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The spectrogram data of quinazoline derivatives containing a dithioacetal moiety
Data in Brief 20 (2018) 1775–1778
Contents lists available at ScienceDirect
Data in Brief journal homepage: www.elsevier.com/locate/dib
Data Article
The spectrogram data of quinazoline derivatives containing a dithioacetal moiety Dandan Xie, Jing Shi, Awei Zhang, Zhiwei Lei, Guangcheng Zu, Yun Fu, Xiuhai Gan, Limin Yin, Baoan Song n, Deyu Hu n State Key Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University, Huaxi District, Guiyang 550025, China
a r t i c l e i n f o
abstract
Article history: Received 21 June 2018 Accepted 23 August 2018
The nuclear magnetic resonance, and high-resolution mass spectrometry of quinazoline derivatives containing a dithioacetal moiety, which was hosted in the research article entitled “Syntheses, antiviral activities and induced resistance mechanisms of novel quinazoline derivatives containing a dithioacetal moiety”. The data include 1H nuclear magnetic resonance (1H NMR), 13C nuclear magnetic resonance (13C NMR), and high-resolution mass spectrometry. In this article, a more comprehensive data interpretation and analysis is explained. & 2018 Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Specifications table Subject area More specific subject area Type of data
n
Organic chemistry pesticide figures
DOI of original article: https://doi.org/10.1016/j.bioorg.2018.06.026 Corresponding authors. E-mail addresses: [email protected] (B. Song), [email protected] (D. Hu).
https://doi.org/10.1016/j.dib.2018.08.085 2352-3409/& 2018 Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
1776
How data was acquired
Data format Experimental factors
Experimental features
Data source location Data accessibility
D. Xie et al. / Data in Brief 20 (2018) 1775–1778
The nuclear magnetic resonance spectra were acquired by JEOLECX500 MHz (JEOL, Tokyo, Japan) or Bruker DPX 400 MHz (Bruker BioSpin GmbH, Rheinstetten, Germany). The high-resolution mass spectrometry was acquired through Thermo Scientific Q Exactive (Thermo Fisher Scientific, Massachusetts, America). Analyzed The quinazoline derivatives were synthesized and purified via chemistry route. The 1H NMR and 13C NMR were acquired by instruments with CDCl3 or dimethyl sulfoxide (DMSO) as the solvent with tetramethylsilane (TMS) as an internal standard, and chemical shifts are expressed in δ (ppm). Through the sharing of nuclear magnetic resonance and highresolution mass spectrometry, the chemical structure of the compounds can be determined. Guiyang city, China The data are included with this article
Value of the data
The data confirmed the correct structure of these first time synthesized compounds 4a-4x. The data as a background for the bioassay and quantitative structure-activity relationship analysis of compounds 4a-4x.
The data severs as a benchmark for other researchers synthesize this type of compound in the future.
1. Data The dataset of this article provide information on the spectra of 22 quinazoline derivatives contain a dithioacetal moiety. The 1HNMR, 13CNMR and HRMS spectra of compound 4a were shown in Figs. 1–3, respectively.
Fig. 1. 1H NMR of Compound 4a.
D. Xie et al. / Data in Brief 20 (2018) 1775–1778
Fig. 2.
1777
13
C NMR of Compound 4a.
Fig. 3. HRMS of Compound 4a.
2. Experimental design, materials and methods The sample was dissolved in the CDCl3 or DMSO-d6 to prepare a solution with a concentration of 5 mmol/L, the 1H NMR and 13C NMR were acquired by instruments with tetramethylsilane (TMS) as an internal standard at room temperature [1,2]. The initial data obtained were analyzed by the Mestrenova 6.2.0 software and the chemical shifts and integral areas of each hydrogen atom and carbon atom were obtained.
1778
D. Xie et al. / Data in Brief 20 (2018) 1775–1778
A trace sample is dissolved in guaranteed methanol and then tested by a Thermo Scientific Q Exactive mass spectrograph. The initial data obtained were analyzed by the Exactive Series 2.4 software.
Acknowledgements This work was supported by the National Natural Science Foundation of China (No. 21562013) and Science and Technology Plan Project of Guizhou Province in China (No. 20154001).
Transparency document. Supporting information Transparency document associated with this article can be found in the online version at https:// doi.org/10.1016/j.dib.2017.11.095.
References [1] G.R. Fulmer, A.J.M. Miller, N.H. Scherden, H.E. Gottlieb, A. Nudelman, B.M. Stoltz, J.E. Bercaw, K.I. Goldberg, NMR Chemical shifts of trace impurities: common laboratory solvents, organics, and gases in deuterated solvents relevant to the organometallic chemis, Organometallics. 29 (2010) 2176–2179. [2] D.A. Skoog, D.M. West, Principles of instrumental analysis, second ed., Saunders College, America, 1980.
