cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bqmxhirxmsgdcd-zgnkegeesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (151 MHz, CDCl3 [77.16 ppm], ppm): δ = 167.8, 165.7, 142.8, 134.2, 134.1, 132.9, 132.5, 131.9, 131.6, 128.9 (2C), 128.5, 128.2, 128.1, 127.6 (2C), 127.2, 124.1, 124.1, 119.7, 63.8, 52.7, 40.4, 21.1, 15.1.
DOI: 10.14272/bqmxhirxmsgdcd-avijnyrzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm): δ = 8.58 (d, J = 8.5 Hz, 1H), 7.94–7.89 (m, 2H), 7.83 (dt, J = 7.5, 1.0 Hz, 1H), 7.59 (td, J = 7.2, 0.9 Hz, 1H), 7.55 (tt, J = 14.8, 1.4 Hz, 1H), 7.50–7.41 (m, 4H), 7.18 (d, J = 2.0 Hz, 1H), 7.11 (dd, J = 8.6, 2.1 Hz, 1H), 6.77 (d, J = 6.1 Hz, 1H), 5.09 (dd, J = 6.1, 1.9 Hz, 1H), 5.04 (d, J = 2.9 Hz, 1H), 3.04–2.92 (m, 1H), 2.29 (s, 3H), 0.53 (d, J = 7.0 Hz, 3H).
DOI: 10.14272/bqmxhirxmsgdcd-zgnkegeesa-n.1
title: N-((5alpha,6beta,6abeta)-3,6-dimethyl-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinolin-5-yl)benzamide
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23-/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/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@H]1N2C(=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]: Cc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@H]1N2C(=O)c2c1cccc2)C 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-33515 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: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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/bqmxhirxmsgdcd-zgnkegeesa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (EI, 70 eV, m/z): [M]+calcd for C25H22N2O2 382.1681, found 382.1695.
DOI: 10.14272/bqmxhirxmsgdcd-avijnyrzsa-n.1
title: N-((5alpha,6beta,6aalpha)-3,6-dimethyl-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinolin-5-yl)benzamide
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23+/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/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@@H]1N2C(=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]: Cc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@@H]1N2C(=O)c2c1cccc2)C 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-33509 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: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:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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: 10.5281/zenodo.7668420
title: Dataset: Activation of skeletal muscle is controlled by a dual-filament mechano-sensing mechanism

description: Steady-state and dynamic calcium dependence of force and &lt;P2&gt; for RLC/TNC probes in skeletal muscle. Dataset for article 10.1073/pnas.2302837120
DOI: 10.5281/zenodo.7668419
title: Dataset: Activation of skeletal muscle is controlled by a dual-filament mechano-sensing mechanism

description: Steady-state and dynamic calcium dependence of force and &lt;P2&gt; for RLC/TNC probes in skeletal muscle. Dataset for article 10.1073/pnas.2302837120
DOI: 10.14272/fuoukdjvzaocoj-dqmjntixsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3292 (w), 1670 (s), 1652 (vs), 1620 (w), 1539 (s), 1489 (vs), 1465 (s), 1427 (w), 1389 (vs), 1356 (m), 1345 (m), 1331 (m), 1301 (m), 1286 (s), 1275 (vs), 1236 (m), 1212 (m), 1172 (m), 1162 (w), 1103 (m), 1072 (s), 1041 (m), 806 (s), 793 (m), 742 (s), 695 (vs), 668 (m), 645 (w), 632 (s), 540 (w) cm–1.
DOI: 10.14272/fuoukdjvzaocoj-qfwmqhcxsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (EI, 70 eV, m/z): [M]+ calcd for C26H24N2O3 412.1787, found 412.1779.
DOI: 10.14272/fuoukdjvzaocoj-dqmjntixsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24-/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) APCI (m/z): 828 (5), 827 (22), 826 (35), 825 (15), 416 (11), 415 (68), 414 (99), 413 (99) [M+H]+, 412 (14), 295 (9), 294 (65), 293 (99), 292 (100), 291 (19), 263 (9), 262 (12), 230 (6).
DOI: 10.14272/fuoukdjvzaocoj-dqmjntixsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm): δ = 8.26 (d, J = 9.0 Hz, 1H), 8.17–8.10 (m, 2H), 7.78 (d, J = 9.6 Hz, 1H), 7.64 (d, J = 7.6 Hz, 1H), 7.61–7.48 (m, 5H), 7.47–7.40 (m, 1H), 6.80 (dd, J = 3.0, 1.0 Hz, 1H), 6.55–6.47 (m, 1H), 5.72 (t, J = 10.3 Hz, 1H), 4.70 (d, J = 11.2 Hz, 1H), 3.55 (s, 3H), 2.06–1.94 (m, 2H), 1.87 (tt, J = 11.2, 3.6 Hz, 1H), 1.29 (t, J = 7.5 Hz, 3H).
