Mass: 446.462 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C24H25F3N2O3
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Sample state
Spectrometer-ID
Type
1
1
1
isotropic
1
2D 1H-1H NOESY
1
2
2
isotropic
1
2D 1H-1H NOESY
1
3
3
isotropic
1
2D 1H-1H NOESY
1
4
2
isotropic
2
2D 1H-1H NOESY
1
5
3
isotropic
2
2D 1H-1H NOESY
1
6
2
isotropic
1
2D 1H-1H TOCSY
1
7
2
isotropic
1
2D 1H-1H COSY
1
8
3
isotropic
1
2D 1H-1H TOCSY
1
9
3
isotropic
1
2D 1H-1H COSY
1
10
4
isotropic
1
3D 13C half-filtered NOESY
1
11
5
isotropic
3
2D 1H-1H TOCSY
1
12
5
isotropic
3
2D 1H-1H NOESY
1
13
5
isotropic
3
2D 1H-1H COSY
1
14
5
isotropic
3
2D 1H-13C HSQC
1
15
5
isotropic
3
2D 1H-13C HMBC
1
16
6
isotropic
1
1D1H
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Sample preparation
Details
Type
Solution-ID
Contents
Label
Solvent system
solution
1
0.3 mM DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), 25 mM D11- TRIS, 50 mM potassium chloride, 90% H2O/10% D2O
FreePu22
90% H2O/10% D2O
solution
2
0.125 mM DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), 0.25 mM (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine, 25 mM D11- TRIS, 50 mM potassium chloride, 90% H2O/10% D6-DMSO
Pu22:DC34=1:2water
90% H2O/10% D6-DMSO
solution
3
0.25 mM DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), 0.50 mM (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine, 25 mM D11- TRIS, 50 mM potassium chloride, 90% D2O/10% D6-DMSO
Pu22:DC34=1:2D2O
90% D2O/10% D6-DMSO
solution
4
0.25 mM DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), 0.5 mM selective 13C-labeling (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine, 25 mM TRIS, 50 mM potassium chloride, 90% D2O/10% D6-DMSO
Pu22:13C-DC34=1:2 D2O
90% D2O/10% D6-DMSO
solution
5
0.5 mM (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine, 25 mM D11- TRIS, 50 mM potassium chloride, 90% D2O/10% D6-DMSO
DC34free
90% D2O/10% D6-DMSO
solution
6
0.1 mM DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), 0.05-0.6 mM (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine, 25 mM D11- TRIS, 50 mM potassium chloride, 90% H2O/10% D6-DMSO
Titration
90% H2O/10% D6-DMSO
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Conc. range (mg/ml)
Solution-ID
0.3mM
DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')
naturalabundance
1
25mM
TRIS
D11-
1
50mM
potassiumchloride
naturalabundance
1
.125mM
DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')