cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.6760979
title: Greenhouse gas dynamics in river networks fragmented by drying and damming

description: River fragmentation by drying and damming is occurring more frequently in the Anthropocene, yet there is limited research about its effects on greenhouse gas (GHG) fluxes. These fragmented rivers have the potential to be important sources of GHGs to the atmosphere through both similar and dissimilar mechanisms. Our objective was to review the literature of the individual and the interactive effects of fragmentation by drying and damming on GHG fluxes in river networks, identifying the magnitudes and drivers of CO2, methane (CH4), and N2O flux rates. We conducted a systematic search of studies addressing the separate and interactive effects of drying and damming on GHG fluxes from running waters. The search was primarily conducted using Web of Science for studies published from 1900 to January 2021. For the 42 studies about rivers impacted by drying, 54 about damming, and 6 about their interactive effects, we collected a suite of qualitative and quantitative information. The major proximal drivers of GHG emissions in river networks impacted by drying were sediment moisture, sediment temperature, sediment organic matter content and sediment texture. In networks impacted by damming, the major proximal drivers were water temperature, dissolved oxygen, and chlorophyll ɑ. We found research lacking in non-arid climates for drying, and on small water retention structures for damming. We propose a conceptual model where the spatial distribution of fragmentation is the principle driver of GHG fluxes at the network scale. 
description: Fragmentation; River network; Drying; Damming; Greenhouse gases
DOI: 10.5281/zenodo.6760980
title: Greenhouse gas dynamics in river networks fragmented by drying and damming

description: River fragmentation by drying and damming is occurring more frequently in the Anthropocene, yet there is limited research about its effects on greenhouse gas (GHG) fluxes. These fragmented rivers have the potential to be important sources of GHGs to the atmosphere through both similar and dissimilar mechanisms. Our objective was to review the literature of the individual and the interactive effects of fragmentation by drying and damming on GHG fluxes in river networks, identifying the magnitudes and drivers of CO<sub>2</sub>, methane (CH<sub>4</sub>), and N<sub>2</sub>O flux rates. We conducted a systematic search of studies addressing the separate and interactive effects of drying and damming on GHG fluxes from running waters. The search was primarily conducted using Web of Science for studies published from 1900 to January 2021. For the 42 studies about rivers impacted by drying, 54 about damming, and 6 about their interactive effects, we collected a suite of qualitative and quantitative information. The major proximal drivers of GHG emissions in river networks impacted by drying were sediment moisture, sediment temperature, sediment organic matter content and sediment texture. In networks impacted by damming, the major proximal drivers were water temperature, dissolved oxygen, and chlorophyll ɑ. We found research lacking in non-arid climates for drying, and on small water retention structures for damming. We propose a conceptual model where the spatial distribution of fragmentation is the principle driver of GHG fluxes at the network scale.
description: Fragmentation; River network; Drying; Damming; Greenhouse gases
DOI: 10.5281/zenodo.7431750
title: Greenhouse gas dynamics in river networks fragmented by drying and damming

description: River fragmentation by drying and damming is occurring more frequently in the Anthropocene, yet there is limited research about its effects on greenhouse gas (GHG) fluxes. These fragmented rivers have the potential to be important sources of GHGs to the atmosphere through both similar and dissimilar mechanisms. Our objective was to review the literature of the individual and the interactive effects of fragmentation by drying and damming on GHG fluxes in river networks, identifying the magnitudes and drivers of CO<sub>2</sub>, methane (CH<sub>4</sub>), and N<sub>2</sub>O flux rates. We conducted a systematic search of studies addressing the separate and interactive effects of drying and damming on GHG fluxes from running waters. The search was primarily conducted using Web of Science for studies published from 1900 to January 2021. For the 42 studies about rivers impacted by drying, 54 about damming, and 6 about their interactive effects, we collected a suite of qualitative and quantitative information. The major proximal drivers of GHG emissions in river networks impacted by drying were sediment moisture, sediment temperature, sediment organic matter content and sediment texture. In networks impacted by damming, the major proximal drivers were water temperature, dissolved oxygen, and chlorophyll ɑ. We found research lacking in non-arid climates for drying, and on small water retention structures for damming. We propose a conceptual model where the spatial distribution of fragmentation is the principle driver of GHG fluxes at the network scale.
description: Fragmentation; River network; Drying; Damming; Greenhouse gases
DOI: 10.5281/zenodo.10391628
title: Downsampled AnnData input file - Galaxy Training Material

description: Downsampled input dataset for the Single Cell Data Formats Conversion tutorial on Galaxy Training Network.
DOI: 10.5281/zenodo.10391629
title: Downsampled AnnData input file - Galaxy Training Material

description: Downsampled input dataset for the Single Cell Data Formats Conversion tutorial on Galaxy Training Network.
DOI: 10.14272/szddbjuckxvglq-fygpsgdnsa-n.1
title: rac-tert-butyl ((1R,2R,3R)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)carbamate
title: InChI=1S/C24H28N2O5/c1-13-20(25-22(28)31-23(2,3)4)19-17(11-14(29-5)12-18(19)30-6)24(13)16-10-8-7-9-15(16)21(27)26-24/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t13-,20-,24+/m1/s1

