cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.5973574
title: Files

description: Files
DOI: 10.5281/zenodo.5595400
title: Files

description: Files
DOI: 10.5517/ccdc.csd.cc2987vp
title: CCDC 2123092: Experimental Crystal Structure Determination

description: Related Article: Yajie Yang, Yilin Zhu, Liqiang Yin, Lu Cheng, Chengyu Wang, Yanzhong Li|2022|Org.Lett.|24|966|doi:10.1021/acs.orglett.1c04332
DOI: 10.5517/ccdc.csd.cc2987zt
title: CCDC 2123096: Experimental Crystal Structure Determination

description: Related Article: Yajie Yang, Yilin Zhu, Liqiang Yin, Lu Cheng, Chengyu Wang, Yanzhong Li|2022|Org.Lett.|24|966|doi:10.1021/acs.orglett.1c04332
DOI: 10.5517/ccdc.csd.cc2987xr
title: CCDC 2123094: Experimental Crystal Structure Determination

description: Related Article: Yajie Yang, Yilin Zhu, Liqiang Yin, Lu Cheng, Chengyu Wang, Yanzhong Li|2022|Org.Lett.|24|966|doi:10.1021/acs.orglett.1c04332
DOI: 10.5517/ccdc.csd.cc29880w
title: CCDC 2123097: Experimental Crystal Structure Determination

description: Related Article: Yajie Yang, Yilin Zhu, Liqiang Yin, Lu Cheng, Chengyu Wang, Yanzhong Li|2022|Org.Lett.|24|966|doi:10.1021/acs.orglett.1c04332
DOI: 10.5517/ccdc.csd.cc2988gb
title: CCDC 2123111: Experimental Crystal Structure Determination

description: Related Article: Yajie Yang, Yilin Zhu, Liqiang Yin, Lu Cheng, Chengyu Wang, Yanzhong Li|2022|Org.Lett.|24|966|doi:10.1021/acs.orglett.1c04332
DOI: 10.5517/ccdc.csd.cc298cts
title: CCDC 2123215: Experimental Crystal Structure Determination

description: Related Article: Ozlem Aygun, Anita M. Grześkiewicz, Christina N. Banti, Sotiris K. Hadjikakou, Maciej Kubicki, Ibrahim I. Ozturk|2022|Polyhedron|215|115683|doi:10.1016/j.poly.2022.115683
DOI: 10.5517/ccdc.csd.cc298dmm
title: CCDC 2123240: Experimental Crystal Structure Determination

description: Related Article: Alina E. Saifutiarova, Yuri V. Fedorov, François Maurel, Elena N. Gulakova, Valentina A. Karnoukhova, Olga A. Fedorova|2022|J.Photochem.Photobiol.A:Chem.|427|113804|doi:10.1016/j.jphotochem.2022.113804
DOI: 10.5517/ccdc.csd.cc298dnn
title: CCDC 2123241: Experimental Crystal Structure Determination

description: Related Article: Alina E. Saifutiarova, Yuri V. Fedorov, François Maurel, Elena N. Gulakova, Valentina A. Karnoukhova, Olga A. Fedorova|2022|J.Photochem.Photobiol.A:Chem.|427|113804|doi:10.1016/j.jphotochem.2022.113804
DOI: 10.5517/ccdc.csd.cc298f78
title: CCDC 2123259: Experimental Crystal Structure Determination

description: Related Article: Ozlem Aygun, Anita M. Grześkiewicz, Christina N. Banti, Sotiris K. Hadjikakou, Maciej Kubicki, Ibrahim I. Ozturk|2022|Polyhedron|215|115683|doi:10.1016/j.poly.2022.115683
DOI: 10.5517/ccdc.csd.cc298f89
title: CCDC 2123260: Experimental Crystal Structure Determination

description: Related Article: Ozlem Aygun, Anita M. Grześkiewicz, Christina N. Banti, Sotiris K. Hadjikakou, Maciej Kubicki, Ibrahim I. Ozturk|2022|Polyhedron|215|115683|doi:10.1016/j.poly.2022.115683
DOI: 10.5517/ccdc.csd.cc298f9b
title: CCDC 2123261: Experimental Crystal Structure Determination

