cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.20727505
title: Additional file 4 of Identification and functional analysis of LncRNA-XIST ceRNA network in prostate cancer

description: Additional file 4.
DOI: 10.6084/m9.figshare.14436053.v8
title: Additional file of Construction of an integrated genetic linkage map for the A genome of Brassica napus using SSR markers derived from sequenced BACs in B. rapa

description: Additional file of Construction of an integrated genetic linkage map for the A genome of Brassica napus using SSR markers derived from sequenced BACs in B. rapa
DOI: 10.6084/m9.figshare.14436053.v9
title: Additional file of Construction of an integrated genetic linkage map for the A genome of Brassica napus using SSR markers derived from sequenced BACs in B. rapa

description: Additional file of Construction of an integrated genetic linkage map for the A genome of Brassica napus using SSR markers derived from sequenced BACs in B. rapa
DOI: 10.6084/m9.figshare.14436026
title: Additional file 1 of Construction of an integrated genetic linkage map for the A genome of Brassica napus using SSR markers derived from sequenced BACs in B. rapa

description: Additional file 1: Additional file 1. Details of the newly developed SSR markers (XLS 324 KB)
DOI: 10.6084/m9.figshare.20727496.v1
title: Additional file 2 of Identification and functional analysis of LncRNA-XIST ceRNA network in prostate cancer

description: Additional file 2.
DOI: 10.6084/m9.figshare.20727508.v1
title: Additional file 5 of Identification and functional analysis of LncRNA-XIST ceRNA network in prostate cancer

description: Additional file 5.
DOI: 10.6084/m9.figshare.20727511.v1
title: Additional file 6 of Identification and functional analysis of LncRNA-XIST ceRNA network in prostate cancer

description: Additional file 6.
DOI: 10.6084/m9.figshare.20727520
title: Additional file 9 of Identification and functional analysis of LncRNA-XIST ceRNA network in prostate cancer

description: Additional file 9.
DOI: 10.6084/m9.figshare.11814672.v1
title: The developmental dynamics of the sweet sorghum root transcriptome elucidate the differentiation of apoplastic barriers

description: Apoplastic barriers in the endodermis, such as Casparian strips and suberin lamellae, control the passage of water and minerals into the stele. Apoplastic barriers are thus thought to contribute to salt exclusion in salt-excluding plants such as sweet sorghum (<i>Sorghum bicolor</i>). However, little is known about the genes involved in the development of the apoplastic barrier. Here, we identified candidate genes involved in Casparian strip and suberin lamella development in the roots of a sweet sorghum line (M-81E). Three distinct developmental regions (no differentiation, developing, and mature) were identified based on Casparian strip and suberin lamella staining in root cross sections. Sequencing of RNA extracted from these distinct sections identified key genes participating in the differentiation of the apoplastic barrier. The different sections were structurally distinct, presumably due to differences in gene expression. Genes controlling the phenylpropanoid pathway, fatty acid elongation, and fatty acid ω-hydroxylation appeared to be directly responsible for the formation of the apoplastic barrier. Our dataset elucidates the molecular processes underpinning apoplastic barrier development and provides a basis for future research on molecular mechanisms of apoplastic barrier formation and salt exclusion. <b>Abbreviations:</b> SHR, SHORTROOT; MYB, MYB DOMAIN PROTEIN; CIFs, Casparian strip integrity factors; CASP, Casparian strip domain proteins; PER, peroxidase; ESB1, ENHANCED SUBERIN1; CS, Casparian strip; RPKM, reads per kilobase per million reads; DEGs, differentially expressed genes; FDR, false discovery rate; GO, Gene Ontology; KEGG, Kyoto Encyclopedia of Genes and Genomes; RNA-seq, RNA sequencing; PAL, phenylalanine ammonia-lyase; CYP, cytochrome P450 monooxygenases; 4CL, 4-coumarate-CoA ligase; AAE5, ACYL-ACTIVATING ENZYME5; CCR, cinnamoyl CoA reductase; TKPR, TETRAKETIDE ALPHA-PYRONE REDUCTASE1; CAD, cinnamyl alcohol dehydrogenase; HST, shikimate <i>O</i>-hydroxycinnamoyltransferase; PMAT2, PHENOLIC GLUCOSIDE MALONYLTRANSFERASE2; CCOAOMT, caffeoyl-CoA <i>O</i>-methyltransferase; KCS, β-ketoacyl-CoA synthase; CUT1, CUTICULAR PROTEIN1; DET2, 5-alpha-reductase; TAX, 3ʹ-<i>N</i>-debenzoyl-2ʹ-deoxytaxol <i>N</i>-benzoyltransferase; CER1, ECERIFERUM1; FAR, fatty acyl reductase; AF-CoA, alcohol-forming fatty acyl-CoA reductase; ABCG, ATP-binding cassette, subfamily G; ERF, ethylene-responsive transcription factor; HSF, heat stress transcription factor; NTF, NUCLEAR TRANSCRIPTION FACTOR Y SUBUNIT B-5; GPAT, glycerol 3-phosphate acyltransferase.
DOI: 10.6084/m9.figshare.20727499.v1
title: Additional file 3 of Identification and functional analysis of LncRNA-XIST ceRNA network in prostate cancer

