Steffen Thomas

Author's posts

Link SciFinder-N and ACDLabs ChemSketch

A question asked again and again is, how can ChemSketch and SciFinder-N be effectively linked? Here is my way: Draw structure in ChemSketch Generate SMILES code and copy it to the clipboard Press the Draw button in the SciFInder-N structure search Copy the SMILES code in the upper right corner of the input line and …

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Valin (Val, V)

NMR- Data [1] of valine: Atom Typ chemical shift [ppm]1 Random Coil chem. shift 3 Random Coil chem. shift 4 average σ5 entries2 H H  8.28 0.687 55381  8.03  8.02 Hα H  4.172 0.646 42441  4.12  4.44 Hβ H  1.976 0.474 39770  2.08  2.06 Hγ1 H  0.82 0.35 39325  0.94  0.97 Hγ2 H  0.80 0.462 38582  0.93 …

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Tyrosine (Tyr, Y)

NMR- data [1] of tyrosine: Atom Atomtyp chemical shift [ppm]1 Random Coil chem. shift3 Random Coil chem. shift4 average standard deviation entries2 H H  8.304 0.739 25862  8.12  8.10 Hα H  4.615 0.569 19854  4.55  4.84 Hβ2 H  2.893 0.487 18588  3.03  3.05 Hβ3 H  2.831 0.505 18171  2.98  2.89 Hδ1 H  6.913 0.387 16267 …

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Tryptophan (Trp, W)

NMR- data [1] of tryptophan: Atom Atomtyp chemical shift [ppm]1 Random Coil chem. shift 3 Random Coil chem. shift 4 average standard deviatiom entries2 H H  8.28 0.93 10154  8.25  8.09 Hα H  4.682 0.54 7779  4.66  4.99 Hβ2 H  3.174 0,355 7384  3.29  3.32 Hβ3 H  3.112 0.374 7181  3.27  3.16 Hδ1 H  7.126 …

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Threonine (Thr, T)

NMR- data [1] of threonine: Atom Atomtyp chemical shift [ppm]1 Random Coil chem. shift3 Random Coil chem. shift 4 average standard deviation entrie2 H H  8.244 1.139 44831  8.15  8.15 Hα H  4.458 0.556 34443  4.35  4.61 Hβ H  4.172 0.837 31798  4.24  4.11 Hγ1 H  5.311 1.322 1227  –  – Hγ2 H  1.139 0.331 …

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