1D and 2D Nuclear Magnetic Resonance spectra raw data for the compounds huajiaosimuline and related synthetic and natural pyranoquinolones.

Introduction In the context of natural product synthesis, spectroscopic information has been collected for six compounds of the pyranoquinolone alkaloid type. These include Huajiaosimuline and Simulansine, alkaloids isolated from the species Zanthoxylum simulans, and four synthetic derivatives of novel structure. Dataset content and file organization This dataset contains the chemical structures of the six compounds (all in the single .tif file) with the corresponding names assigned. In addition, within the compressed files (.rar) corresponding to each compound described, the raw data of all the NMR experiments performed can be found, organized in folders with their respective code: NMR_1D_1H for the 1H NMR experiment; NMR_1D_13C for the 13C NMR experiment; NMR_2D_COSY for the 2D NMR experiment, COSY; NMR_2D_HSQC_DEPT for the 2D NMR experiment, HSQC-DEPT; NMR_2D_HMBC for the 2D NMR experiment, HMBC; and NMR_1D_19F for the 19F NMR experiment. Methodological information NMR spectra were acquired on a Bruker Avance-300 DPX spectrometer at 300 MHz for 1H and 75 MHz for 13C using CDCl3 as the solvent and tetramethylsilane (TMS) as internal standard. Further methodological information is available in the Readme.txt file. Value of the data: This dataset provides novel and detailed information on synthesized pyranoquinolones, including both natural products and analogues, along with their molecular structures and NMR spectral properties. The data complement and expand upon previously reported spectral information, making it a valuable resource for researchers in spectroscopy, medicinal chemistry, and natural products, as it facilitates the identification and structural assignment of related compounds with medicinal potential