Scalable and Green Extraction of Enantiopure Sparteine from Lupinus Species: A Comparative E-Factor Studyhttps://doi.org/10.26165/JUELICH-DATA/HIC98ESowa, PhilippLoehrer, MarcoBeers, AshleyOphoven, VeraHenßen, BirgitKlein, Andreas SebastianPietruszka, JörgClassen, ThomasJülich DATA2026-05-192026-05-19T09:44:19Z<h1>Repository Preface</h1> <p>This repository contains curated chemical data and computational resources for several lupin alkaloids. Below is a summary of the primary compounds, their molecular formulas, sample identifiers (GC‑MS), and SMILES strings.</p> <hr> <h2>Compound Summary</h2> <dl> <dt><b>Name:</b> lupanine</dt> <dd><b>Molecular Formula:</b> C15H24N2O<br> <b>Sample Identifier (GC‑MS):</b> PSO0001_E22 Lupanine<br> <b>SMILES Code:</b> <code>O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4</code></dd> <dt><b>Name:</b> sparteine</dt> <dd><b>Molecular Formula:</b> C15H26N2<br> <b>Sample Identifier (GC‑MS):</b> PSO0003_Sparteine<br> <b>SMILES Code:</b> <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1</code></dd> <dt><b>Name:</b> 13α‑hydroxylupanine</dt> <dd><b>Molecular Formula:</b> C15H24N2O2<br> <b>Sample Identifier (GC‑MS):</b> PSO0001_ABE49_13α‑Hydroxylupanine<br> <b>SMILES Code:</b> <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O</code></dd> <dt><b>Name:</b> 12,13‑anhydrolupanine</dt> <dd><b>Molecular Formula:</b> C15H22N2O<br> <b>Sample Identifier (GC‑MS):</b> PSO0015_V07 SF 9‑11<br> <b>SMILES Code:</b> <code>O=C1CCCC2N1CC3CC2CN4C3C=CCC4</code></dd> <dt><b>Name:</b> 13,14‑anhydrolupanine</dt> <dd><b>Molecular Formula:</b> C15H22N2O<br> <b>Sample Identifier (GC‑MS):</b> PSO0015_V07 SF 5‑6<br> <b>SMILES Code:</b> <code>O=C1CCCC2N1CC3CC2CN4C3CC=CC4</code></dd> </dl> <hr> <h2>Available Data</h2> <ul> <li>Compound metadata (name, formula, GC‑MS identifier, SMILES) as listed above.</li> <li>Computational foundations for Environmental‑Factors (E+) located in the following folders: <ul> <li>Lupinus_albus</li> <li>Lupinus_angustifolius</li> <li>Lupinus_mutabilis</li> </ul> </li> <li>NMR spectra for the dehydro‑lupanine isomers stored in the <code>NMR</code> folder: <ul> <li>12,13‑dehydrolupanine</li> <li>13,14‑dehydrolupanine</li> </ul> </li> </ul>Chemistryalkaloidssustainable chemistrylupinE-factorsparteineClassen, Thomas2026-05-04CC0CC0 Waiver