cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.5682856
title: Distinct protoconchs recognised in three of the larger Mediterranean <i>Cerithium</i> species (Caenogastropoda: Cerithiidae)

description: The gastropod genus <i>Cerithium</i> includes several polymorphic species which are hardly distinguishable using a morphological approach based on teleoconch characters. Here we show that protoconch characters can be reliably used to identify the larger Mediterranean species (<i>Cerithium alucastrum</i>, <i>C. repandum</i> and <i>C. vulgatum</i>), and to assess their intraspecific variability. Based on a large amount of morphological data, we show that a multispiral, strongly sculptured protoconch (traditionally associated with <i>C. vulgatum</i>) is found in <i>C. alucastrum</i>. This species originated in the Pliocene. A multispiral, weakly sculptured protoconch, not observed previously, is reported for <i>C. vulgatum</i>. A paucispiral protoconch, distinct from those observed previously for <i>C. lividulum</i> and <i>C. renovatum</i>, is reported for <i>C. repandum</i> and can be used for recognising its wide intraspecific variation and understanding its geographical distribution. <i>Cerithium repandum</i>, previously doubtfully recorded outside its type locality, extends back to the mid-Pliocene and is today rather widely distributed in the Mediterranean, although absent from the Aegean Sea and the Alboran Sea. We describe the larval development of <i>C. repandum</i> and <i>C. vulgatum</i> for the first time, confirming their respective non-planktotrophic and planktotrophic development previously inferred from protoconch morphology. Also, we report a possible case of morphological convergence between <i>C. repandum</i> and <i>C. vulgatum</i> occurring in harbour sites, where we found a distinct (possibly Anthropocene) shell form not described previously from other Recent or fossil material.
DOI: 10.14272/pgvkmmqgncntha-fyddrarisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C54H42N4O4/c1-3-61-53(59)39-21-17-37(18-22-39)51-47-31-27-43(55-47)41(25-15-35-11-7-5-8-12-35)45-29-33-49(57-45)52(38-19-23-40(24-20-38)54(60)62-4-2)50-34-30-46(58-50)42(44-28-32-48(51)56-44)26-16-36-13-9-6-10-14-36/h5-34,55,58H,3-4H2,1-2H3/b25-15+,26-16+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.28 (bs, 2H, 2 × NH), 1.57 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.60 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.37 (d, 3J = 15.9 Hz, 2H, 2 × CH=CH‑Ph), 7.47 (t, 3J = 7.4 Hz, 2H, 2 × CHPh), 7.59 (t, 3J = 7.6 Hz, 4H, 4 × CHPh), 7.94 (d, 3J = 7.4 Hz, 4H, 4 × CHPh), 8.29 (d, 3J = 8.2 Hz, 4H, 4 × o‑CHAr), 8.47 (d, 3J = 8.2 Hz, 4H, 2 × m‑CHAr), 8.78 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.45 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.58 (d, 3J = 15.9 Hz, 2H, 2 × CH=CH‑Ph). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.55 ppm).
DOI: 10.14272/pgvkmmqgncntha-fyddrarisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C54H42N4O4/c1-3-61-53(59)39-21-17-37(18-22-39)51-47-31-27-43(55-47)41(25-15-35-11-7-5-8-12-35)45-29-33-49(57-45)52(38-19-23-40(24-20-38)54(60)62-4-2)50-34-30-46(58-50)42(44-28-32-48(51)56-44)26-16-36-13-9-6-10-14-36/h5-34,55,58H,3-4H2,1-2H3/b25-15+,26-16+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH3), 61.5 (–, 2 × CH2), 117.5 (Cq), 119.5 (Cq), 127.1 (+, CH), 128.1 (+, CH), 128.6 (+, CH), 128.7 (+, CH), 129.2 (+, CH), 130.1 (Cq), 134.6 (+, CH), 138.0 (Cq), 143.8 (+, CH), 147.0 (Cq), 167.0 (Cq, 2 × COO). Distribution of remaining carbons (36C) on listed signals not clear.
