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Characterization data (1H NMR, 13C NMR, αD and HRMS) for diterpenes

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DataCite Commons2026-04-17 更新2026-05-07 收录
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https://redu.unicamp.br/citation?persistentId=doi:10.25824/redu/N4GYC4
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The dataset contains spectroscopic data of 1H NMR, 13C and HRMS for the pure diterpene compounds synthesized through the PhD thesis. These data were used to elucidate the chemical structures for the new compounds and also to confirm the structures of the known molecules and compare them with the literature available data. 1H and proton-decoupled 13C NMR spectra were recorded at 400 MHz (1H) and 100 MHz (13C), and 500 MHz (1H) and 125 MHz (13C). Chemical shifts (δ) are reported in ppm using residual undeuterated solvent signals as internal standards (CHCl3 at 7.26 ppm, MeOH at 3.31 for 1H NMR spectra and CDCl3 at 77.1 ppm, CD3OD at 49.0 ppm for 13C NMR spectra). In case of C5D5N, TMS was used as internal standard in 0.00 ppm. Multiplicity data are reported as follows: s = singlet, d = doublet, t = triplet, br s = broad singlet, br d = broad doublet, dd = doublet of doublets, dt = doublet of triplets, td = triplet of doublets, ddd = doublet of doublet of doublets, and m = multiplet. The multiplicity is followed by the coupling constant(s) in Hz and integration. The values of coupling constants were measured directly in 1H NMR spectra. High-resolution mass spectrometry (HRMS) was measured using electrospray ionization (ESI). Optical rotations were measured on a polarimeter with a sodium lamp using a 1.0 cm cell and are reported as follows: [𝛼]𝐷 𝑇 (°C) (c (g/100 mL), solvent).
提供机构:
Repositório de Dados de Pesquisa da Unicamp
创建时间:
2026-01-21
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