cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
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--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-n/chmo0002399
title: 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC) ()
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--13C heteronuclear multiple quantum coherence (13C-1H HMQC)
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-n/chmo0000595.1
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)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 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 169.5, 167.1, 149.8, 149.5, 148.4, 134.7, 134.4, 134.3, 131.8, 131.5, 131.3, 128.3 (2C), 128.3, 127.7 (2C), 123.3, 123.0, 107.2, 105.2, 71.3, 56.6, 55.8, 55.7, 51.5, 11.1.
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-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)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 high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C26H24N2O4 488.1736; found 428.1747.
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-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)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 atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI (m/z): 452 (5), 431 (26), 430 (100) [M+H]+, 429 (92), 327 (11), 326 (11), 309 (19), 308 (21), 229 (6), 228 (8), 178 (5), 105 (5).
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-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)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 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm) δ = 171.2, 167.7, 150.7, 150.3, 148.5, 134.3, 134.2, 134.0, 132.4, 132.0, 130.8, 128.9 (2C), 128.7, 127.3 (2C), 124.0, 123.5, 106.8, 105.2, 72.4, 57.5, 56.3, 56.1, 53.5, 11.9.
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-n/chmo0000593.1
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, DMSO-d6 [2.50 ppm], ppm) δ = 9.10 (s, 1H), 8.99 (d, J = 8.5 Hz, 1H), 8.04–7.97 (m, 2H), 7.76–7.70 (m, 1H), 7.60–7.43 (m, 5H), 7.02 (d, J = 7.4 Hz, 1H), 6.90 (s, 1H), 6.50 (s, 1H), 5.59 (t, J = 9.1 Hz, 1H), 3.74 (s, 3H), 3.62 (s, 3H), 2.89 (dq, J = 10.0, 6.8 Hz, 1H), 0.66 (d, J = 6.8 Hz, 3H). Impurities: 1% dichloromethane.
DOI: 10.14272/gldabfprvojtqo-uvjukzlasa-n.1
title: rac-N-((1S,2R,3R)-5,6-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)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: 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)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, and canonical SMILES descriptor[cheminf_000007]: COc1cc2[C@@H](NC(=O)c3ccccc3)[C@@H]([C@]3(c2cc1OC)NC(=O)c1c3cccc1)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-37470

 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0002399 | 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/gldabfprvojtqo-uvjukzlasa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
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--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fkfcmyzollupmb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H17NO5/c1-21-13-8-10(9-14(22-2)15(13)23-3)17(20)12-7-5-4-6-11(12)16(19)18-17/h4-9,20H,1-3H3,(H,18,19)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 168.5, 152.6 (2C), 150.6, 137.8, 137.1, 132.4, 130.4, 129.0, 122.8, 122.6, 102.9 (2C), 87.4, 60.0, 55.8 (2C).
DOI: 10.14272/fkfcmyzollupmb-uhfffaoysa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C17H17NO5/c1-21-13-8-10(9-14(22-2)15(13)23-3)17(20)12-7-5-4-6-11(12)16(19)18-17/h4-9,20H,1-3H3,(H,18,19)

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 317 (7), 316 (7) [M+H]+, 302 (5), 301 (34), 300 (100), 299 (99), 298 (98) [M-H2O+H]+, 226 (12), 225 (13), 170 (7), 169 (9), 154 (6), 149 (12), 148 (25), 131 (10), 130 (17).
DOI: 10.14272/fkfcmyzollupmb-uhfffaoysa-n.1
title: 3-hydroxy-3-(3,4,5-trimethoxyphenyl)isoindolin-1-one
title: InChI=1S/C17H17NO5/c1-21-13-8-10(9-14(22-2)15(13)23-3)17(20)12-7-5-4-6-11(12)16(19)18-17/h4-9,20H,1-3H3,(H,18,19)

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/C17H17NO5/c1-21-13-8-10(9-14(22-2)15(13)23-3)17(20)12-7-5-4-6-11(12)16(19)18-17/h4-9,20H,1-3H3,(H,18,19), and canonical SMILES descriptor[cheminf_000007]: COc1cc(cc(c1OC)OC)C1(O)NC(=O)c2c1cccc2, 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-37083

