cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7076121
title: Data_AdditiveManufacturing_Novak_2022

description: Data for the planned article in Additive Manufacturing in 2022.
DOI: 10.5281/zenodo.7076120
title: Data_AdditiveManufacturing_Novak_2022

description: Data for the planned article in Additive Manufacturing in 2022.
DOI: 10.5519/qd.24gzmxlm
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (887828 records)
DOI: 10.25375/uct.19867798.v1
title: Economic Evaluation of Psychological Treatments for Common Mental Disorders in Low-and Middle-Income Countries: DATASET for a Systematic Review

description: This dataset contains information extracted from papers reporting economic evaluations of psychological treatments for Common Mental Disorders in Low-Middle Income Countries. Databases searched: PubMed; EbscoHost; Scopus; Web of Science; Cochrane Library; NHS Economic Evaluation Database (NHS EED); Cost-Effectiveness Analysis Registry; and the Africa-Wide Information (AWI); African Journals Online (AJoL) and Google Scholar platforms. <br> Papers published up to June 2021 were included.
DOI: 10.25375/uct.19867798
title: Economic Evaluation of Psychological Treatments for Common Mental Disorders in Low-and Middle-Income Countries: DATASET for a Systematic Review

description: This dataset contains information extracted from papers reporting economic evaluations of psychological treatments for Common Mental Disorders in Low-Middle Income Countries. Databases searched: PubMed; EbscoHost; Scopus; Web of Science; Cochrane Library; NHS Economic Evaluation Database (NHS EED); Cost-Effectiveness Analysis Registry; and the Africa-Wide Information (AWI); African Journals Online (AJoL) and Google Scholar platforms. <br> Papers published up to June 2021 were included.
DOI: 10.6084/m9.figshare.21113863
title: holothuria_glaberrima_zanfona_1.fasta.gz

description: ........
DOI: 10.6084/m9.figshare.21113863.v1
title: holothuria_glaberrima_zanfona_1.fasta.gz

description: ........
DOI: 10.25375/uct.16594760
title: Improving an aqueous two-phase process for C-phycocyanin extraction from Spirulina - Appendices

description: This item gives each appendix item for the MSc thesis titled: ‘Improving a process using aqueous two-phase systems for C-phycocyanin extraction from Spirulina,’ authored by James Hockey, and supervised by Prof. Susan T L Harrison and co-supervised by Dr Marijke Fagan-Endres.The contents guide provides the list of appendices as well as a short description for each.
DOI: 10.25375/uct.16594760.v2
title: Improving an aqueous two-phase process for C-phycocyanin extraction from Spirulina - Appendices

description: This item gives each appendix item for the MSc thesis titled: ‘Improving a process using aqueous two-phase systems for C-phycocyanin extraction from Spirulina,’ authored by James Hockey, and supervised by Prof. Susan T L Harrison and co-supervised by Dr Marijke Fagan-Endres.The contents guide provides the list of appendices as well as a short description for each.
DOI: 10.25375/uct.16594760.v1
title: Improving a process using aqueous two-phase systems for C-phycocyanin extraction from Spirulina - Appendices