description: Additional file 3.
DOI: 10.6084/m9.figshare.11814672
title: The developmental dynamics of the sweet sorghum root transcriptome elucidate the differentiation of apoplastic barriers

description: Apoplastic barriers in the endodermis, such as Casparian strips and suberin lamellae, control the passage of water and minerals into the stele. Apoplastic barriers are thus thought to contribute to salt exclusion in salt-excluding plants such as sweet sorghum (<i>Sorghum bicolor</i>). However, little is known about the genes involved in the development of the apoplastic barrier. Here, we identified candidate genes involved in Casparian strip and suberin lamella development in the roots of a sweet sorghum line (M-81E). Three distinct developmental regions (no differentiation, developing, and mature) were identified based on Casparian strip and suberin lamella staining in root cross sections. Sequencing of RNA extracted from these distinct sections identified key genes participating in the differentiation of the apoplastic barrier. The different sections were structurally distinct, presumably due to differences in gene expression. Genes controlling the phenylpropanoid pathway, fatty acid elongation, and fatty acid ω-hydroxylation appeared to be directly responsible for the formation of the apoplastic barrier. Our dataset elucidates the molecular processes underpinning apoplastic barrier development and provides a basis for future research on molecular mechanisms of apoplastic barrier formation and salt exclusion. <b>Abbreviations:</b> SHR, SHORTROOT; MYB, MYB DOMAIN PROTEIN; CIFs, Casparian strip integrity factors; CASP, Casparian strip domain proteins; PER, peroxidase; ESB1, ENHANCED SUBERIN1; CS, Casparian strip; RPKM, reads per kilobase per million reads; DEGs, differentially expressed genes; FDR, false discovery rate; GO, Gene Ontology; KEGG, Kyoto Encyclopedia of Genes and Genomes; RNA-seq, RNA sequencing; PAL, phenylalanine ammonia-lyase; CYP, cytochrome P450 monooxygenases; 4CL, 4-coumarate-CoA ligase; AAE5, ACYL-ACTIVATING ENZYME5; CCR, cinnamoyl CoA reductase; TKPR, TETRAKETIDE ALPHA-PYRONE REDUCTASE1; CAD, cinnamyl alcohol dehydrogenase; HST, shikimate <i>O</i>-hydroxycinnamoyltransferase; PMAT2, PHENOLIC GLUCOSIDE MALONYLTRANSFERASE2; CCOAOMT, caffeoyl-CoA <i>O</i>-methyltransferase; KCS, β-ketoacyl-CoA synthase; CUT1, CUTICULAR PROTEIN1; DET2, 5-alpha-reductase; TAX, 3ʹ-<i>N</i>-debenzoyl-2ʹ-deoxytaxol <i>N</i>-benzoyltransferase; CER1, ECERIFERUM1; FAR, fatty acyl reductase; AF-CoA, alcohol-forming fatty acyl-CoA reductase; ABCG, ATP-binding cassette, subfamily G; ERF, ethylene-responsive transcription factor; HSF, heat stress transcription factor; NTF, NUCLEAR TRANSCRIPTION FACTOR Y SUBUNIT B-5; GPAT, glycerol 3-phosphate acyltransferase.
