cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/abskkdiqfqwbsp-melyqehwsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C28H29N3O4/c1-16-25(29-26(32)17-10-12-18(13-11-17)31(2)3)24-22(14-19(34-4)15-23(24)35-5)28(16)21-9-7-6-8-20(21)27(33)30-28/h6-16,25H,1-5H3,(H,29,32)(H,30,33)/t16-,25-,28+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3179 (m), 3065 (m), 3029 (m), 2993 (m), 2963 (m), 2917 (m), 2834 (m), 1695 (vs), 1627 (vs), 1609 (vs), 1597 (vs), 1538 (s), 1511 (vs), 1494 (vs), 1464 (vs), 1447 (s), 1441 (s), 1424 (s), 1348 (vs), 1312 (s), 1289 (vs), 1235 (m), 1218 (vs), 1199 (vs), 1149 (vs), 1042 (s), 822 (m), 766 (m), 758 (s), 725 (m), 692 (w), 629 (w), 586 (w), 520 (w) cm–1.
DOI: 10.14272/abskkdiqfqwbsp-melyqehwsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C28H29N3O4/c1-16-25(29-26(32)17-10-12-18(13-11-17)31(2)3)24-22(14-19(34-4)15-23(24)35-5)28(16)21-9-7-6-8-20(21)27(33)30-28/h6-16,25H,1-5H3,(H,29,32)(H,30,33)/t16-,25-,28+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C28H29N3O4 471.2158; found 471.2156.
DOI: 10.14272/abskkdiqfqwbsp-melyqehwsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C28H29N3O4/c1-16-25(29-26(32)17-10-12-18(13-11-17)31(2)3)24-22(14-19(34-4)15-23(24)35-5)28(16)21-9-7-6-8-20(21)27(33)30-28/h6-16,25H,1-5H3,(H,29,32)(H,30,33)/t16-,25-,28+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 475 (5), 474 (39), 473 (97), 472 (100) [M+H]+, 410 (13), 409 (13), 309 (19), 308 (25), 271 (9), 270 (62), 269 (99), 268 (56), 267 (10), 165 (7), 157 (10), 149 (5), 148 (12).
DOI: 10.14272/abskkdiqfqwbsp-melyqehwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H29N3O4/c1-16-25(29-26(32)17-10-12-18(13-11-17)31(2)3)24-22(14-19(34-4)15-23(24)35-5)28(16)21-9-7-6-8-20(21)27(33)30-28/h6-16,25H,1-5H3,(H,29,32)(H,30,33)/t16-,25-,28+/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, 166.0, 161.2, 157.2, 152.0, 149.5, 145.8, 132.7, 132.2, 128.6, 128.5 (2C), 124.2, 122.6, 122.5, 121.9, 110.8 (2C), 99.3, 98.9, 71.2, 56.7, 55.5, 55.4, 51.4, 39.7 (2C), 10.6.
DOI: 10.14272/abskkdiqfqwbsp-melyqehwsa-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-(dimethylamino)benzamide
title: InChI=1S/C28H29N3O4/c1-16-25(29-26(32)17-10-12-18(13-11-17)31(2)3)24-22(14-19(34-4)15-23(24)35-5)28(16)21-9-7-6-8-20(21)27(33)30-28/h6-16,25H,1-5H3,(H,29,32)(H,30,33)/t16-,25-,28+/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/C28H29N3O4/c1-16-25(29-26(32)17-10-12-18(13-11-17)31(2)3)24-22(14-19(34-4)15-23(24)35-5)28(16)21-9-7-6-8-20(21)27(33)30-28/h6-16,25H,1-5H3,(H,29,32)(H,30,33)/t16-,25-,28+/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)N(C)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-37380