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C24H28N2O5/c1-13-20(25-22(28)31-23(2,3)4)19-17(11-14(29-5)12-18(19)30-6)24(13)16-10-8-7-9-15(16)21(27)26-24/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t13-,20-,24+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@]1(NC(=O)c3c1cccc3)[C@@H]([C@H]2NC(=O)OC(C)(C)C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-37416

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 230.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/szddbjuckxvglq-fygpsgdnsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C24H28N2O5/c1-13-20(25-22(28)31-23(2,3)4)19-17(11-14(29-5)12-18(19)30-6)24(13)16-10-8-7-9-15(16)21(27)26-24/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t13-,20-,24+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C24H28N2O5 424.1998; found 424.2011.
DOI: 10.14272/szddbjuckxvglq-fygpsgdnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H28N2O5/c1-13-20(25-22(28)31-23(2,3)4)19-17(11-14(29-5)12-18(19)30-6)24(13)16-10-8-7-9-15(16)21(27)26-24/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t13-,20-,24+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.83 (s, 1H), 7.69 (d, J = 7.5 Hz, 1H), 7.64 (td, J = 7.5, 1.2 Hz, 1H), 7.53 (t, J = 7.4 Hz, 1H), 7.33 (d, J = 7.5 Hz, 1H), 6.93 (d, J = 9.7 Hz, 1H), 6.46 (d, J = 2.1 Hz, 1H), 5.58 (d, J = 2.0 Hz, 1H), 4.96 (t, J = 9.2 Hz, 1H), 3.74 (s, 3H), 3.55 (s, 3H), 2.78–2.66 (m, 1H), 1.45 (s, 9H), 0.76 (d, J = 7.0 Hz, 3H).
DOI: 10.14272/szddbjuckxvglq-fygpsgdnsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C24H28N2O5/c1-13-20(25-22(28)31-23(2,3)4)19-17(11-14(29-5)12-18(19)30-6)24(13)16-10-8-7-9-15(16)21(27)26-24/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t13-,20-,24+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 427 (22), 426 (90), 425 (100) [M+H]+, 424 (7), 369 (5), 309 (5), 308 (6).
DOI: 10.14272/szddbjuckxvglq-fygpsgdnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H28N2O5/c1-13-20(25-22(28)31-23(2,3)4)19-17(11-14(29-5)12-18(19)30-6)24(13)16-10-8-7-9-15(16)21(27)26-24/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t13-,20-,24+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 168.3, 161.1, 157.1, 155.4, 149.5, 145.4, 132.6, 132.2, 128.5, 124.3, 122.5, 122.4, 99.1, 98.7, 77.2, 70.8, 58.1, 55.3, 55.3, 50.5, 28.3 (3C), 10.3.
DOI: 10.14272/szddbjuckxvglq-fygpsgdnsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H28N2O5/c1-13-20(25-22(28)31-23(2,3)4)19-17(11-14(29-5)12-18(19)30-6)24(13)16-10-8-7-9-15(16)21(27)26-24/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t13-,20-,24+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3406 (w), 2970 (w), 1738 (vs), 1715 (vs), 1684 (vs), 1612 (w), 1591 (m), 1494 (s), 1468 (m), 1449 (m), 1434 (m), 1388 (m), 1377 (m), 1365 (s), 1351 (vs), 1319 (vs), 1229 (vs), 1218 (vs), 1205 (m), 1164 (s), 1152 (vs), 1092 (w), 1075 (m), 1048 (w), 1039 (w), 1023 (w), 1011 (w), 991 (m), 978 (w), 941 (w), 903 (w), 883 (w), 856 (w), 843 (w), 776 (m), 766 (w), 752 (m), 735 (m), 720 (s), 590 (w), 582 (w), 530 (w) cm–1.
DOI: 10.14272/fpgofnanycizrq-brbpodbzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.95 (s, 1H), 8.64 (d, J = 9.3 Hz, 1H), 7.90–7.84 (m, 2H), 7.75–7.63 (m, 2H), 7.51 (dq, J = 18.1, 6.9 Hz, 5H), 6.49 (d, J = 2.1 Hz, 1H), 5.64 (t, J = 8.8 Hz, 1H), 5.58 (d, J = 2.0 Hz, 1H), 3.66 (s, 3H), 3.55 (s, 3H), 2.83 (q, J = 7.5 Hz, 1H), 1.59 (dp, J = 14.7, 7.3 Hz, 1H), 1.30 (dp, J = 14.9, 7.5 Hz, 1H), 0.51 (t, J = 7.4 Hz, 3H).
DOI: 10.14272/fpgofnanycizrq-brbpodbzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 168.3, 165.9, 161.3, 157.1, 150.5, 146.1, 135.4, 132.4, 132.2, 130.8, 128.5, 128.2 (2C), 127.2 (2C), 123.8, 122.7, 122.6, 99.2, 98.5, 70.9, 57.0, 56.1, 55.5, 55.4, 20.8, 12.3.
DOI: 10.14272/fpgofnanycizrq-brbpodbzsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3406 (w), 3199 (m), 3103 (w), 3082 (w), 2972 (w), 2960 (w), 2929 (w), 2875 (w), 1694 (vs), 1657 (vs), 1598 (s), 1581 (w), 1512 (vs), 1487 (s), 1468 (m), 1454 (m), 1424 (w), 1339 (s), 1298 (s), 1271 (m), 1249 (w), 1225 (m), 1196 (s), 1142 (vs), 1092 (w), 1072 (m), 1041 (m), 1022 (w), 926 (w), 825 (m), 796 (w), 728 (vs), 702 (s), 652 (m), 635 (w), 580 (m), 545 (s), 530 (s), 503 (w) cm–1.
DOI: 10.14272/fpgofnanycizrq-brbpodbzsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C27H26N2O4 442.1893; found 442.1910.
DOI: 10.14272/fpgofnanycizrq-brbpodbzsa-n.1
title: rac-N-((1R,2R,3R)-2-ethyl-4,6-dimethoxy-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)benzamide
title: InChI=1S/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m1/s1

