4-Fluoroaniline

Simulation outputs:

InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

Parameter

Value

Field strength

600.01(MHz)

RMSD of the fit

0.03794

Temperature

298 K

7.4

InChI

InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

Note 1

9,10?11,12

Additional coupling constants

Spin	Coupling constant
9	9.652
10	9.652
11	6.529
12	6.529

Sample description:

Compound	Type	Concentration
4-Fluoroaniline	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

	9	10	11	12
9	6.968	1.5	6.995	0
10	0	6.968	0	6.995
11	0	0	6.813	1.5
12	0	0	0	6.813

Spectra

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

PPM	Amplitude	Peak Type
6.80246	0.552138	standard
6.81298	1.00003	standard
6.82375	0.601059	standard
6.95472	0.567346	standard
6.96861	0.769309	standard
6.9816	0.510779	standard
6.78819	1.0	standard
6.97492	0.885401	standard
7.21079	0.174234	standard
6.80152	0.985894	standard
6.8557	1.0	standard
6.89781	0.98275	standard
7.1246	0.261543	standard
6.80213	0.767623	standard
6.88347	1.0	standard
6.97929	0.618541	standard
7.08211	0.258183	standard
6.80385	0.769294	standard
6.88408	1.0	standard
6.97944	0.616586	standard
7.06828	0.276524	standard
6.74804	0.377637	standard
6.80533	0.85682	standard
6.88573	1.0	standard
6.97856	0.683683	standard
7.05737	0.323422	standard
6.78041	0.506677	standard
6.81106	1.00001	standard
6.84414	0.660843	standard
6.92974	0.637065	standard
6.97222	0.776939	standard
7.01047	0.457542	standard
6.79153	0.529101	standard
6.81226	1.00002	standard
6.83403	0.62816	standard
6.94205	0.59915	standard
6.97028	0.770682	standard
6.99576	0.483983	standard
6.79703	0.540805	standard
6.81266	1.00003	standard
6.82887	0.61398	standard
6.94838	0.582791	standard
6.96948	0.76657	standard
6.9886	0.497613	standard
6.80034	0.547312	standard
6.8129	1.0	standard
6.82584	0.606589	standard
6.95223	0.57346	standard
6.96899	0.766629	standard
6.98442	0.505888	standard
6.80246	0.552138	standard
6.81298	1.00003	standard
6.82375	0.601059	standard
6.95472	0.567347	standard
6.96861	0.769294	standard
6.9816	0.510779	standard
6.80401	0.554295	standard
6.81303	1.00004	standard
6.82225	0.598819	standard
6.95659	0.564156	standard
6.96854	0.76817	standard
6.97962	0.513645	standard
6.80468	0.555695	standard
6.81308	1.00003	standard
6.82166	0.597132	standard
6.95732	0.562277	standard
6.96853	0.765419	standard
6.97878	0.514722	standard
6.80521	0.557157	standard
6.81308	1.00002	standard
6.82111	0.595941	standard
6.958	0.560831	standard
6.96846	0.764343	standard
6.9781	0.516754	standard
6.80608	0.55968	standard
6.8131	1.0	standard
6.82024	0.593087	standard
6.95912	0.559345	standard
6.96841	0.763328	standard
6.97697	0.520126	standard
6.80645	0.560082	standard
6.81314	1.00015	standard
6.81994	0.59305	standard
6.95958	0.561062	standard
6.96841	0.766813	standard
6.9765	0.521417	standard
6.80679	0.560576	standard
6.81314	1.00017	standard
6.81959	0.591431	standard
6.95999	0.555516	standard
6.96829	0.763539	standard
6.97607	0.522944	standard
6.80833	0.565484	standard
6.8132	1.0	standard
6.81811	0.586766	standard
6.96176	0.545152	standard
6.96812	0.770327	standard
6.97421	0.523213	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:

4-Fluoroaniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help