cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/jgpwtfkowrdrbe-nqqgwxoosa-n.1
title: rac-N-((1R,2R,3R)-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+/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/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+/m1/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-37326

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 250.0 (°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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 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: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/jgpwtfkowrdrbe-mibarkhlsa-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-/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3369 (w), 3070 (w), 3059 (w), 1694 (vs), 1678 (m), 1662 (vs), 1601 (s), 1581 (m), 1529 (vs), 1527 (vs), 1501 (m), 1487 (s), 1468 (s), 1464 (s), 1455 (s), 1448 (s), 1437 (s), 1429 (m), 1378 (w), 1345 (s), 1315 (vs), 1308 (vs), 1271 (s), 1249 (w), 1225 (vs), 1199 (w), 1191 (w), 1184 (w), 1159 (w), 1151 (s), 1139 (vs), 1095 (w), 1079 (m), 1075 (m), 1058 (m), 1032 (m), 983 (m), 942 (m), 913 (m), 892 (w), 849 (m), 842 (m), 825 (w), 805 (w), 798 (m), 770 (m), 760 (s), 735 (s), 725 (vs), 700 (vs), 695 (vs), 673 (w), 650 (m), 645 (s), 632 (m), 599 (vs), 585 (m), 565 (s), 527 (m), 513 (m), 502 (w) cm–1.
DOI: 10.14272/jgpwtfkowrdrbe-mibarkhlsa-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-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C26H24N2O4 428.1736; found 428.1755.
DOI: 10.6084/m9.figshare.24834684
title: The Influence of Maturation and Sex on Intra-cranial Blood Velocities during Exercise in Children - Data

description: Raw data is provided as supplementary data.
DOI: 10.14272/jgpwtfkowrdrbe-mibarkhlsa-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-/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 431 (13), 430 (44), 429 (100) [M+H]+, 428 (23), 310 (9), 309 (36), 308 (71), 307 (22), 270 (12), 269 (22), 268 (14), 181 (6).
DOI: 10.14272/jgpwtfkowrdrbe-mibarkhlsa-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-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6, [2.50 ppm], ppm) δ = 9.13 (s, 1H), 8.80 (d, J = 9.0 Hz, 1H), 7.95–7.87 (m, 2H), 7.76–7.70 (m, 1H), 7.58–7.43 (m, 5H), 7.02 (d, J = 7.6 Hz, 1H), 6.50 (d, J = 2.1 Hz, 1H), 6.07 (d, J = 2.1 Hz, 1H), 5.63 (t, J = 9.1 Hz, 1H), 3.70 (s, 3H), 3.65 (s, 3H), 2.81 (dq, J = 9.4, 6.9 Hz, 1H), 0.66 (d, J = 6.9 Hz, 3H).
DOI: 10.6084/m9.figshare.24834684.v1
title: The Influence of Maturation and Sex on Intra-cranial Blood Velocities during Exercise in Children - Data

description: Raw data is provided as supplementary data.
DOI: 10.14272/jgpwtfkowrdrbe-mibarkhlsa-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-/m1/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CCDC Deposition Number 2311286Displacement ellipsoids are shown at the 50% probability level.
DOI: 10.14272/jgpwtfkowrdrbe-mibarkhlsa-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-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6, [39.52 ppm], ppm) δ = 169.6, 166.5, 161.3, 157.5, 148.0, 146.3, 135.1, 131.9, 131.4, 130.9, 128.4, 128.2 (2C), 127.4 (2C), 123.3, 123.0, 121.0, 99.2, 97.9, 71.5, 55.6, 55.4, 55.0, 51.7, 10.9.
DOI: 10.14272/jgpwtfkowrdrbe-mibarkhlsa-n.1
title: rac-N-((1S,2R,3R)-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-/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/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-/m1/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-37334

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 250.0 (°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:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 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: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/awmsqawtiornkd-chbpnchnsa-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-fluorobenzamide
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+/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/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+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@]1(NC(=O)c3c1cccc3)[C@@H]([C@H]2NC(=O)c1ccc(cc1)F)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-37357