DOI: 10.14272/fuoukdjvzaocoj-qfwmqhcxsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) APCI (m/z): 827 (7), 826 (12), 416 (15), 415 (92), 414 (98), 413 (100) [M+H]+, 294 (29), 293 (99), 292 (99), 291 (5), 264 (12), 263 (16), 262 (12).
DOI: 10.14272/fuoukdjvzaocoj-dqmjntixsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (EI, 70 eV, m/z): [M]+ calcd for C26H24N2O3 412.1787, found 412.1767.
DOI: 10.14272/fuoukdjvzaocoj-dqmjntixsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm): δ = 167.7, 165.4, 156.2, 142.4, 134.1, 132.7, 131.9, 131.6, 129.5, 128.9 (2C), 128.8, 128.6, 127.5 (2C), 124.2, 123.8, 121.2, 113.5, 112.6, 60.9, 55.2, 49.0, 44.8, 20.3, 9.1.
DOI: 10.14272/fuoukdjvzaocoj-qfwmqhcxsa-n.1
title: N-((5alpha,6beta,6aalpha)-6-ethyl-3-methoxy-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinolin-5-yl)benzamide
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,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/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@@H]1N2C(=O)c2c1cccc2)CC, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@@H]1N2C(=O)c2c1cccc2)CC 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-33535 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: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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/fuoukdjvzaocoj-qfwmqhcxsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm): δ = 8.63 (d, J = 9.1 Hz, 1H), 7.97–7.88 (m, 2H), 7.83 (d, J = 7.5 Hz, 1H), 7.63–7.51 (m, 2H), 7.52–7.42 (m, 4H), 6.91 (d, J = 2.9 Hz, 1H), 6.87 (dd, J = 9.1, 3.0 Hz, 1H), 6.80 (d, J = 6.2 Hz, 1H), 5.34 (dd, J = 6.2, 1.9 Hz, 1H), 5.04 (d, J = 2.8 Hz, 1H), 3.77 (s, 3H), 2.73–2.66 (m, 1H), 0.97–0.89 (m, 3H), 0.85–0.75 (m, 2H).
DOI: 10.14272/fuoukdjvzaocoj-dqmjntixsa-n.1
title: N-((5alpha,6beta,6abeta)-6-ethyl-3-methoxy-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinolin-5-yl)benzamide
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,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/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@H]1N2C(=O)c2c1cccc2)CC, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@H]1N2C(=O)c2c1cccc2)CC 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-33541 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: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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/fuoukdjvzaocoj-qfwmqhcxsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm): δ = 166.7, 166.5, 156.4, 142.8, 133.9, 133.5, 132.3, 132.2, 130.2, 128.9 (2C), 128.7, 127.3 (2C), 124.3, 124.0, 122.0, 120.8, 115.7, 115.4, 58.6, 55.6, 51.0, 42.5, 18.0, 11.8.
DOI: 10.14272/fuoukdjvzaocoj-qfwmqhcxsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H24N2O3/c1-3-18-23(27-25(29)16-9-5-4-6-10-16)21-15-17(31-2)13-14-22(21)28-24(18)19-11-7-8-12-20(19)26(28)30/h4-15,18,23-24H,3H2,1-2H3,(H,27,29)/t18-,23-,24+/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3323 (w), 2962 (w), 2927 (w), 1671 (vs), 1644 (vs), 1618 (w), 1602 (w), 1579 (w), 1522 (vs), 1497 (vs), 1487 (vs), 1465 (s), 1434 (w), 1387 (vs), 1336 (m), 1298 (m), 1271 (s), 1246 (vs), 1225 (m), 1202 (w), 1172 (m), 1155 (m), 1141 (w), 1121 (w), 1103 (w), 1095 (w), 1069 (s), 1036 (m), 878 (w), 813 (m), 798 (w), 733 (w), 722 (s), 686 (vs), 675 (w), 635 (s), 619 (w), 612 (w), 606 (w), 589 (m), 579 (w), 552 (w), 533 (m) cm–1.
DOI: 10.14272/zuhsadhmqhgsej-smhulipusa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H26N2O3/c1-13-19(24-22(27)23(2,3)4)17-12-14(28-5)10-11-18(17)25-20(13)15-8-6-7-9-16(15)21(25)26/h6-13,19-20H,1-5H3,(H,24,27)/t13-,19-,20-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm): δ = 179.0, 165.4, 156.5, 142.8, 133.0, 131.6, 129.3, 129.0, 128.9, 124.4, 124.2, 121.8, 114.0, 112.4, 63.5, 55.5, 52.1, 41.6, 39.1, 27.9 (3C), 15.2.