DOI: 10.14272/bzuxiojqejocjj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H16N2O3/c1-10-13(18-9-8-17-7-6-16)15-12-5-3-2-4-11(12)14-10/h2-5,16H,6-9H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.49 (bs, 1H, OH), 2.65 (s, 3H, CH3), 3.66–3.73 (m, 2H, CH2), 3.73–3.80 (m, 2H, CH2), 3.91–3.98 (m, 2H, CH2), 4.63–4.70 (m, 2H, CH2), 7.49–7.55 (m, 1H, HAr), 7.55–7.63 (m, 1H, HAr), 7.77 (dd, J = 8.1 Hz, J = 1.5 Hz, 1H, HAr), 7.93 (dd, J = 8.2 Hz, J = 1.6 Hz, 1H, HAr).
DOI: 10.14272/bzuxiojqejocjj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H16N2O3/c1-10-13(18-9-8-17-7-6-16)15-12-5-3-2-4-11(12)14-10/h2-5,16H,6-9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bzuxiojqejocjj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H16N2O3/c1-10-13(18-9-8-17-7-6-16)15-12-5-3-2-4-11(12)14-10/h2-5,16H,6-9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 20.5 (CH3), 61.9 (CH2), 65.8 (CH2), 69.5 (CH2), 72.6 (CH2), 126.7 (CH), 126.9 (CH), 128.1 (CH), 129.1 (CH), 138.6 (Cq), 139.8 (Cq), 148.2 (Cq), 156.2 (Cq).
DOI: 10.14272/bzuxiojqejocjj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H16N2O3/c1-10-13(18-9-8-17-7-6-16)15-12-5-3-2-4-11(12)14-10/h2-5,16H,6-9H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 250 (19) [M+2H]+, 249 (100) [M+H]+, 187 (26), 161 (74), 160 (27), 143 (20), 133 (61), 109 (22), 107 (19), 105 (26), 97 (27), 95 (46), 93 (30), 91 (47). HRMS–FAB (m/z): [M + H]+ calcd for C13H17O3N2 249.1234; found 249.1235.
DOI: 10.14272/bzuxiojqejocjj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H16N2O3/c1-10-13(18-9-8-17-7-6-16)15-12-5-3-2-4-11(12)14-10/h2-5,16H,6-9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bzuxiojqejocjj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H16N2O3/c1-10-13(18-9-8-17-7-6-16)15-12-5-3-2-4-11(12)14-10/h2-5,16H,6-9H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3284, 2978, 2946, 2922, 2890, 2859, 1612, 1585, 1577, 1502, 1468, 1422, 1398, 1381, 1351, 1324, 1289, 1254, 1225, 1188, 1129, 1119, 1067, 1050, 1033, 1011, 996, 938, 899, 882, 851, 824, 806, 788, 759, 742, 717, 697, 679, 613, 575, 567, 552, 487, 466, 446, 414, 399, 380 cm–1.
DOI: 10.14272/bzuxiojqejocjj-uhfffaoysa-n.1
title: 2-(2-((3-methylquinoxalin-2-yl)oxy)ethoxy)ethan-1-ol
title: InChI=1S/C13H16N2O3/c1-10-13(18-9-8-17-7-6-16)15-12-5-3-2-4-11(12)14-10/h2-5,16H,6-9H2,1H3

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/C13H16N2O3/c1-10-13(18-9-8-17-7-6-16)15-12-5-3-2-4-11(12)14-10/h2-5,16H,6-9H2,1H3, and canonical SMILES descriptor[cheminf_000007]: OCCOCCOc1nc2ccccc2nc1C, 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-18535

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 86.0 - 87.0 (°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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/jurxdhwxkbaokb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H20N2Si/c1-4-17(5-2,6-3)14-11-15-12-9-7-8-10-13(12)16-14/h7-11H,4-6H2,1-3H3

description: dataset for mass spectrometry (MS)
 
