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Melting Point Profile of Organic Molecules and the 3D molecular assemblage of a case-study molecule in the mp region (Reproducibility Information)
These datasets comprise a comprehensive stepwise build-up of a melting point model set on the combined use of MOLMAP codification approach of organic molecules and the Random Forest algorithm. The res
DataCite Commons2026-02-06 更新80
1H nuclear magnetic resonance spectroscopy (1H NMR) ()
dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.31–8.29 (m, 2H), 7.77 (d, J = 8.4 Hz, 2H), 6.33 (s, 1H), 5.46 (t, J = 6.2 Hz, 1H
DataCite Commons2024-02-14 更新70
1H nuclear magnetic resonance spectroscopy (1H NMR) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 12.66 (s, 1H), 11.49 (s, 1H), 7.49 (d, J = 8.8 Hz, 1H), 7.00 (d, J = 1.6 Hz, 1H), 6.82 (s,
DataCite Commons2023-07-31 更新90
Classics_b-Thujon
This dataset contains NMR spectra obtained for the sample -Classics_b-Thujon date: 2006-08-22T10:46:38.000Z isFt: false name: Classics_b-Thujon/1 phc0: 134.8027 phc1: -3.2 type: NMR FID DECIM: 64 aqMo
DataCite Commons2024-06-17 更新70