 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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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/awmsqawtiornkd-chbpnchnsa-n/chmo0000597.1
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+/m1/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, DMSO-d6) δ -110.0.
DOI: 10.14272/awmsqawtiornkd-chbpnchnsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
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+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C26H23FN2O4 446.1642; found 446.1655.
DOI: 10.14272/awmsqawtiornkd-chbpnchnsa-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+/m1/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, DMSO-d6, ppm) δ = -110.0.
DOI: 10.14272/awmsqawtiornkd-chbpnchnsa-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+/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, 165.2, 163.8 (d, 1J = 248.0 Hz), 161.4, 157.1, 149.3, 145.9, 132.7, 132.3, 131.6 (d, 4J = 2.9 Hz), 129.9 (d, 3J = 8.9 Hz, 2C), 128.6, 123.7, 122.6, 122.5, 115.2 (d, 2J = 21.6 Hz (2C)), 99.3, 98.9, 71.2, 56.9, 55.5, 55.4, 51.3, 10.5.
DOI: 10.14272/awmsqawtiornkd-chbpnchnsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
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+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3285 (w), 3188 (w), 3066 (w), 2969 (w), 2930 (w), 1688 (vs), 1638 (s), 1601 (vs), 1549 (s), 1502 (vs), 1467 (m), 1454 (m), 1432 (m), 1378 (w), 1352 (m), 1332 (s), 1319 (s), 1281 (w), 1266 (w), 1232 (vs), 1199 (m), 1158 (m), 1146 (vs), 1092 (w), 1081 (w), 1045 (w), 1009 (w), 992 (w), 943 (w), 921 (w), 849 (s), 776 (w), 763 (w), 745 (m), 722 (w), 680 (w), 593 (m), 575 (w) cm–1.
DOI: 10.14272/awmsqawtiornkd-chbpnchnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H 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+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.94 (s, 1H), 8.68 (d, J = 9.0 Hz, 1H), 8.00–7.92 (m, 2H), 7.72 (d, J = 7.5 Hz, 1H), 7.67 (td, J = 7.5, 1.2 Hz, 1H), 7.55 (td, J = 7.4, 0.9 Hz, 1H), 7.40 (d, J = 7.6 Hz, 1H), 7.36–7.28 (m, 2H), 6.51 (d, J = 2.1 Hz, 1H), 5.67 (d, J = 2.0 Hz, 1H), 5.57 (t, J = 8.7 Hz, 1H), 3.67 (s, 3H), 3.57 (s, 3H), 2.93–2.82 (m, 1H), 0.81 (d, J = 6.9 Hz, 3H).
DOI: 10.14272/awmsqawtiornkd-chbpnchnsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
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+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 449 (23), 448 (84), 447 (100) [M+H]+, 310 (11), 309 (52), 308 (71).
DOI: 10.14272/affmhbkgiimtpe-sotsvmsqsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3245 (m), 2970 (m), 2839 (m), 2228 (w), 1738 (m), 1690 (vs), 1677 (vs), 1648 (vs), 1608 (s), 1597 (vs), 1542 (s), 1492 (vs), 1467 (s), 1438 (m), 1427 (m), 1378 (m), 1364 (m), 1345 (s), 1306 (s), 1268 (m), 1226 (s), 1219 (s), 1199 (vs), 1146 (vs), 1092 (m), 1075 (m), 1045 (m), 856 (w), 833 (w), 750 (w), 719 (w), 565 (w) cm–1.
DOI: 10.14272/affmhbkgiimtpe-sotsvmsqsa-n.1
title: rac-4-cyano-N-((1R,2R,3R)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)benzamide
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/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/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,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)c1ccc(cc1)C#N)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-37373

 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: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)
 