description: Related Article: Ozlem Aygun, Anita M. Grześkiewicz, Christina N. Banti, Sotiris K. Hadjikakou, Maciej Kubicki, Ibrahim I. Ozturk|2022|Polyhedron|215|115683|doi:10.1016/j.poly.2022.115683
DOI: 10.5517/ccdc.csd.cc298fbc
title: CCDC 2123262: Experimental Crystal Structure Determination

description: Related Article: Ozlem Aygun, Anita M. Grześkiewicz, Christina N. Banti, Sotiris K. Hadjikakou, Maciej Kubicki, Ibrahim I. Ozturk|2022|Polyhedron|215|115683|doi:10.1016/j.poly.2022.115683
DOI: 10.5517/ccdc.csd.cc298fcd
title: CCDC 2123263: Experimental Crystal Structure Determination

description: Related Article: Ozlem Aygun, Anita M. Grześkiewicz, Christina N. Banti, Sotiris K. Hadjikakou, Maciej Kubicki, Ibrahim I. Ozturk|2022|Polyhedron|215|115683|doi:10.1016/j.poly.2022.115683
DOI: 10.5517/ccdc.csd.cc298xl3
title: CCDC 2123735: Experimental Crystal Structure Determination

description: Related Article: Juan Wang, Shuai Liu, Yangen Huang, Xiu-Hua Xu, Feng-Ling Qing|2022|Chem.Commun.|58|1346|doi:10.1039/D1CC06688A
DOI: 10.5281/zenodo.5979401
title: Supplementary data for "Many-Body van der Waals Interactions in Wet MoS2 Surfaces"

description: Supplementary data for "Many-Body van der Waals Interactions in Wet MoS2 Surfaces"
DOI: 10.5281/zenodo.5971765
title: Supplementary data for "Many-Body van der Waals Interactions in Wet MoS2 Surfaces"

description: Supplementary data for "Many-Body van der Waals Interactions in Wet MoS2 Surfaces"
DOI: 10.5281/zenodo.5948487
title: Human assemblies evaluated in the hifiasm (Hi-C) paper

description: This repository contains all human assemblies evaluated in the paper titled: <strong>Haplotype-resolved assembly of diploid genomes without parental data</strong>. Non-human assemblies are available at 10.5281/zenodo.5953248. "*.DipAsm*" by Garg et al (2020) and "*.PAGS*" by Porubsky et al (2020). The rest of the assemblies were generated by Cheng et al.
DOI: 10.5281/zenodo.5948486
title: Human assemblies evaluated in the hifiasm (Hi-C) paper

description: This repository contains all human assemblies evaluated in the paper titled: <strong>Haplotype-resolved assembly of diploid genomes without parental data</strong>. Non-human assemblies are available at 10.5281/zenodo.5953248. "*.DipAsm*" by Garg et al (2020) and "*.PAGS*" by Porubsky et al (2020). The rest of the assemblies were generated by Cheng et al.
DOI: 10.5517/ccdc.csd.cc26jlzb
title: CCDC 2041752: Experimental Crystal Structure Determination

description: Related Article: Cheng Li, Huawen Huang, Fuhong Xiao, Bin Zhao, Guo-Jun Deng|2022|Org.Chem.Front.|9|822|doi:10.1039/D1QO01669E
DOI: 10.5281/zenodo.5917479
title: Supplementary Data: A peer-to-peer market mechanism incorporating multi-energy coupling and cooperative behaviors

description: This dataset is the supplementary dataset for the case study used in the journal article (https://doi.org/10.1016/j.apenergy.2022.118572): A peer-to-peer market mechanism incorporating multi-energy coupling and cooperative behaviors Before using the dataset, please 1. refer to the article for the details of the data used in the case study, 2. read README.txt for the structure of the dataset. Please also kindly cite the journal article when using the dataset.
DOI: 10.5281/zenodo.5917478
title: Supplementary Data: A peer-to-peer market mechanism incorporating multi-energy coupling and cooperative behaviors

