cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n.1
title: N-((1S,2S,3S)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)thiophene-2-carboxamide
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/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/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1cccs1)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-46592

 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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000779 | polarimetry (optical rotation measurement)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 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/gdlziocmgmixmq-kyeghigrsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.15468/dl.ezgsjs
title: Occurrence Download

description: A dataset containing 16952 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "OccurrenceStatus is Present",
 "TaxonKey is Gunnera tinctoria (Molina) Mirb."
 ]
}

 The dataset includes 16952 records from 83 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012491-241107131044228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0000779
title: polarimetry (optical rotation measurement) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for polarimetry (optical rotation measurement)
DOI: 10.14272/vbwhprbmtjbbbq-zdhdxaszsa-n.1
title: N-((1S,2S,3S)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)propionamide
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/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/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: CCC(=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-46603

 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:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000779 | polarimetry (optical rotation measurement)
 
 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/vbwhprbmtjbbbq-zdhdxaszsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/arjoxduyrciffo-bcbcifqvsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H26N2O4/c1-17(25(32-3)27-23(29)18-11-5-4-6-12-18)26(21-15-9-10-16-22(21)31-2)20-14-8-7-13-19(20)24(30)28-26/h4-17,25H,1-3H3,(H,27,29)(H,28,30)/t17-,25?,26+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/arjoxduyrciffo-bcbcifqvsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C26H26N2O4/c1-17(25(32-3)27-23(29)18-11-5-4-6-12-18)26(21-15-9-10-16-22(21)31-2)20-14-8-7-13-19(20)24(30)28-26/h4-17,25H,1-3H3,(H,27,29)(H,28,30)/t17-,25?,26+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/arjoxduyrciffo-bcbcifqvsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H26N2O4/c1-17(25(32-3)27-23(29)18-11-5-4-6-12-18)26(21-15-9-10-16-22(21)31-2)20-14-8-7-13-19(20)24(30)28-26/h4-17,25H,1-3H3,(H,27,29)(H,28,30)/t17-,25?,26+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/arjoxduyrciffo-bcbcifqvsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H26N2O4/c1-17(25(32-3)27-23(29)18-11-5-4-6-12-18)26(21-15-9-10-16-22(21)31-2)20-14-8-7-13-19(20)24(30)28-26/h4-17,25H,1-3H3,(H,27,29)(H,28,30)/t17-,25?,26+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/arjoxduyrciffo-bcbcifqvsa-n.1
title: rac-N-((2R)-1-methoxy-2-((R)-1-(2-methoxyphenyl)-3-oxoisoindolin-1-yl)propyl)benzamide
title: InChI=1S/C26H26N2O4/c1-17(25(32-3)27-23(29)18-11-5-4-6-12-18)26(21-15-9-10-16-22(21)31-2)20-14-8-7-13-19(20)24(30)28-26/h4-17,25H,1-3H3,(H,27,29)(H,28,30)/t17-,25?,26+/m0/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/C26H26N2O4/c1-17(25(32-3)27-23(29)18-11-5-4-6-12-18)26(21-15-9-10-16-22(21)31-2)20-14-8-7-13-19(20)24(30)28-26/h4-17,25H,1-3H3,(H,27,29)(H,28,30)/t17-,25?,26+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COC([C@@H]([C@]1(NC(=O)c2c1cccc2)c1ccccc1OC)C)NC(=O)c1ccccc1, 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-45993

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 207.0 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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)
 
 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/arjoxduyrciffo-bcbcifqvsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C26H26N2O4/c1-17(25(32-3)27-23(29)18-11-5-4-6-12-18)26(21-15-9-10-16-22(21)31-2)20-14-8-7-13-19(20)24(30)28-26/h4-17,25H,1-3H3,(H,27,29)(H,28,30)/t17-,25?,26+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0001007
title: thin-layer chromatography (TLC) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for thin-layer chromatography (TLC)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0001151
title: 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0002399
title: 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/amhhpaazagbynq-yjgrucbdsa-n.1
title: rac-N-((2R,3S,4S)-3-methyl-6-oxo-2-phenyl-2,3,4,6-tetrahydropyrido[2,1-a]isoindol-4-yl)benzamide
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/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/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: O=C(c1ccccc1)N[C@@H]1[C@@H](C)[C@@H](C=C2N1C(=O)c1c2cccc1)c1ccccc1, 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-45746

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 237.5 - 238.2 (°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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0002399 | 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC)
 
 CHMO:0001007 | thin-layer chromatography (TLC)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001151 | 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/amhhpaazagbynq-yjgrucbdsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/abtitjanebuoom-zhacjkmwsa-n.1
title: (E)-3-hydroxy-3-styrylisoindolin-1-one
title: InChI=1S/C16H13NO2/c18-15-13-8-4-5-9-14(13)16(19,17-15)11-10-12-6-2-1-3-7-12/h1-11,19H,(H,17,18)/b11-10+

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/C16H13NO2/c18-15-13-8-4-5-9-14(13)16(19,17-15)11-10-12-6-2-1-3-7-12/h1-11,19H,(H,17,18)/b11-10+, and canonical SMILES descriptor[cheminf_000007]: O=C1NC(c2c1cccc2)(O)/C=C/c1ccccc1, 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-45731

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 149.0 - 151.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0001007 | thin-layer chromatography (TLC)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/abtitjanebuoom-zhacjkmwsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C16H13NO2/c18-15-13-8-4-5-9-14(13)16(19,17-15)11-10-12-6-2-1-3-7-12/h1-11,19H,(H,17,18)/b11-10+

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)