 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/affmhbkgiimtpe-sotsvmsqsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (600 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.94–8.89 (m, 2H), 8.05–7.97 (m, 4H), 7.72 (d, J = 7.5 Hz, 1H), 7.70–7.64 (m, 1H), 7.55 (t, J = 7.4 Hz, 1H), 7.38 (d, J = 7.6 Hz, 1H), 6.51 (d, J = 2.1 Hz, 1H), 5.66 (d, J = 2.0 Hz, 1H), 5.57 (t, J = 8.7 Hz, 1H), 3.67 (s, 3H), 3.57 (s, 3H), 2.87 (p, J = 7.1 Hz, 1H), 0.81 (d, J = 6.9 Hz, 3H).
DOI: 10.14272/affmhbkgiimtpe-sotsvmsqsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C27H23N3O4 453.1689; found 453.1689.
DOI: 10.14272/affmhbkgiimtpe-sotsvmsqsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 909 (8), 908 (12), 907 (5) [2M+H]+, 457 (5), 456 (39), 455 (98), 454 (100) [M+H]+, 309 (20), 308 (22), 190 (5).
DOI: 10.14272/affmhbkgiimtpe-sotsvmsqsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (151 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 168.3, 164.9, 161.4, 157.1, 149.2, 145.9, 139.2, 132.7, 132.5 (2C), 132.3, 128.7, 128.1 (2C), 123.3, 122.6, 122.5, 118.4, 113.4, 99.3, 98.9, 71.1, 57.0, 55.5, 55.4, 51.2, 10.4.
DOI: 10.14272/wscualfgpuxspj-xhwiwgehsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C31H26N2O4/c1-36-21-17-24-26(25(18-21)37-2)28(32-29(34)20-13-7-4-8-14-20)27(19-11-5-3-6-12-19)31(24)23-16-10-9-15-22(23)30(35)33-31/h3-18,27-28H,1-2H3,(H,32,34)(H,33,35)/t27-,28+,31+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 983 (13), 982 (15), 981 (15) [2M+H]+, 494 (6), 493 (26), 492 (72), 491 (100) [M+H]+, 372 (12), 371 (53), 370 (80).
DOI: 10.14272/wscualfgpuxspj-xhwiwgehsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H26N2O4/c1-36-21-17-24-26(25(18-21)37-2)28(32-29(34)20-13-7-4-8-14-20)27(19-11-5-3-6-12-19)31(24)23-16-10-9-15-22(23)30(35)33-31/h3-18,27-28H,1-2H3,(H,32,34)(H,33,35)/t27-,28+,31+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.94 (s, 1H), 8.61 (d, J = 9.4 Hz, 1H), 7.82–7.70 (m, 3H), 7.61 (d, J = 7.6 Hz, 1H), 7.56–7.39 (m, 5H), 7.09 (p, J = 3.4 Hz, 3H), 7.02 (dd, J = 6.8, 3.0 Hz, 2H), 6.55 (d, J = 2.1 Hz, 1H), 6.44 (t, J = 9.5 Hz, 1H), 5.68 (d, J = 2.0 Hz, 1H), 4.31 (d, J = 9.5 Hz, 1H), 3.66 (s, 3H), 3.59 (s, 3H).
DOI: 10.14272/wscualfgpuxspj-xhwiwgehsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C31H26N2O4/c1-36-21-17-24-26(25(18-21)37-2)28(32-29(34)20-13-7-4-8-14-20)27(19-11-5-3-6-12-19)31(24)23-16-10-9-15-22(23)30(35)33-31/h3-18,27-28H,1-2H3,(H,32,34)(H,33,35)/t27-,28+,31+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C31H26N2O4 490.1893; found 490.1913.
DOI: 10.14272/wscualfgpuxspj-xhwiwgehsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H26N2O4/c1-36-21-17-24-26(25(18-21)37-2)28(32-29(34)20-13-7-4-8-14-20)27(19-11-5-3-6-12-19)31(24)23-16-10-9-15-22(23)30(35)33-31/h3-18,27-28H,1-2H3,(H,32,34)(H,33,35)/t27-,28+,31+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 167.6, 165.8, 161.4, 157.3, 148.7, 144.9, 135.2, 134.9, 133.0, 132.3, 130.9, 129.2 (2C), 128.7, 128.2 (2C), 127.6 (2C), 127.1 (2C), 126.9, 123.7, 122.7, 122.6, 99.4, 98.9, 71.4, 61.6, 55.6, 55.4, 54.1.