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@]1(NC(=O)c3c1cccc3)[C@@H]([C@H]2NC(=O)c1ccccc1)CC, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-37423

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 220.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/fpgofnanycizrq-brbpodbzsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 887 (11), 886 (20), 885 (21) [2M+H]+, 446 (6), 445 (31), 444 (79), 443 (100) [M+H]+, 323 (7), 322 (10), 120 (5).
DOI: 10.14272/kocqlrvvuznbmk-sotsvmsqsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C27H26N2O5/c1-15-24(28-25(30)16-9-11-17(32-2)12-10-16)23-21(13-18(33-3)14-22(23)34-4)27(15)20-8-6-5-7-19(20)26(31)29-27/h5-15,24H,1-4H3,(H,28,30)(H,29,31)/t15-,24-,27+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 462 (7), 461 (28), 460 (90), 459 (100) [M+H]+, 310 (12), 309 (79), 308 (94), 307 (11), 270 (35), 269 (52), 268 (19), 157 (7), 153 (6), 152 (17), 135 (9).
DOI: 10.14272/kocqlrvvuznbmk-sotsvmsqsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H26N2O5/c1-15-24(28-25(30)16-9-11-17(32-2)12-10-16)23-21(13-18(33-3)14-22(23)34-4)27(15)20-8-6-5-7-19(20)26(31)29-27/h5-15,24H,1-4H3,(H,28,30)(H,29,31)/t15-,24-,27+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C27H26N2O5 458.1842; found 458.1866.
DOI: 10.14272/kocqlrvvuznbmk-sotsvmsqsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H26N2O5/c1-15-24(28-25(30)16-9-11-17(32-2)12-10-16)23-21(13-18(33-3)14-22(23)34-4)27(15)20-8-6-5-7-19(20)26(31)29-27/h5-15,24H,1-4H3,(H,28,30)(H,29,31)/t15-,24-,27+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6, [2.50 ppm], ppm) δ = 8.93 (s, 1H), 8.49 (d, J = 9.1 Hz, 1H), 7.92–7.85 (m, 2H), 7.73 (d, J = 7.5 Hz, 1H), 7.70–7.64 (m, 1H), 7.56 (t, J = 7.4 Hz, 1H), 7.42 (d, J = 7.6 Hz, 1H), 7.06–6.99 (m, 2H), 6.51 (d, J = 2.1 Hz, 1H), 5.67 (d, J = 2.1 Hz, 1H), 5.58 (t, J = 8.7 Hz, 1H), 3.83 (s, 3H), 3.66 (s, 3H), 3.58 (s, 3H), 2.94–2.82 (m, 1H), 0.81 (d, J = 6.9 Hz, 3H).
DOI: 10.14272/kocqlrvvuznbmk-sotsvmsqsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H26N2O5/c1-15-24(28-25(30)16-9-11-17(32-2)12-10-16)23-21(13-18(33-3)14-22(23)34-4)27(15)20-8-6-5-7-19(20)26(31)29-27/h5-15,24H,1-4H3,(H,28,30)(H,29,31)/t15-,24-,27+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6, [39.52 ppm], ppm) δ = 168.3, 165.7, 161.4, 161.3, 157.1, 149.4, 145.8, 132.7, 132.2, 129.1 (2C), 128.6, 127.4, 123.9, 122.6, 122.5, 113.4 (2C), 99.3, 98.9, 71.2, 56.8, 55.5, 55.4, 55.3, 51.3, 10.5.
DOI: 10.14272/kocqlrvvuznbmk-sotsvmsqsa-n.1
title: rac-N-((1R,2R,3R)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)-4-methoxybenzamide
title: InChI=1S/C27H26N2O5/c1-15-24(28-25(30)16-9-11-17(32-2)12-10-16)23-21(13-18(33-3)14-22(23)34-4)27(15)20-8-6-5-7-19(20)26(31)29-27/h5-15,24H,1-4H3,(H,28,30)(H,29,31)/t15-,24-,27+/m1/s1

