Supplementary figures and tables from "NMR-Based Metabolomic Profiling Of Peganum Harmala L. Reveals Dynamic Variations Derived From Different Growth Stages" from NMR-based metabolomic profiling of <i>Peganum harmala</i> L. reveals dynamic variations between different growth stages

Plot design for sampling;Xinjiang changji region climate data in 2014;Identification and relative quantification of principal metabolites;1D and 2D NMR spectra of samples; Permutation test model validation plots

Raw data ( 1H NMR specra) obtained from polar metabolite extraction of Peganum harmala L. from NMR-based metabolomic profiling of <i>Peganum harmala</i> L. reveals dynamic variations between different growth stages

variable bins were normalized to the whole spectral area and 20 samples data were listed in this file

Identification of Oxaphenalenone Ketals from the Ascomycete Fungus <i>Neonectria</i> sp.

Neonectrolides B–E (<b>4</b>–<b>7</b>), four new oxaphenalenone ketals incorporating the new furo­[2,3-<i>b</i>]­isochromeno­[3,4,5-<i>def</i>]­chromen-11­(6a<i>H</i>)-one skeleton, were isolated from the fermentation extract of the ascomycete fungus <i>Neonectria</i> sp. in an in-depth investigation guided by HPLC fingerprint and a cytotoxicity assay. The previously identified oxaphenalenone spiroketal neonectrolide A (<b>1</b>) and its putative biosynthetic precursors (<b>2</b> and <b>3</b>) were also reisolated in the current work. The structures of <b>4</b>–<b>7</b> were primarily elucidated by interpretation of NMR spectroscopic data, and the absolute configurations were deduced by electronic circular dichroism calculations. Compound <b>6</b> showed cytotoxic effects against four of the six human tumor cell lines tested. Biosynthetically, compounds <b>4</b>–<b>7</b> could be derived via the Diels–Alder reaction cascades starting from derivatives of the co-isolated metabolites <b>2</b> and <b>3</b>

Cembranoids from the Soft Coral Sinularia rigida with Antifouling Activities

Chemical examination of the soft coral Sinularia rigida resulted in the isolation of 12 new cembranoids, namely, sinulariols T–Z₅ (<b>1</b>–<b>12</b>), together with a known analogue, <b>13</b>. Their structures were determined on the basis of 1D and 2D NMR (COSY, HSQC, HMBC, and NOESY) spectroscopic analyses in association with MS and IR data. Compounds <b>7</b> and <b>13</b> showed potent antifouling activity for the inhibition against the barnacle Balanus amphitrite and moderate inhibition against Bugula neritina. The primary structure–activity relationship is discussed