Contents lists available at ScienceDirect
Data in Brief journal homepage: www.elsevier.com/locate/dib
Data Article
The spectrogram data of quinazoline derivatives containing a dithioacetal moiety Dandan Xie, Jing Shi, Awei Zhang, Zhiwei Lei, Guangcheng Zu, Yun Fu, Xiuhai Gan, Limin Yin, Baoan Song n, Deyu Hu n State Key Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University, Huaxi District, Guiyang 550025, China
a r t i c l e i n f o
abstract
Article history: Received 21 June 2018 Accepted 23 August 2018
The nuclear magnetic resonance, and high-resolution mass spectrometry of quinazoline derivatives containing a dithioacetal moiety, which was hosted in the research article entitled “Syntheses, antiviral activities and induced resistance mechanisms of novel quinazoline derivatives containing a dithioacetal moiety”. The data include 1H nuclear magnetic resonance (1H NMR), 13C nuclear magnetic resonance (13C NMR), and high-resolution mass spectrometry. In this article, a more comprehensive data interpretation and analysis is explained. & 2018 Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Specifications table Subject area More specific subject area Type of data
n
Organic chemistry pesticide figures
DOI of original article: https://doi.org/10.1016/j.bioorg.2018.06.026 Corresponding authors. E-mail addresses: [email protected] (B. Song), [email protected] (D. Hu).
https://doi.org/10.1016/j.dib.2018.08.085 2352-3409/& 2018 Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
1776
How data was acquired
Data format Experimental factors
Experimental features
Data source location Data accessibility
D. Xie et al. / Data in Brief 20 (2018) 1775–1778
The nuclear magnetic resonance spectra were acquired by JEOLECX500 MHz (JEOL, Tokyo, Japan) or Bruker DPX 400 MHz (Bruker BioSpin GmbH, Rheinstetten, Germany). The high-resolution mass spectrometry was acquired through Thermo Scientific Q Exactive (Thermo Fisher Scientific, Massachusetts, America). Analyzed The quinazoline derivatives were synthesized and purified via chemistry route. The 1H NMR and 13C NMR were acquired by instruments with CDCl3 or dimethyl sulfoxide (DMSO) as the solvent with tetramethylsilane (TMS) as an internal standard, and chemical shifts are expressed in δ (ppm). Through the sharing of nuclear magnetic resonance and highresolution mass spectrometry, the chemical structure of the compounds can be determined. Guiyang city, China The data are included with this article
Value of the data
The data confirmed the correct structure of these first time synthesized compounds 4a-4x. The data as a background for the bioassay and quantitative structure-activity relationship analysis of compounds 4a-4x.
The data severs as a benchmark for other researchers synthesize this type of compound in the future.
1. Data The dataset of this article provide information on the spectra of 22 quinazoline derivatives contain a dithioacetal moiety. The 1HNMR, 13CNMR and HRMS spectra of compound 4a were shown in Figs. 1–3, respectively.
Fig. 1. 1H NMR of Compound 4a.
D. Xie et al. / Data in Brief 20 (2018) 1775–1778
Fig. 2.
1777
13
C NMR of Compound 4a.
Fig. 3. HRMS of Compound 4a.
2. Experimental design, materials and methods The sample was dissolved in the CDCl3 or DMSO-d6 to prepare a solution with a concentration of 5 mmol/L, the 1H NMR and 13C NMR were acquired by instruments with tetramethylsilane (TMS) as an internal standard at room temperature [1,2]. The initial data obtained were analyzed by the Mestrenova 6.2.0 software and the chemical shifts and integral areas of each hydrogen atom and carbon atom were obtained.
1778
D. Xie et al. / Data in Brief 20 (2018) 1775–1778
A trace sample is dissolved in guaranteed methanol and then tested by a Thermo Scientific Q Exactive mass spectrograph. The initial data obtained were analyzed by the Exactive Series 2.4 software.
Acknowledgements This work was supported by the National Natural Science Foundation of China (No. 21562013) and Science and Technology Plan Project of Guizhou Province in China (No. 20154001).
Transparency document. Supporting information Transparency document associated with this article can be found in the online version at https:// doi.org/10.1016/j.dib.2017.11.095.
References [1] G.R. Fulmer, A.J.M. Miller, N.H. Scherden, H.E. Gottlieb, A. Nudelman, B.M. Stoltz, J.E. Bercaw, K.I. Goldberg, NMR Chemical shifts of trace impurities: common laboratory solvents, organics, and gases in deuterated solvents relevant to the organometallic chemis, Organometallics. 29 (2010) 2176–2179. [2] D.A. Skoog, D.M. West, Principles of instrumental analysis, second ed., Saunders College, America, 1980.