Nuclear magnetic resonance (NMR) data for two new dimeric sesquiterpenoid compounds isolated from Inulae Flos. The dataset supports a published study validating a data-science-integrated drug discovery approach. Author Joo-Won Nam contributed the data via Harvard Dataverse in April 2026.
Use Cases
- Validate PASS prediction models using the NMR spectra and cytotoxicity results for compounds 1 and 2.
- Benchmark quantum mechanics-assisted structure elucidation methods against the provided NMR and ECD experimental data.
- Train classifiers to identify cytotoxic sesquiterpenoids using features derived from the molecular networking and isolation process.
Strengths
- Data supports validation of in silico predictions with in vitro cytotoxicity results for 7 compounds.
- Includes NMR data elucidated using quantum mechanics-based analyses like HiFSA and GIAO calculations.
Limitations
- Dataset size is unspecified; likely contains only NMR data for two new compounds.
- No sample data or column descriptions are provided, limiting immediate analysis.
- Cytotoxicity data is reported as inhibitory rates at a single dose (10 μM), lacking full dose-response curves.
Provenance
- Source
- Harvard Dataverse.
- Collection Method
- Molecular-networking-guided isolation from methanol extract, followed by NMR, MS, and ECD experiments.
- Time Range
- null
- Freshness
- null
- Geography
- null