Raw NMR Data Files for New Polycyclic Compounds from Benzyne Reactions

239.5 MB of raw NMR data files for new compounds synthesized via hexadehydro-Diels-Alder reactions. The dataset, published by Thomas Hoye on figshare, contains data for polycyclic products with helical topologies derived from reactions of vinyl-substituted arenes with benzynes. The work highlights complex, atom-economical cascade reactions forming up to five new rings.

Use Cases

• Validate computational NMR predictions based on experimental spectra for complex polycyclic structures.
• Study reaction mechanisms and product formation based on the described ene reactions, [2+2] cycloadditions, and autoxidation events.
• Train machine learning models for spectral assignment based on raw NMR data from novel helical compounds.

Strengths

• Dataset size is 239.5 MB, indicating a substantial collection of raw NMR files.
• Data is associated with a detailed abstract describing specific chemical reactions and product complexity.
• License is CC-BY-4.0, permitting broad reuse with attribution.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Thomas Hoye via figshare.

Collection Method

Experimental data from benzyne reactions and NMR spectroscopy, as described in the abstract.

Freshness

Last updated 2026-06-03 20:43:36; freshness should be verified.