description: This dataset is the supplementary dataset for the case study used in the journal article (https://doi.org/10.1016/j.apenergy.2022.118572): A peer-to-peer market mechanism incorporating multi-energy coupling and cooperative behaviors Before using the dataset, please 1. refer to the article for the details of the data used in the case study, 2. read README.txt for the structure of the dataset. Please also kindly cite the journal article when using the dataset.
DOI: 10.6084/m9.figshare.19114934
title: Olfactory system of Pleuragramma antarcticum - measurements

description: Measurements and counts of brain and olfactory system of the Antarctic silverfish <i>Pleuragramma antarcticum</i>. The number of cell and the percentage of neurons in the olfactory bulbs were evaluated by using the isotropic fractionator technique.As explained in the data set, the size of the brains were measured, while the body size were calculated.
DOI: 10.6084/m9.figshare.19114934.v2
title: Olfactory system of Pleuragramma antarcticum - measurements

description: Measurements and counts of brain and olfactory system of the Antarctic silverfish <i>Pleuragramma antarcticum</i>. The number of cell and the percentage of neurons in the olfactory bulbs were evaluated by using the isotropic fractionator technique.As explained in the data set, the size of the brains were measured, while the body size were calculated.
DOI: 10.6084/m9.figshare.19114934.v1
title: Olfactory system of Pleuragramma antarcticum - measurements

description: Measurements and counts of brain and olfactory system of the Antarctic silverfish <i>Pleuragramma antarcticum</i>. The number of cell and the percentage of neurons in the olfactory bulbs were evaluated by using the isotropic fractionator technique.As explained in the data set, the size of the brains were measured, while the body size were calculated.
DOI: 10.5517/ccdc.csd.cc28djz6
title: CCDC 2097428: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28dk08
title: CCDC 2097429: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28dk19
title: CCDC 2097430: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28dk3c
title: CCDC 2097432: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28dk4d
title: CCDC 2097433: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28dk6g
title: CCDC 2097435: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28dk7h
title: CCDC 2097436: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28dk8j
title: CCDC 2097437: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28dk2b
title: CCDC 2097431: Experimental Crystal Structure Determination

description: Related Article: Daniel Rixson, Güneş Günay Sezer, Emre Alp, Mary F. Mahon, Andrew D. Burrows|2022|CrystEngComm|24|863|doi:10.1039/D1CE01284C
DOI: 10.5517/ccdc.csd.cc28lpf0
title: CCDC 2103332: Experimental Crystal Structure Determination

description: Related Article:  Faezeh Makhlooghiazad, Luke A. O’Dell, Luca Porcarelli, Craig Forsyth, Nurul Quazi, Mousa Asadi, Oliver Hutt, David Mecerreyes, Maria Forsyth, Jennifer M. Pringle|2021|Nat.Mater|21|228|doi:10.1038/s41563-021-01130-z
DOI: 10.5517/ccdc.csd.cc28t2gn
title: CCDC 2109471: Experimental Crystal Structure Determination

description: Related Article: Garrett L. Reinhard, Selvakumar Jayaraman, Joshua W. Prybil, Jonathan F. Arambula, Kuppuswamy Arumugam|2022|Dalton Trans.|51|1533|doi:10.1039/D1DT03174K
DOI: 10.5517/ccdc.csd.cc28t2hp
title: CCDC 2109472: Experimental Crystal Structure Determination

description: Related Article: Garrett L. Reinhard, Selvakumar Jayaraman, Joshua W. Prybil, Jonathan F. Arambula, Kuppuswamy Arumugam|2022|Dalton Trans.|51|1533|doi:10.1039/D1DT03174K
DOI: 10.5517/ccdc.csd.cc28t2jq
title: CCDC 2109473: Experimental Crystal Structure Determination

description: Related Article: Garrett L. Reinhard, Selvakumar Jayaraman, Joshua W. Prybil, Jonathan F. Arambula, Kuppuswamy Arumugam|2022|Dalton Trans.|51|1533|doi:10.1039/D1DT03174K
DOI: 10.5517/ccdc.csd.cc28ql4r
title: CCDC 2107074: Experimental Crystal Structure Determination

description: Related Article: Ming-Shang Liu, Hai-Wu Du, Wei Shu|2022|Chemical Science|13|1003|doi:10.1039/D1SC06577G
DOI: 10.5517/ccdc.csd.cc28txyz
title: CCDC 2110292: Experimental Crystal Structure Determination