description: This item gives each appendix item for the MSc thesis titled: ‘Improving a process using aqueous two-phase systems for C-phycocyanin extraction from Spirulina,’ authored by James Hockey, and supervised by Prof. Susan T L Harrison and co-supervised by Dr Marijke Fagan-Endres.The contents guide provides the list of appendices as well as a short description for each.
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n.1
title: 1-(1-benzyl-2-phenyl-1H-indol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.14 (d, J = 8.1 Hz, 1H), 7.41–7.37 (m, 1H), 7.34–7.26 (m, 3H), 7.23–7.17 (m, 7H), 6.84–6.82 (m, 2H), 5.10 (s, 2H). Impurities: spectrum contains ethyl acetate (4.05 ppm, 2.00 ppm, 1.18 ppm), water (1.55 ppm) and grease (0.008 ppm, 0.086 ppm, 1.26 ppm). For full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-CDVMGELSTO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -62.75 (CF3), [(-80.76)–(-80.95) (m)], [(-113.47)–(-113.79) (m)], [(-120.43)–(-120.58) (m)], [(-120.59)–(-120.80) (m)], -122.08 (p, J = 14.0, 12.9 Hz), [(-122.55)–(-122.81) (m)], [(-126.06)–(-126.31) (m)].
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 749 (32) [M+2]+, 748 (100) [M+1]+, 747 (56) [M]+, 378 (70), 159 (61). HRMS (C30H16F18NO): calcd 748.0939, found 748.0940.
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1670 (m), 1619 (w), 1521 (w), 1479 (w), 1463 (w), 1446 (w), 1441 (w), 1421 (w), 1402 (m), 1366 (w), 1336 (vs), 1288 (w), 1227 (vs), 1197 (vs), 1183 (vs), 1150 (vs), 1133 (vs), 1108 (vs), 1079 (s), 1062 (vs), 1031 (w), 1016 (s), 1009 (s), 989 (w), 975 (w), 955 (w), 939 (w), 929 (w), 922 (w), 871 (w), 834 (s), 816 (m), 792 (m), 772 (s), 747 (vs), 735 (s), 720 (m), 700 (s), 683 (m), 666 (m), 647 (m), 639 (m), 616 (m), 592 (m), 569 (m), 561 (m), 552 (s), 527 (vs), 493 (w), 482 (w), 465 (w), 449 (w), 431 (w), 415 (w), 404 (w), 382 (w) cm–1.
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(2-phenyl-1-(4-(trifluoromethyl)benzyl)-1H-indol-3-yl)octan-1-one
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: This dataset contains experimental data from a sample (InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.26 (d, J = 8.0 Hz, 1H), 7.56–7.47 (m, 3H), 7.46–7.38 (m, 3H), 7.36–7.28 (m, 3H), 7.24 (d, J = 8.2 Hz, 1H), 7.04 (d, J = 8.1 Hz, 2H), 5.25 (s, 2H). Impurities: spectrum contains water (1.56 ppm), cyclohexane (1.44 ppm) and grease (1.29 ppm, 0.88 ppm, 0.11 ppm) signals.
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 180.5 (t, J = 28.4 Hz), 149.1, 140.2, 136.4, 130.4, 130.4 (q, J = 33.1 Hz), 130.2 (+, CH, 2C), 130.1 (+, CH), 128.6 (+, CH, 2C), 126.8, 126.5 (+, CH, 2C), 126.1 (q, J = 3.8 Hz, +, CH, 2C), 124.7 (+, CH), 124.1 (+, CH), 124.0 (q, J = 272.0 Hz), 122.3 (t, J = 3.3 Hz, +, CH), 111.7 (t, J = 2.6 Hz), 111.0 (+, CH), 47.7 (–, CH2), C-atoms of the F-chain (7C) are not seen in the spectrum. Impurities: spectrum contains cyclohexane (27.1 ppm) and grease (29.9 ppm) signals.
DOI: 10.14272/uxfiqmghymomfw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)20-18-8-4-5-9-19(18)49(21(20)16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24(33,34)35/h1-13H,14H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3057 (vw), 3033 (vw), 3004 (vw), 2955 (w), 2924 (w), 2868 (vw), 2853 (w), 1696 (w), 1643 (vs), 1605 (w), 1579 (w), 1564 (vw), 1524 (w), 1497 (w), 1475 (w), 1460 (s), 1445 (m), 1414 (vs), 1380 (m), 1364 (s), 1346 (w), 1337 (w), 1330 (w), 1276 (m), 1255 (s), 1224 (w), 1187 (vs), 1143 (vs), 1128 (vs), 1101 (vs), 1077 (m), 1044 (vs), 1027 (vs), 1001 (m), 975 (w), 926 (w), 911 (w), 901 (w), 884 (vs), 863 (s), 817 (w), 805 (w), 792 (m), 781 (s), 765 (s), 752 (vs), 741 (vs), 724 (vs), 700 (vs), 677 (vs), 620 (m), 575 (s), 562 (s), 550 (s), 528 (m), 493 (m), 456 (m), 446 (s), 419 (w), 404 (w), 391 (w), 380 (w) cm–1.
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -72.66.
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 380 (62) [M+1]+, 379 (41) [M]+, 310 (21), 133 (27), 95 (22), 91 (100). HRMS (C23H17F3NO): calcd 380.1257, found 380.1255.
