A computer-based system for elucidation of molecular structure is described for the branched alkanes, based upon (13)C nuclear magnetic resonance data. All possible structures of a given carbon content are exhaustively generated in a DENDRAL-like manner, and scored according to the fit of their predicted spectral characteristics to those of the "unknown" alkane. The technique may be generalized...

A structure elucidation strategy combining X-ray Absorption Spectroscopy (XAS) and Density Functional Theory (DFT) is demonstrated and reveals the existence of the [Tc=O](2+) moiety.

An efficient and stereocontrolled synthetic strategy towards the synthesis of montanine-like alkaloids was developed. Our results suggest that the structure elucidation for natural montabuphine needs further elaboration.

The isolation, biological properties and structure elucidation of a sixteen-membered macrocyclic lactone antibiotic, designated A26771B (1), obtained from Penicillium turbatum are discussed.

Cell suspensions of Marchantia polymorpha hydrogenate progesterone to 5alpha-pregnane-3,20-dione. Structure elucidation of the product was achieved by comprehensive NMR analyses.

We describe the synthesis and the structure elucidation of Sr(3)P(6)O(6)N(8), a novel, highly condensed layered phosphate.

The structure of unknown compounds present in herbal products was elucidated using liquid chromatography-electrospray ionization-mass spectrometry, direct-infusion electrospray ionization-mass spectrometry, and nuclear magnetic resonance. Compounds 1-3 were identified as sildenafil analogues, 1 bearing an N-ethylpiperazine moiety instead of an N-methylpiperazine, and an acetyl group instead of ...

There is much confusion of thought over the precise definition of the term automation. It is unfortunately often used to describe any procedure by means of which human effort is diminished. There is however the tendency to define automation as the regulated control and internal selfchecking of a process by feed-back of information. The process involved may be an analytical procedure or the proc...

The fortuitous modification of a quinoline-proline-piperazine side chain linked to a steroid in the presence of lithium (trimethylsilyl) acetylide has generated an unknown product that is more active than its precursor. After having characterized two β-enaminones (two-carbon homologation compounds) that were generated from a simplified model side chain, we have identified the unknown product as...