description: Related Article: Ming-Shang Liu, Hai-Wu Du, Wei Shu|2022|Chemical Science|13|1003|doi:10.1039/D1SC06577G
DOI: 10.5517/ccdc.csd.cc28v39k
title: CCDC 2110458: Experimental Crystal Structure Determination

description: Related Article: Ming-Shang Liu, Hai-Wu Du, Wei Shu|2022|Chemical Science|13|1003|doi:10.1039/D1SC06577G
DOI: 10.5517/ccdc.csd.cc28v9r6
title: CCDC 2110658: Experimental Crystal Structure Determination

description: Related Article: Arpan Mondal, Sanjit Konar|2022|Dalton Trans.|51|1464|doi:10.1039/D1DT03678E
DOI: 10.5517/ccdc.csd.cc28v9s7
title: CCDC 2110659: Experimental Crystal Structure Determination

description: Related Article: Arpan Mondal, Sanjit Konar|2022|Dalton Trans.|51|1464|doi:10.1039/D1DT03678E
DOI: 10.6084/m9.figshare.19126979
title: Guarana Methylxanthine and Polyphenols

description: The data are HPLC output of methylxanthine and polyphenol quantification from fruits and leaves of 18 guarana cultivars (n=3).
DOI: 10.6084/m9.figshare.19126979.v1
title: Data_grn_mxt_phenol.xlsx

description: The data are HPLC output of methylxanthine and polyphenol quantification from fruits and leaves of 18 guarana cultivars (n=3).
DOI: 10.6084/m9.figshare.19127012
title: Supplemental Files 22-25

description: Four metagenome-assembled genomes from the North Pond submarine aquifer, original published here: https://www.nature.com/articles/ismej2017187
DOI: 10.6084/m9.figshare.19127012.v1
title: Supplemental Files 22-25

description: Four metagenome-assembled genomes from the North Pond submarine aquifer, original published here: https://www.nature.com/articles/ismej2017187
DOI: 10.6084/m9.figshare.19127009
title: Supplemental File 21

description: Spreadsheet summary detailing the results of the binning program MetaBAT when run on a simulated metagenome.
DOI: 10.6084/m9.figshare.19127009.v1
title: Supplemental File 21

description: Spreadsheet summary detailing the results of the binning program MetaBAT when run on a simulated metagenome.
DOI: 10.14272/qhpwslmbylnjlg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H24O2/c1-22(2,3)25-21(24)23(4)14-19(23)20-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)20/h5-13,19H,14H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.60 (d, J = 9.2 Hz, 1H, HAr), 8.38 (s, 1H, HAr), 8.25–8.22 (m, 1H, HAr), 8.00 (m, 2H, HAr), 7.51–7.41 (m, 4H, HAr), 3.28–3.19 (m, 1H, HCpr), 2.32 (dd, J = 9.3, 4.2 Hz, 1H, HCpr), 1.61 (s, 9H, C(CH3)3), 1.31 (dd, J = 7.4, 4.2 Hz, 1H, HCpr), 0.70 (s, 3H, CH3). The spectrum contains H-grease as impurities.
DOI: 10.14272/qhpwslmbylnjlg-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C23H24O2/c1-22(2,3)25-21(24)23(4)14-19(23)20-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)20/h5-13,19H,14H2,1-4H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap) HRMS (ESI+, [M+Na]+, C23H24O2Na) calcd.: 355.1669; found: 355.1655.
DOI: 10.14272/qhpwslmbylnjlg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H24O2/c1-22(2,3)25-21(24)23(4)14-19(23)20-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)20/h5-13,19H,14H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 175.3 (Cq, CCH3CO)), 132.3 (Cq, CAr), 132.1 (Cq, CAr), 131.4 (Cq, CAr), 131.3 (Cq, CAr), 130.0 (Cq, CAr), 129.3 (+, CH, CAr), 128.9 (+, CH, CAr), 127.0 (+, CH, CAr), 125.8, 125.7 (+, CH, CAr), 125.6 (+, CH, CAr), 125.3 (+, CH, CAr), 125.2 (+, CH, CAr), 124.9 (+, CH, CAr), 80.7 (Cq, CCH3), 29.9, 28.4 (+, CH3, CCH3), 27.0 (+, CH, CCpr), 26.6 (Cq, CCprCH3CO), 24.4 (–, CH2, CCpr), 16.1 (+, CH3, CCH3CO).
DOI: 10.14272/qhpwslmbylnjlg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H24O2/c1-22(2,3)25-21(24)23(4)14-19(23)20-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)20/h5-13,19H,14H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3053 (vw), 3004 (vw), 2975 (w), 2932 (w), 1710 (vs), 1633 (vw), 1601 (vw), 1509 (vw), 1477 (w), 1456 (w), 1390 (w), 1367 (m), 1349 (w), 1322 (w), 1307 (m), 1278 (w), 1255 (w), 1221 (vw), 1145 (vs), 1102 (w), 1081 (vw), 1044 (w), 1018 (vw), 953 (w), 932 (vw), 918 (vw), 894 (w), 853 (w), 817 (w), 795 (w), 748 (s), 477 (w) cm–1.
DOI: 10.14272/qhpwslmbylnjlg-uhfffaoysa-n.1
title: C23H24O2
title: InChI=1S/C23H24O2/c1-22(2,3)25-21(24)23(4)14-19(23)20-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)20/h5-13,19H,14H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C23H24O2/c1-22(2,3)25-21(24)23(4)14-19(23)20-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)20/h5-13,19H,14H2,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) electrospray ionisation quadrupole detection (ESI Q Trap) infrared absorption spectroscopy (IR)
DOI: 10.6084/m9.figshare.19127003
title: Supplemental Files 2-20