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 230.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/abskkdiqfqwbsp-melyqehwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H29N3O4/c1-16-25(29-26(32)17-10-12-18(13-11-17)31(2)3)24-22(14-19(34-4)15-23(24)35-5)28(16)21-9-7-6-8-20(21)27(33)30-28/h6-16,25H,1-5H3,(H,29,32)(H,30,33)/t16-,25-,28+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.91 (s, 1H), 8.25 (d, J = 9.0 Hz, 1H), 7.79 (d, J = 8.5 Hz, 2H), 7.75–7.60 (m, 2H), 7.54 (t, J = 7.4 Hz, 1H), 7.42 (d, J = 7.6 Hz, 1H), 6.73 (d, J = 8.5 Hz, 2H), 6.52–6.47 (m, 1H), 5.68–5.63 (m, 1H), 5.57 (t, J = 8.7 Hz, 1H), 3.65 (s, 3H), 3.57 (s, 3H), 2.97 (s, 6H), 2.87 (p, J = 7.1 Hz, 1H), 0.80 (d, J = 6.9 Hz, 3H).
DOI: 10.14272/gdlziocmgmixmq-kcslvjnwsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 438 (5), 437 (19), 436 (49) [M+H]+, 435 (46), 310 (21), 309 (96), 308 (100), 158 (5), 157 (9), 111 (5).
DOI: 10.14272/gdlziocmgmixmq-kcslvjnwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/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, 161.4, 161.0, 157.2, 149.2, 145.9, 140.6, 132.7, 132.3, 130.4, 128.6, 127.8, 127.7, 123.4, 122.6, 122.5, 99.4, 98.9, 71.1, 56.8, 55.6, 55.4, 51.4, 10.5.
DOI: 10.14272/gdlziocmgmixmq-kcslvjnwsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C24H22N2O4S 434.1300; found 434.1319.
DOI: 10.14272/gdlziocmgmixmq-kcslvjnwsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3322 (w), 3308 (w), 3203 (w), 3056 (w), 2972 (w), 1681 (vs), 1615 (vs), 1601 (s), 1549 (vs), 1515 (m), 1501 (m), 1485 (w), 1467 (w), 1455 (m), 1432 (m), 1424 (m), 1399 (w), 1375 (w), 1359 (w), 1351 (m), 1316 (vs), 1309 (vs), 1279 (m), 1268 (m), 1251 (w), 1231 (s), 1211 (w), 1195 (m), 1145 (vs), 1081 (m), 1043 (w), 1035 (w), 1005 (m), 985 (w), 975 (w), 941 (w), 906 (w), 855 (s), 840 (w), 818 (m), 778 (m), 758 (w), 745 (s), 718 (vs), 702 (s), 668 (m), 652 (m), 635 (w), 595 (m), 582 (m), 565 (m), 530 (w) cm–1.
DOI: 10.14272/gdlziocmgmixmq-kcslvjnwsa-n.1
title: rac-N-((1R,2R,3R)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)thiophene-2-carboxamide
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/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/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@]1(NC(=O)c3c1cccc3)[C@@H]([C@H]2NC(=O)c1cccs1)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-37387

 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/gdlziocmgmixmq-kcslvjnwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm] ppm) δ = 8.91 (s, 1H), 8.68 (d, J = 9.1 Hz, 1H), 7.84–7.63 (m, 4H), 7.55 (t, J = 7.4 Hz, 1H), 7.40 (d, J = 7.6 Hz, 1H), 7.19–7.14 (m, 1H), 6.52 (d, J = 2.1 Hz, 1H), 5.66 (d, J = 2.1 Hz, 1H), 5.52 (t, J = 8.7 Hz, 1H), 3.67 (s, 3H), 3.57 (s, 3H), 2.85 (p, J = 7.1 Hz, 1H), 0.80 (d, J = 6.9 Hz, 3H).
DOI: 10.14272/rqnjdrkdruhxqh-chxlfpofsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C27H26N2O5 458.1842; found 458.1860.
DOI: 10.14272/rqnjdrkdruhxqh-chxlfpofsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27-/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 919 (7), 918 (9) [2M+H]+, 461 (19), 460 (59) [M+H]+, 459 (54), 340 (19), 339 (94), 338 (100), 225 (6), 224 (11), 160 (6), 158 (6).
DOI: 10.14272/rqnjdrkdruhxqh-chxlfpofsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27-/m1/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), 8.93 (d, J = 9.0 Hz, 1H), 7.99–7.93 (m, 2H), 7.75–7.68 (m, 1H), 7.60–7.43 (m, 5H), 7.06 (d, J = 7.7 Hz, 1H), 6.35 (s, 1H), 5.73 (t, J = 9.3 Hz, 1H), 3.72 (s, 3H), 3.70 (s, 3H), 3.65 (s, 3H), 2.81 (dq, J = 9.7, 6.8 Hz, 1H), 0.63 (d, J = 6.9 Hz, 3H). Impurities: around 7% impurities due to minor diastereomer.
DOI: 10.14272/rqnjdrkdruhxqh-chxlfpofsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27-/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3279 (w), 3275 (w), 3073 (w), 2932 (w), 1710 (s), 1701 (vs), 1645 (w), 1631 (s), 1601 (m), 1591 (w), 1578 (m), 1548 (s), 1492 (w), 1467 (vs), 1451 (s), 1431 (m), 1414 (s), 1375 (w), 1358 (m), 1346 (m), 1328 (s), 1311 (vs), 1281 (m), 1258 (w), 1251 (m), 1229 (w), 1194 (w), 1159 (w), 1151 (m), 1125 (s), 1112 (vs), 1098 (s), 1053 (s), 1039 (s), 998 (m), 956 (m), 946 (w), 935 (w), 916 (w), 862 (w), 838 (w), 803 (m), 788 (w), 776 (w), 758 (w), 739 (s), 723 (s), 700 (vs), 685 (m), 673 (s), 655 (m), 643 (m), 623 (w), 610 (s), 583 (m), 563 (m), 549 (w), 537 (m), 527 (m), 507 (w) cm–1.
DOI: 10.14272/rqnjdrkdruhxqh-chxlfpofsa-n.1
title: rac-N-((1S,2R,3R)-4,5,6-trimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)benzamide
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,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/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1c(OC)cc2c(c1OC)[C@H](NC(=O)c1ccccc1)[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-37451

