Steffen Thomas

Author's posts

Jul 01

13C chemical shift calculations

Previously, I’ve offered a simple increment system for various aromatic systems within my spectroscopic tools. Now, I’ve fulfilled a long-held desire and created my own method for calculating [13]C chemical shifts for all types of organic compounds. The basis is my devised DCode, an alternative to HOSE code. Crucially, the DCode is stereoselective from the …

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Apr 23

Basic Course in structural analytics

I have a german quiz with around 200 Questions about NMR, MS und IR- Spectroscopy. This quiz uses quiz-academy and the webclient should be automaticaly use the browser language. Please report problems or errors to me (steffen@sthomas.de). Individual Parts can you find using the menü on the top of this page!

Nov 12

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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Apr 12

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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Apr 12

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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