description: FASTA files containing contigs corresponding to the individual genomes extracted from the simulated metagenome using SprayNPray. Each file contains contigs originating from the genome whose name is included in the file name.
DOI: 10.6084/m9.figshare.19127003.v1
title: Supplemental Files 2-20

description: FASTA files containing contigs corresponding to the individual genomes extracted from the simulated metagenome using SprayNPray. Each file contains contigs originating from the genome whose name is included in the file name.
DOI: 10.6084/m9.figshare.19126997
title: Supplemental File 1

description: SprayNPray results of a simulated metagenome. This summary file has been modified from the raw SprayNPray output (first column manually inserted) to demonstrate the effectiveness of SprayNPray to reveal closest taxonomic affiliation of each contig
DOI: 10.6084/m9.figshare.19126997.v1
title: Supplemental File 1

description: SprayNPray results of a simulated metagenome. This summary file has been modified from the raw SprayNPray output (first column manually inserted) to demonstrate the effectiveness of SprayNPray to reveal closest taxonomic affiliation of each contig
DOI: 10.6084/m9.figshare.19127018
title: Supplemental Files 26-28

description: SprayNPray summary output files detailing compositional data and top taxonomic hits to Pseudomonas isolate genomes. Each file contains contigs that are clearly associated with contaminants (e.g. Serratia).
DOI: 10.6084/m9.figshare.19127018.v1
title: Supplemental Files 26-28

