cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nhxsmeatcrwypk-rojlcikysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C32H26N2O5/c1-37-20-14-12-19(13-15-20)34-30(36)23-9-5-7-11-25(23)32(34)18-31(24-10-6-4-8-22(24)29(35)33-31)26-16-21(38-2)17-27(39-3)28(26)32/h4-17H,18H2,1-3H3,(H,33,35)/t31-,32-/m1/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nhxsmeatcrwypk-rojlcikysa-n.1
title: rac-(1S,3'R)-4',6'-dimethoxy-2''-(4-methoxyphenyl)-2'H-dispiro[isoindoline-1,1'-indene-3',1''-isoindoline]-3,3''-dione
title: InChI=1S/C32H26N2O5/c1-37-20-14-12-19(13-15-20)34-30(36)23-9-5-7-11-25(23)32(34)18-31(24-10-6-4-8-22(24)29(35)33-31)26-16-21(38-2)17-27(39-3)28(26)32/h4-17H,18H2,1-3H3,(H,33,35)/t31-,32-/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/C32H26N2O5/c1-37-20-14-12-19(13-15-20)34-30(36)23-9-5-7-11-25(23)32(34)18-31(24-10-6-4-8-22(24)29(35)33-31)26-16-21(38-2)17-27(39-3)28(26)32/h4-17H,18H2,1-3H3,(H,33,35)/t31-,32-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N1C(=O)c2c([C@]31C[C@@]1(c4c3c(OC)cc(c4)OC)NC(=O)c3c1cccc3)cccc2, 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-45758

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0001007 | thin-layer chromatography (TLC)
 
 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/jgpwtfkowrdrbe-zhcxbkrasa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26+/m0/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/jgpwtfkowrdrbe-zhcxbkrasa-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)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(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)
DOI: 10.14272/jgpwtfkowrdrbe-zhcxbkrasa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/jgpwtfkowrdrbe-zhcxbkrasa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/jgpwtfkowrdrbe-zhcxbkrasa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/jgpwtfkowrdrbe-zhcxbkrasa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/jgpwtfkowrdrbe-zhcxbkrasa-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)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(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)
DOI: 10.14272/jgpwtfkowrdrbe-zhcxbkrasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jgpwtfkowrdrbe-zhcxbkrasa-n.1
title: N-((1S,2S,3S)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)benzamide
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,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/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1ccccc1)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-46024

 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: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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 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/jgpwtfkowrdrbe-zhcxbkrasa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C26H24N2O4/c1-15-23(27-24(29)16-9-5-4-6-10-16)22-20(13-17(31-2)14-21(22)32-3)26(15)19-12-8-7-11-18(19)25(30)28-26/h4-15,23H,1-3H3,(H,27,29)(H,28,30)/t15-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-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+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-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+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-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+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-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+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
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+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-n.1
title: N-((1S,2S,3S)-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+/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/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+/m0/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-46136

 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:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0001007 | thin-layer chromatography (TLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 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-ohxaejizsa-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+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-n/chmo0001007
title: thin-layer chromatography (TLC) ()
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+/m0/s1

description: dataset for thin-layer chromatography (TLC)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
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+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/kocqlrvvuznbmk-ohxaejizsa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
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+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0000779
title: polarimetry (optical rotation measurement) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for polarimetry (optical rotation measurement)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/fgpdwkcdlhhvmz-bgrxrsncsa-n.1
title: N-((1S,2S,3S)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)-4-methylbenzamide
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/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/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1ccc(cc1)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-46125

 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:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000779 | polarimetry (optical rotation measurement)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/fgpdwkcdlhhvmz-bgrxrsncsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H26N2O4/c1-15-9-11-17(12-10-15)25(30)28-24-16(2)27(20-8-6-5-7-19(20)26(31)29-27)21-13-18(32-3)14-22(33-4)23(21)24/h5-14,16,24H,1-4H3,(H,28,30)(H,29,31)/t16-,24-,27+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0000779
title: polarimetry (optical rotation measurement) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for polarimetry (optical rotation measurement)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)