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C27H26N2O5/c1-15-24(28-25(30)16-9-11-17(32-2)12-10-16)23-21(13-18(33-3)14-22(23)34-4)27(15)20-8-6-5-7-19(20)26(31)29-27/h5-15,24H,1-4H3,(H,28,30)(H,29,31)/t15-,24-,27+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)C(=O)N[C@H]1c2c(OC)cc(cc2[C@@]2([C@@H]1C)NC(=O)c1c2cccc1)OC, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-37348

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 230.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/kocqlrvvuznbmk-sotsvmsqsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C27H26N2O5/c1-15-24(28-25(30)16-9-11-17(32-2)12-10-16)23-21(13-18(33-3)14-22(23)34-4)27(15)20-8-6-5-7-19(20)26(31)29-27/h5-15,24H,1-4H3,(H,28,30)(H,29,31)/t15-,24-,27+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3280 (w), 3188 (w), 3072 (w), 2959 (w), 1697 (vs), 1625 (vs), 1604 (vs), 1531 (s), 1499 (vs), 1464 (s), 1438 (m), 1425 (w), 1345 (s), 1328 (vs), 1318 (vs), 1305 (vs), 1291 (m), 1258 (vs), 1219 (s), 1199 (w), 1191 (w), 1174 (s), 1141 (s), 1108 (w), 1082 (w), 1069 (w), 1045 (s), 1026 (s), 969 (w), 941 (w), 842 (s), 812 (w), 789 (w), 770 (vs), 755 (vs), 720 (w), 695 (w), 656 (w), 629 (m), 613 (w), 600 (w), 583 (s), 570 (m), 525 (w), 503 (w) cm–1.
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)18-13-21(31-2)22(32-3)14-20(18)26(15)19-12-8-7-11-17(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm) δ = 7.95 (dd, J = 7.2, 1.8 Hz, 2H), 7.78–7.72 (m, 1H), 7.59–7.52 (m, 1H), 7.52–7.38 (m, 4H), 7.27 (s, 1H), 7.04–6.97 (m, 2H), 6.88 (s, 1H), 6.43 (s, 1H), 5.72 (t, J = 9.1 Hz, 1H), 3.77 (s, 3H), 3.59 (s, 3H), 2.69 (dq, J = 9.2, 6.9 Hz, 1H), 0.85 (d, J = 6.9 Hz, 3H).
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)18-13-21(31-2)22(32-3)14-20(18)26(15)19-12-8-7-11-17(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26-/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3236 (w), 3062 (w), 2963 (w), 2929 (w), 1694 (vs), 1651 (vs), 1648 (vs), 1604 (w), 1578 (w), 1537 (s), 1534 (s), 1499 (vs), 1491 (vs), 1465 (s), 1455 (m), 1411 (w), 1344 (m), 1308 (s), 1291 (vs), 1228 (s), 1205 (m), 1188 (w), 1149 (m), 1138 (m), 1103 (m), 1088 (m), 1051 (vs), 1025 (vs), 1003 (vs), 936 (w), 856 (m), 820 (m), 805 (m), 786 (w), 759 (vs), 700 (vs), 668 (m), 659 (s), 643 (m), 632 (m), 625 (m), 616 (m), 612 (m), 599 (s), 560 (s), 557 (s), 545 (m), 532 (m), 523 (m), 517 (m), 513 (m), 507 (m), 503 (m) cm–1.