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = δ 176.4 (q, J = 36.2 Hz), 149.8, 136.6, 136.1, 130.4 (+, CH, 2C), 130.2, 130.0 (+, CH), 129.0 (+, CH, 2C), 128.3 (+, CH, 2C), 127.9 (+, CH), 126.8, 126.1 (+, CH, 2C), 124.5 (+, CH), 124.0 (+, CH), 122.2 (+, CH), 116.6 (q, J = 289.8 Hz), 111.3 (+, CH), 109.6, 48.1 (–, CH2). Impurities: spectrum contains grease (29.8 ppm) signal.
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.27 (d, J = 8.1 Hz, 1H), 7.44–7.39 (m, 1H), 7.38–7.27 (m, 3H), 7.26–7.20 (m, 4H), 7.21–7.13 (m, 3H), 6.87–6.80 (m, 2H), 5.08 (s, 2H). Impurities: spectrum contains unknown impurity, water (1.55 ppm) and grease (0.08 ppm, 0.85 ppm, 1.26 pm) signals (10%). The yield has been adjusted accordingly.
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ulpqjgccebgdab-uhfffaoysa-n.1
title: 1-(1-benzyl-2-phenyl-1H-indol-3-yl)-2,2,2-trifluoroethan-1-one
title: InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: This dataset contains experimental data from a sample (InChI=1S/C23H16F3NO/c24-23(25,26)22(28)20-18-13-7-8-14-19(18)27(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/uwxzjiwlwrkqhs-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3046 (w), 3030 (vw), 2955 (w), 2922 (w), 2870 (w), 2853 (w), 1625 (vs), 1605 (w), 1575 (w), 1526 (w), 1510 (w), 1497 (w), 1475 (w), 1459 (m), 1445 (w), 1409 (s), 1400 (vs), 1368 (w), 1349 (w), 1322 (vs), 1238 (w), 1228 (w), 1200 (w), 1180 (m), 1163 (vs), 1152 (vs), 1116 (vs), 1108 (vs), 1062 (vs), 1041 (s), 1028 (m), 1014 (s), 975 (w), 955 (w), 942 (w), 932 (w), 912 (w), 885 (vs), 871 (m), 853 (w), 836 (vs), 792 (w), 783 (m), 762 (m), 755 (s), 748 (vs), 732 (vs), 703 (vs), 697 (vs), 684 (s), 674 (s), 666 (s), 657 (m), 629 (w), 619 (m), 596 (w), 574 (w), 564 (m), 533 (m), 496 (w), 476 (w), 456 (m), 416 (m), 404 (m), 382 (w) cm–1.
DOI: 10.14272/uwxzjiwlwrkqhs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.23 (dd, J = 7.6, 1.4 Hz, 1H), 7.53 (d, J = 8.1 Hz, 2H), 7.37–7.21 (m, 8H), 7.22–7.13 (m, 1H), 7.14–7.05 (m, 4H), 6.96 (dd, J = 7.3, 2.2 Hz, 2H), 5.29 (s, 2H). Impurities: Spectrum contains an unidentified impurity not separable from the product, water (1.60 ppm) and grease (0.08 ppm, 0.87 ppm and 1.26 ppm). The yield has been down calculated accordingly.
DOI: 10.14272/uwxzjiwlwrkqhs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 191.9, 147.5, 143.5, 137.0, 136.8, 132.1 (q, J = 32.4 Hz), 130.9 (+, CH, 2C), 130.4, 130.3 (q, J = 242.8 Hz), 129.3 (+, CH), 129.2 (+, CH, 2C), 129.0 (+, CH, 2C), 128.2 (+, CH, 2C), 127.8 (+, CH), 127.8, 126.1 (+, CH, 2C), 124.6 (q, J = 3.8 Hz, +, CH, 2C), 124.1 (+, CH), 123.1 (+, CH), 122.2 (+, CH), 115.1, 111.0 (+, CH), 48.1 (–, CH2). Impurities: spectrum contains an unidentified impurity not separable from the product and grease (27.0 ppm).
DOI: 10.14272/uwxzjiwlwrkqhs-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uwxzjiwlwrkqhs-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 457 (33) [M+1]+, 456 (100) [M]+, 455 (66), 133 (18), 105 (36), 95 (24), 91 (80). HRMS (C29H21F3NO): calcd 456.1570, found 456.1571.
DOI: 10.14272/uwxzjiwlwrkqhs-uhfffaoysa-n.1
title: (1-benzyl-2-phenyl-1H-indol-3-yl)(4-(trifluoromethyl)phenyl)methanone
title: InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2). The datasets from the following experiments are available: mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uwxzjiwlwrkqhs-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uwxzjiwlwrkqhs-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)23-17-15-22(16-18-23)28(34)26-24-13-7-8-14-25(24)33(19-20-9-3-1-4-10-20)27(26)21-11-5-2-6-12-21/h1-18H,19H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -63.11.
DOI: 10.14272/xpswwfdifqngiq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xpswwfdifqngiq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3254 (w), 3207 (w), 3085 (w), 1666 (vs), 1575 (s), 1547 (m), 1530 (vs), 1493 (s), 1475 (w), 1443 (s), 1375 (w), 1363 (w), 1302 (vs), 1256 (m), 1183 (w), 1123 (m), 1094 (w), 907 (m), 871 (w), 847 (m), 834 (w), 817 (m), 798 (m), 754 (vs), 730 (w), 687 (vs), 657 (s), 605 (w), 579 (m), 551 (w), 543 (w), 523 (m), 513 (m), 492 (m), 479 (w), 465 (m), 429 (w), 414 (w) cm–1.