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 145.0 (°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: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/fkfcmyzollupmb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H17NO5/c1-21-13-8-10(9-14(22-2)15(13)23-3)17(20)12-7-5-4-6-11(12)16(19)18-17/h4-9,20H,1-3H3,(H,18,19)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.21 (s, 1H), 7.63 (dt, J = 7.3, 1.0 Hz, 1H), 7.54 (td, J = 7.4, 1.3 Hz, 1H), 7.50–7.41 (m, 2H), 6.90 (s, 1H), 6.78 (s, 2H), 3.74 (s, 6H), 3.63 (s, 3H).
DOI: 10.14272/lawvwzkmufwxkr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-hydroxy-3-(2-methoxyphenyl)-2H-isoindol-1-one)
title: InChI=1S/C15H13NO3/c1-19-13-9-5-4-8-12(13)15(18)11-7-3-2-6-10(11)14(17)16-15/h2-9,18H,1H3,(H,16,17)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 168.9, 156.5, 150.8, 132.4, 131.6, 129.5, 129.3, 128.3, 127.7, 121.9, 121.8, 120.0, 112.4, 85.2, 55.5.
DOI: 10.14272/lawvwzkmufwxkr-uhfffaoysa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) (3-hydroxy-3-(2-methoxyphenyl)-2H-isoindol-1-one)
title: InChI=1S/C15H13NO3/c1-19-13-9-5-4-8-12(13)15(18)11-7-3-2-6-10(11)14(17)16-15/h2-9,18H,1H3,(H,16,17)

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 240 (38), 239 (100), 238 (99) [M-H2O+H]+, 237 (77).
DOI: 10.14272/lawvwzkmufwxkr-uhfffaoysa-n.1
title: 3-hydroxy-3-(2-methoxyphenyl)isoindolin-1-one
title: InChI=1S/C15H13NO3/c1-19-13-9-5-4-8-12(13)15(18)11-7-3-2-6-10(11)14(17)16-15/h2-9,18H,1H3,(H,16,17)

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/C15H13NO3/c1-19-13-9-5-4-8-12(13)15(18)11-7-3-2-6-10(11)14(17)16-15/h2-9,18H,1H3,(H,16,17), and canonical SMILES descriptor[cheminf_000007]: COc1ccccc1C1(O)NC(=O)c2c1cccc2, and by the IUPAC name[cheminf_000107]: 3-hydroxy-3-(2-methoxyphenyl)-2H-isoindol-1-one.
 
 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-37088

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 161.4 - 163.4 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/lawvwzkmufwxkr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-hydroxy-3-(2-methoxyphenyl)-2H-isoindol-1-one)
title: InChI=1S/C15H13NO3/c1-19-13-9-5-4-8-12(13)15(18)11-7-3-2-6-10(11)14(17)16-15/h2-9,18H,1H3,(H,16,17)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.80 (s, 1H), 7.89 (d, J = 7.7 Hz, 1H), 7.62 (d, J = 6.9 Hz, 1H), 7.51–7.39 (m, 2H), 7.30 (t, J = 7.6 Hz, 1H), 7.15 (d, J = 7.0 Hz, 1H), 7.00 (t, J = 7.6 Hz, 1H), 6.88 (d, J = 8.2 Hz, 1H), 6.64 (s, 1H), 3.31 (s, 3H).
DOI: 10.14272/myhtupulzgqkpy-uhfffaoysa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) (3-(3,4-dimethoxyphenyl)-3-hydroxy-2H-isoindol-1-one)
title: InChI=1S/C16H15NO4/c1-20-13-8-7-10(9-14(13)21-2)16(19)12-6-4-3-5-11(12)15(18)17-16/h3-9,19H,1-2H3,(H,17,18)

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 271 (12), 270 (72), 269 (99), 268 (100) [M-H2O+H]+, 267 (57).
DOI: 10.14272/myhtupulzgqkpy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-(3,4-dimethoxyphenyl)-3-hydroxy-2H-isoindol-1-one)
title: InChI=1S/C16H15NO4/c1-20-13-8-7-10(9-14(13)21-2)16(19)12-6-4-3-5-11(12)15(18)17-16/h3-9,19H,1-2H3,(H,17,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.18 (s, 1H), 7.62 (dt, J = 7.3, 1.0 Hz, 1H), 7.53 (td, J = 7.4, 1.3 Hz, 1H), 7.46 (td, J = 7.4, 1.1 Hz, 1H), 7.36 (dt, J = 7.5, 0.9 Hz, 1H), 7.15 (d, J = 1.8 Hz, 1H), 6.91–6.88 (m, 2H), 6.83 (s, 1H), 3.74 (s, 3H), 3.72 (s, 3H).
DOI: 10.14272/myhtupulzgqkpy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-(3,4-dimethoxyphenyl)-3-hydroxy-2H-isoindol-1-one)
title: InChI=1S/C16H15NO4/c1-20-13-8-7-10(9-14(13)21-2)16(19)12-6-4-3-5-11(12)15(18)17-16/h3-9,19H,1-2H3,(H,17,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 168.3, 150.9, 148.5, 148.4, 134.5, 132.3, 130.4, 128.8, 122.8, 122.5, 117.6, 111.4, 109.5, 87.2, 55.5, 55.5.
DOI: 10.14272/myhtupulzgqkpy-uhfffaoysa-n.1
title: 3-(3,4-dimethoxyphenyl)-3-hydroxy-2H-isoindol-1-one
title: InChI=1S/C16H15NO4/c1-20-13-8-7-10(9-14(13)21-2)16(19)12-6-4-3-5-11(12)15(18)17-16/h3-9,19H,1-2H3,(H,17,18)