DOI: 10.14272/zuhsadhmqhgsej-smhulipusa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H26N2O3/c1-13-19(24-22(27)23(2,3)4)17-12-14(28-5)10-11-18(17)25-20(13)15-8-6-7-9-16(15)21(25)26/h6-13,19-20H,1-5H3,(H,24,27)/t13-,19-,20-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3329 (m), 2965 (w), 1680 (vs), 1650 (vs), 1617 (w), 1527 (vs), 1497 (vs), 1478 (s), 1468 (s), 1447 (m), 1432 (m), 1388 (vs), 1381 (vs), 1361 (m), 1341 (m), 1304 (w), 1289 (m), 1278 (vs), 1268 (m), 1232 (s), 1225 (s), 1215 (s), 1205 (m), 1171 (m), 1156 (m), 1106 (m), 1078 (m), 1068 (m), 1038 (m), 895 (m), 872 (m), 809 (s), 793 (w), 748 (vs), 693 (s), 675 (w), 635 (w), 543 (w) cm–1.
DOI: 10.14272/zuhsadhmqhgsej-gblzoaclsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C23H26N2O3/c1-13-19(24-22(27)23(2,3)4)17-12-14(28-5)10-11-18(17)25-20(13)15-8-6-7-9-16(15)21(25)26/h6-13,19-20H,1-5H3,(H,24,27)/t13-,19-,20+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (EI, 70 eV, m/z): [M]+ calcd for C23H26N2O3 378.1943, found 378.1951.
DOI: 10.14272/zuhsadhmqhgsej-gblzoaclsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C23H26N2O3/c1-13-19(24-22(27)23(2,3)4)17-12-14(28-5)10-11-18(17)25-20(13)15-8-6-7-9-16(15)21(25)26/h6-13,19-20H,1-5H3,(H,24,27)/t13-,19-,20+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) APCI (m/z): 758 (10) [2M+H]+, 382 (32), 381 (100), 380 (96), 379 (99) [M+H]+, 378 (8), 280 (44), 279 (98), 278 (99), 277 (55), 276 (14), 264 (10), 263 (12), 262 (17).
DOI: 10.14272/zuhsadhmqhgsej-gblzoaclsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H26N2O3/c1-13-19(24-22(27)23(2,3)4)17-12-14(28-5)10-11-18(17)25-20(13)15-8-6-7-9-16(15)21(25)26/h6-13,19-20H,1-5H3,(H,24,27)/t13-,19-,20+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm): δ = 8.61 (d, J = 9.1 Hz, 1H), 7.85 (d, J = 7.5 Hz, 1H), 7.60 (td, J = 7.5, 1.2 Hz, 1H), 7.49 (tt, J = 7.5, 0.8 Hz, 1H), 7.42 (dq, J = 7.5, 0.9 Hz, 1H), 6.91 (dd, J = 9.2, 3.0 Hz, 1H), 6.81 (d, J = 3.0 Hz, 1H), 6.09 (d, J = 6.1 Hz, 1H), 4.89–4.83 (m, 2H), 3.79 (s, 3H), 2.82–2.74 (m, 1H), 1.27 (s, 9H), 0.46 (d, J = 7.0 Hz, 3H).
DOI: 10.14272/zuhsadhmqhgsej-gblzoaclsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H26N2O3/c1-13-19(24-22(27)23(2,3)4)17-12-14(28-5)10-11-18(17)25-20(13)15-8-6-7-9-16(15)21(25)26/h6-13,19-20H,1-5H3,(H,24,27)/t13-,19-,20+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm): δ = 178.0, 166.6, 156.2, 142.8, 133.3, 132.2, 129.9, 128.6, 124.5, 124.0, 121.6, 120.8, 115.6, 114.9, 58.1, 55.5, 53.0, 38.8, 35.4, 27.6 (3C), 10.3.
DOI: 10.14272/zuhsadhmqhgsej-gblzoaclsa-n.1
title: N-((5alpha,6beta,6aalpha)-3-methoxy-6-methyl-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinolin-5-yl)pivalamide
title: InChI=1S/C23H26N2O3/c1-13-19(24-22(27)23(2,3)4)17-12-14(28-5)10-11-18(17)25-20(13)15-8-6-7-9-16(15)21(25)26/h6-13,19-20H,1-5H3,(H,24,27)/t13-,19-,20+/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/C23H26N2O3/c1-13-19(24-22(27)23(2,3)4)17-12-14(28-5)10-11-18(17)25-20(13)15-8-6-7-9-16(15)21(25)26/h6-13,19-20H,1-5H3,(H,24,27)/t13-,19-,20+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)C(C)(C)C)[C@H]([C@@H]1N2C(=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]: COc1ccc2c(c1)[C@H](NC(=O)C(C)(C)C)[C@H]([C@@H]1N2C(=O)c2c1cccc2)C 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-33528 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 211.0 (°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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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