 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: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)
 
 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/rqnjdrkdruhxqh-chxlfpofsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27-/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, 166.3, 154.2, 150.5, 148.0, 141.9, 139.2, 134.7, 131.9, 131.3, 131.1, 128.4, 128.2 (2C), 127.4 (2C), 125.7, 123.3, 123.0, 101.2, 71.3, 60.7, 60.5, 56.0, 55.0, 51.6, 10.8.
DOI: 10.14272/rqnjdrkdruhxqh-gufujhcksa-n.1
title: rac-N-((1R,2R,3R)-4,5,6-trimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)benzamide
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,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/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1c(OC)cc2c(c1OC)[C@H](NC(=O)c1ccccc1)[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-37444

 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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: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/rqnjdrkdruhxqh-gufujhcksa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 IR (ATR, ṽ) = 3339 (m), 2946 (w), 1700 (vs), 1647 (vs), 1605 (w), 1581 (w), 1534 (vs), 1489 (m), 1467 (vs), 1447 (m), 1432 (m), 1418 (s), 1374 (w), 1346 (m), 1334 (s), 1325 (s), 1318 (s), 1299 (s), 1281 (w), 1265 (m), 1245 (m), 1228 (m), 1216 (m), 1195 (m), 1113 (vs), 1105 (s), 1065 (m), 1032 (m), 1028 (m), 992 (m), 982 (m), 912 (m), 752 (m), 716 (vs), 698 (s), 683 (m), 668 (w), 658 (m), 649 (m), 577 (m), 562 (m) cm–1.
DOI: 10.14272/rqnjdrkdruhxqh-gufujhcksa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 MS (APCI, m/z): 461 (8), 460 (19), 459 (17) [M+H]+, 340 (16), 339 (89), 338 (100).
DOI: 10.14272/rqnjdrkdruhxqh-gufujhcksa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
 
 HRMS (EI+, 70 eV, m/z): [M]+ calc. for C27H26N2O5 458.1842; found 458.1836.
DOI: 10.14272/rqnjdrkdruhxqh-gufujhcksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 168.2, 166.1, 154.1, 149.9, 149.1, 142.3, 138.8, 134.8, 132.8, 132.3, 131.1, 128.7, 128.6, 128.3 (2C), 127.2 (2C), 122.6, 122.5, 102.2, 71.0, 60.5, 60.4, 56.8, 56.0, 51.3, 10.2.
DOI: 10.14272/rqnjdrkdruhxqh-gufujhcksa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H26N2O5/c1-15-22(28-25(30)16-10-6-5-7-11-16)21-19(14-20(32-2)23(33-3)24(21)34-4)27(15)18-13-9-8-12-17(18)26(31)29-27/h5-15,22H,1-4H3,(H,28,30)(H,29,31)/t15-,22-,27+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.90 (s, 1H), 8.76 (d, J = 9.3 Hz, 1H), 7.95 (dt, J = 6.8, 1.6 Hz, 2H), 7.73 (d, J = 7.5 Hz, 1H), 7.69 (td, J = 7.5, 1.2 Hz, 1H), 7.60–7.47 (m, 4H), 7.42 (d, J = 7.6 Hz, 1H), 5.95 (s, 1H), 5.71 (t, J = 9.0 Hz, 1H), 3.71 (s, 3H), 3.69 (s, 3H), 3.56 (s, 3H), 2.98–2.86 (m, 1H), 0.78 (d, J = 6.9 Hz, 3H).