description: SprayNPray summary output files detailing compositional data and top taxonomic hits to Pseudomonas isolate genomes. Each file contains contigs that are clearly associated with contaminants (e.g. Serratia).
DOI: 10.14272/linlprgbvjjucx-uhfffaoysa-n.1
title: C16H22O3
title: InChI=1S/C16H22O3/c1-3-4-10-18-14-11-16(14,2)15(17)19-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H22O3/c1-3-4-10-18-14-11-16(14,2)15(17)19-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) electron ionisation mass spectrometry (EI-MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/linlprgbvjjucx-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C16H22O3/c1-3-4-10-18-14-11-16(14,2)15(17)19-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, %) m/z = 262 (2) [M]+, 171 (12) [M–C7H7]+, 91 (100) [C7H7]+.HRMS (EI, [M]+, C16H22O3) calc.: 262.1563; found: 292.1566.
DOI: 10.14272/linlprgbvjjucx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H22O3/c1-3-4-10-18-14-11-16(14,2)15(17)19-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 174.5 (Cq, CCH3C(O)), 136.4 (Cq, CAr), 128.7 (+, 2C, CH, CAr), 128.2 (+, CH, CAr), 127.9 (+, 2C, CH, CAr), 71.5 (–, CH2, OCH2), 66.4, 64.4 (+, CH, CCpr), 31.8 9 (–, CH2), 24.8 (Cq, CCprCH3C(O)), 22.3 (–, CH2, CCpr), 19.5 (–, CH2), 14.0 (+, CH3), 12.4 (+, CH3). The spectrum contains 6% impurities according to 1H NMR.
DOI: 10.14272/linlprgbvjjucx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H22O3/c1-3-4-10-18-14-11-16(14,2)15(17)19-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.40–7.30 (m, 5H, HAr), 5.10 (s, 2H, CH2), 3.63 (dd, J = 7.2, 4.5 Hz, 1H, HCpr), 3.49 (m, 2H, CH2), 1.60–1.52 (m, 2H, CH2), 1.49–1.44 (m, 1H, HCpr), 1.41–1.33 (m, 5H, CH3, CH2), 0.92 (t, J = 7.4 Hz, 3H, CH3), 0.85 (dd, J = 5.5, 4.5 Hz, 1H, HCpr). The spectrum contains 6% impurities.
DOI: 10.14272/linlprgbvjjucx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H22O3/c1-3-4-10-18-14-11-16(14,2)15(17)19-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2959 (w), 2935 (w), 2895 (w), 2873 (w), 1715 (vs), 1497 (w), 1456 (m), 1434 (w), 1377 (w), 1350 (m), 1336 (w), 1317 (w), 1302 (m), 1273 (s), 1231 (w), 1190 (m), 1146 (vs), 1108 (vs), 1071 (m), 1058 (m), 1023 (s), 977 (w), 948 (w), 904 (w), 894 (w), 861 (w), 826 (w), 806 (w), 768 (w), 748 (m), 734 (s), 697 (vs), 637 (vw), 599 (w), 585 (w), 524 (w), 517 (w), 456 (vw) cm–1.
DOI: 10.14272/gatkpnfmgmtacx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H22N.2C10H8N2.F6P.Ru/c1-2-18-28-27(3-1)25-16-14-24(15-17-25)26-19-22-9-8-20-4-6-21(7-5-20)10-12-23(26)13-11-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h1-7,11,13-16,18-19H,8-10,12H2;2*1-8H;;/q;;;-1;+1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CD3CN, ppm) δ = 8.52–8.48 (m, 1H, HAr), 8.47 (dd, J = 8.3, 1.3 Hz, 0.5H, HAr), 8.45–8.39 (m, 1.5H, HAr), 8.27–8.21 (m, 1.5H, HAr), 8.18–8.15 (m, 0.5H, HAr), 8.06–7.89 (m, 4.5H, HAr), 7.88–7.75 (m, 3.5H, HAr), 7.75–7.65 (m, 2H, HAr), 7.57 (t, J = 5.5 Hz, 1H, HAr), 7.47 (qd, J = 5.9, 5.3, 2.7 Hz, 1H, HAr), 7.35–7.23 (m, 2.5H, HAr), 7.19 (ddd, J = 7.2, 5.5, 1.3 Hz, 0.5H, HAr), 6.88 (q, J = 7.9, 7.5 Hz, 1H, HAr), 6.68 (d, J = 23.6 Hz, 1H, HAr), 6.57 (ddd, J = 7.8, 4.5, 1.9 Hz, 1H, HAr), 6.53–6.41 (m, 3H, HAr), 6.37 (d, J = 1.8 Hz, 1H, HAr), 6.33 (dd, J = 7.9, 1.9 Hz, 1H, HAr), 6.16 (d, J = 1.8 Hz, 0.5H, HAr), 6.06 (dd, J = 7.8, 1.9 Hz, 0.5H, HAr), 6.00 (dd, J = 7.8, 1.9 Hz, 0.5H, HAr), 5.94 (dd, J = 7.8, 1.9 Hz, 0.5H, HAr), 3.36–3.20 (m, 1H, HPc), 3.10–2.93 (m, 3H, HPc), 2.89–2.68 (m, 3H, HPc), 2.46–2.37 (m, 0.5H, HPc), 2.30–2.21 (m, 0.5H, HPc).