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/C16H15NO4/c1-20-13-8-7-10(9-14(13)21-2)16(19)12-6-4-3-5-11(12)15(18)17-16/h3-9,19H,1-2H3,(H,17,18), and canonical SMILES descriptor[cheminf_000007]: COc1cc(ccc1OC)C1(O)NC(=O)c2c1cccc2, and by the IUPAC name[cheminf_000107]: 3-(3,4-dimethoxyphenyl)-3-hydroxy-2H-isoindol-1-one.
 
 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-37078

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 152.3 - 154.2 (°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: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/gcvygbrtghslee-fygpsgdnsa-n.1
title: rac-N-((1R,2R,3R)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)pivalamide
title: InChI=1S/C24H28N2O4/c1-13-20(25-22(28)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/C24H28N2O4/c1-13-20(25-22(28)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)cc2c1[C@H](NC(=O)C(C)(C)C)[C@H]([C@]12NC(=O)c2c1cccc2)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-37395

 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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 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/gcvygbrtghslee-fygpsgdnsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C24H28N2O4/c1-13-20(25-22(28)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 C24H28N2O4 408.2049; found 408.2061.
DOI: 10.14272/gcvygbrtghslee-fygpsgdnsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H28N2O4/c1-13-20(25-22(28)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) = 3486 (w), 3328 (w), 3318 (w), 3182 (w), 3149 (w), 3083 (w), 3080 (w), 2957 (m), 2929 (w), 2870 (w), 1675 (vs), 1637 (vs), 1608 (vs), 1595 (vs), 1541 (vs), 1489 (s), 1464 (vs), 1455 (s), 1438 (m), 1424 (m), 1399 (w), 1336 (vs), 1321 (s), 1301 (vs), 1271 (w), 1232 (s), 1221 (s), 1196 (vs), 1146 (vs), 1071 (m), 1043 (s), 999 (w), 929 (m), 830 (s), 780 (m), 753 (s), 739 (m), 723 (vs), 672 (m), 633 (m), 590 (m), 573 (s), 560 (w), 532 (w), 513 (w) cm–1.
DOI: 10.14272/gcvygbrtghslee-fygpsgdnsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C24H28N2O4/c1-13-20(25-22(28)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): 820 (5), 819 (15), 818 (31), 817 (32) [2M+H]+, 411 (19), 410 (60), 409 (100) [M+H]+, 408 (8), 309 (8), 308 (13), 170 (7), 169 (27), 168 (5).
DOI: 10.14272/gcvygbrtghslee-fygpsgdnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H28N2O4/c1-13-20(25-22(28)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 = 176.8, 168.3, 161.1, 157.0, 149.3, 145.7, 132.7, 132.1, 128.5, 124.1, 122.6, 122.5, 99.1, 98.8, 71.0, 56.1, 55.4, 55.1, 51.1, 38.1, 27.5 (3C), 10.1.
DOI: 10.14272/gcvygbrtghslee-fygpsgdnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H28N2O4/c1-13-20(25-22(28)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 = 8.88 (s, 1H), 7.70 (dt, J = 7.5, 1.0 Hz, 1H), 7.65 (td, J = 7.5, 1.2 Hz, 1H), 7.58 (d, J = 9.2 Hz, 1H), 7.54 (td, J = 7.5, 1.0 Hz, 1H), 7.39 (d, J = 7.6 Hz, 1H), 6.47 (d, J = 2.1 Hz, 1H), 5.61 (d, J = 2.0 Hz, 1H), 5.38 (t, J = 8.9 Hz, 1H), 3.71 (s, 3H), 3.56 (s, 3H), 2.82–2.70 (m, 1H), 1.15 (s, 9H), 0.70 (d, J = 6.9 Hz, 3H).
DOI: 10.14272/gcvygbrtghslee-fygpsgdnsa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C24H28N2O4/c1-13-20(25-22(28)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 single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CCDC Deposition Number 2311287Displacement ellipsoids are shown at the 50% probability level.