 EI (m/z, 70 eV, 20 °C): 244 (34) [M]+, 217 (21), 216 (100), 215 (55), 205 (31), 188 (27), 187 (30), 160 (11), 159 (34), 158 (11), 157 (33). HRMS–EI (m/z): [M]+ calcd for C14H20N228Si1 244.1396; found 244.1396.
DOI: 10.14272/jurxdhwxkbaokb-uhfffaoysa-n.1
title: 2-(triethylsilyl)quinoxaline
title: InChI=1S/C14H20N2Si/c1-4-17(5-2,6-3)14-11-15-12-9-7-8-10-13(12)16-14/h7-11H,4-6H2,1-3H3

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/C14H20N2Si/c1-4-17(5-2,6-3)14-11-15-12-9-7-8-10-13(12)16-14/h7-11H,4-6H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC[Si](c1cnc2c(n1)cccc2)(CC)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]:
 
 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-21409

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000470 | mass spectrometry (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/jurxdhwxkbaokb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H20N2Si/c1-4-17(5-2,6-3)14-11-15-12-9-7-8-10-13(12)16-14/h7-11H,4-6H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, CDCl3, ppm) δ = 3.1 5 (3C), 7.5 (3C), 129.5, 129.6, 129.9, 130.1, 141.8, 144.3, 148.6, 164.1. Impurities: 4.15 ppm, 7.78 ppm, 137.6 ppm, 143.6 ppm, 144.5 ppm.
DOI: 10.14272/jurxdhwxkbaokb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H20N2Si/c1-4-17(5-2,6-3)14-11-15-12-9-7-8-10-13(12)16-14/h7-11H,4-6H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3063, 2952, 2936, 2910, 2874, 1565, 1524, 1482, 1456, 1412, 1378, 1366, 1305, 1279, 1237, 1201, 1152, 1125, 1088, 1057, 1006, 965, 924, 867, 853, 813, 798, 759, 722, 705, 619, 599, 571, 547, 534, 480, 439, 401 cm–1.
DOI: 10.14272/jurxdhwxkbaokb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H20N2Si/c1-4-17(5-2,6-3)14-11-15-12-9-7-8-10-13(12)16-14/h7-11H,4-6H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, CDCl3, ppm) δ = 0.86–1.19 (m, 15H, CH2 and CH3), 7.68–7.80 (m, 2H, HAr), 8.02–8.13 (m, 1H, HAr), 8.13–8.25 (m, 1H, HAr), 8.88 (s, 1H, HAr). Impurities: (quinoxaline and triethylsilane) at 7.9, 8.8 ppm and 1.65, 0.55 ppm respectively.
DOI: 10.14272/crmpjyvbjfgwfz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C24H22N2O2/c1-15-16(2)26-24-14-22(18-7-11-20(28-4)12-8-18)21(13-23(24)25-15)17-5-9-19(27-3)10-6-17/h5-14H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 131.0, 129.2, 113.6.
DOI: 10.14272/crmpjyvbjfgwfz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C24H22N2O2/c1-15-16(2)26-24-14-22(18-7-11-20(28-4)12-8-18)21(13-23(24)25-15)17-5-9-19(27-3)10-6-17/h5-14H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 131.0, 129.2, 113.6, 55.2, 23.2.
DOI: 10.14272/crmpjyvbjfgwfz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H22N2O2/c1-15-16(2)26-24-14-22(18-7-11-20(28-4)12-8-18)21(13-23(24)25-15)17-5-9-19(27-3)10-6-17/h5-14H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 23.3 (2C, CH3), 55.3 (2C, OCH3), 113.7 (4C, CH), 129.3 (2C, CH), 131.2 (4C, CH), 133.2 (2C, Cq), 140.3 (2C, Cq), 142.0 (2C, Cq), 153.6 (2C, Cq), 158.9 (2C, Cq).
DOI: 10.14272/crmpjyvbjfgwfz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H22N2O2/c1-15-16(2)26-24-14-22(18-7-11-20(28-4)12-8-18)21(13-23(24)25-15)17-5-9-19(27-3)10-6-17/h5-14H,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3004, 2993, 2945, 2904, 2827, 1605, 1572, 1513, 1472, 1465, 1446, 1438, 1404, 1391, 1364, 1320, 1289, 1247, 1222, 1171, 1111, 1044, 1037, 1023, 1006, 989, 960, 945, 899, 888, 850, 832, 816, 800, 756, 728, 713, 662, 649, 640, 619, 609, 564, 552, 541, 516, 496, 484, 455, 424, 416, 408, 391, 381 cm–1.
DOI: 10.14272/crmpjyvbjfgwfz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H22N2O2/c1-15-16(2)26-24-14-22(18-7-11-20(28-4)12-8-18)21(13-23(24)25-15)17-5-9-19(27-3)10-6-17/h5-14H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.75 (s, 6H, CH3), 3.80 (s, 6H, OCH3), 6.76–6.84 (m, 4H, HPhenyl), 7.10–7.19 (m, 4H, HPhenyl), 7.98 (s, 2H, HQuinoxaline).
DOI: 10.14272/crmpjyvbjfgwfz-uhfffaoysa-n.1
title: 6,7-bis(4-methoxyphenyl)-2,3-dimethylquinoxaline
title: InChI=1S/C24H22N2O2/c1-15-16(2)26-24-14-22(18-7-11-20(28-4)12-8-18)21(13-23(24)25-15)17-5-9-19(27-3)10-6-17/h5-14H,1-4H3

