethyl alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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