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/C24H22N2O2/c1-15-16(2)26-24-14-22(18-7-11-20(28-4)12-8-18)21(13-23(24)25-15)17-5-9-19(27-3)10-6-17/h5-14H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1cc2nc(C)c(nc2cc1c1ccc(cc1)OC)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-20065

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 148.0 - 245.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (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/crmpjyvbjfgwfz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H22N2O2/c1-15-16(2)26-24-14-22(18-7-11-20(28-4)12-8-18)21(13-23(24)25-15)17-5-9-19(27-3)10-6-17/h5-14H,1-4H3

description: dataset for mass spectrometry (MS)
 
 MS (ESI), m/z (%): 451 (24), 372 (25) [M+2H]+, 371 (100) [M+H]+. HRMS–ESI (m/z): [M + H]+ calcd for C24H23N2O2 371.1681; found 371.1749.
DOI: 10.14272/madgyeapsrgwqn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H9N2.3C4H9.Sn/c1-7-5-9-10(6-8(7)2)12-4-3-11-9;3*1-3-4-2;/h3,5-6H,1-2H3;3*1,3-4H2,2H3;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, CDCl3, ppm) δ = 10.3 (s+d+d, 1JC,117Sn = 324.5 Hz, 1JC,119Sn = 339.6 Hz, 3C, CH2, SnCH2), 13.8 (s, 3C, CH3, SnCH2CH2CH2CH3), 20.3 (CH3), 20.4 (CH3), 27.4 (s+d+d, 2JC,117Sn = 54.4 Hz, 2JC,119Sn = 56.8 Hz, 3C, CH2, SnCH2CH2), 29.2 (s+d, 3JC,117Sn = 3JC,119Sn = 21.1 Hz, 3C, CH2, SnCH2CH2CH2),128.7 (s+d, 4JC,117Sn = 4JC,119Sn = 6.8 Hz, CH, SnCNCCH), 128.9 (s+d, 5JC,117Sn = 5JC,119Sn = 5.0 Hz, CH, SnCCNCCH), 139.6 (Cq), 139.8 (Cq), 140.5 (s+d, 4JC,117Sn = 4JC,119Sn = 8.0 Hz, Cq, SnCCNC), 144.4 (s+d+d, 3JC,117Sn = 51.3 Hz, 3JC,119Sn = 53.5 Hz, Cq, SnCNC), 149.5 (s+d+d, 2JC,117Sn = 78.7 Hz, 2JC,119Sn = 82.3 Hz, CH, SnCCH), 170.9 (s+d+d, 1JC,117Sn = 410.4 Hz, 1JC,119Sn = 431.4 Hz, Cq, SnC).