DOI: 10.14272/pgvkmmqgncntha-fyddrarisa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C54H42N4O4/c1-3-61-53(59)39-21-17-37(18-22-39)51-47-31-27-43(55-47)41(25-15-35-11-7-5-8-12-35)45-29-33-49(57-45)52(38-19-23-40(24-20-38)54(60)62-4-2)50-34-30-46(58-50)42(44-28-32-48(51)56-44)26-16-36-13-9-6-10-14-36/h5-34,55,58H,3-4H2,1-2H3/b25-15+,26-16+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2976 (vw), 1712 (w), 1604 (w), 1555 (vw), 1494 (vw), 1472 (vw), 1401 (vw), 1364 (vw), 1306 (vw), 1268 (w), 1175 (w), 1098 (w), 1021 (w), 971 (w), 928 (w), 867 (vw), 795 (w), 751 (w), 735 (w), 689 (w), 634 (vw), 525 (vw), 393 (vw) cm–1.
DOI: 10.6084/m9.figshare.5682856.v2
title: Distinct protoconchs recognised in three of the larger Mediterranean <i>Cerithium</i> species (Caenogastropoda: Cerithiidae)

description: The gastropod genus <i>Cerithium</i> includes several polymorphic species which are hardly distinguishable using a morphological approach based on teleoconch characters. Here we show that protoconch characters can be reliably used to identify the larger Mediterranean species (<i>Cerithium alucastrum</i>, <i>C. repandum</i> and <i>C. vulgatum</i>), and to assess their intraspecific variability. Based on a large amount of morphological data, we show that a multispiral, strongly sculptured protoconch (traditionally associated with <i>C. vulgatum</i>) is found in <i>C. alucastrum</i>. This species originated in the Pliocene. A multispiral, weakly sculptured protoconch, not observed previously, is reported for <i>C. vulgatum</i>. A paucispiral protoconch, distinct from those observed previously for <i>C. lividulum</i> and <i>C. renovatum</i>, is reported for <i>C. repandum</i> and can be used for recognising its wide intraspecific variation and understanding its geographical distribution. <i>Cerithium repandum</i>, previously doubtfully recorded outside its type locality, extends back to the mid-Pliocene and is today rather widely distributed in the Mediterranean, although absent from the Aegean Sea and the Alboran Sea. We describe the larval development of <i>C. repandum</i> and <i>C. vulgatum</i> for the first time, confirming their respective non-planktotrophic and planktotrophic development previously inferred from protoconch morphology. Also, we report a possible case of morphological convergence between <i>C. repandum</i> and <i>C. vulgatum</i> occurring in harbour sites, where we found a distinct (possibly Anthropocene) shell form not described previously from other Recent or fossil material.
DOI: 10.14272/pgvkmmqgncntha-fyddrarisa-n.1
title: C54H42N4O4
title: InChI=1S/C54H42N4O4/c1-3-61-53(59)39-21-17-37(18-22-39)51-47-31-27-43(55-47)41(25-15-35-11-7-5-8-12-35)45-29-33-49(57-45)52(38-19-23-40(24-20-38)54(60)62-4-2)50-34-30-46(58-50)42(44-28-32-48(51)56-44)26-16-36-13-9-6-10-14-36/h5-34,55,58H,3-4H2,1-2H3/b25-15+,26-16+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: This dataset contains experimental data from a sample (InChI=1S/C54H42N4O4/c1-3-61-53(59)39-21-17-37(18-22-39)51-47-31-27-43(55-47)41(25-15-35-11-7-5-8-12-35)45-29-33-49(57-45)52(38-19-23-40(24-20-38)54(60)62-4-2)50-34-30-46(58-50)42(44-28-32-48(51)56-44)26-16-36-13-9-6-10-14-36/h5-34,55,58H,3-4H2,1-2H3/b25-15+,26-16+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/pgvkmmqgncntha-fyddrarisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C54H42N4O4/c1-3-61-53(59)39-21-17-37(18-22-39)51-47-31-27-43(55-47)41(25-15-35-11-7-5-8-12-35)45-29-33-49(57-45)52(38-19-23-40(24-20-38)54(60)62-4-2)50-34-30-46(58-50)42(44-28-32-48(51)56-44)26-16-36-13-9-6-10-14-36/h5-34,55,58H,3-4H2,1-2H3/b25-15+,26-16+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 811 (100) [M + H]+, 810 (68) [M]+, 663 (100), 647 (37), 460 (31). HRMS (C54H43O4N4): calcd 811.3279, found 811.3277.
DOI: 10.14272/tvebqxamvvzgls-llaqahtdsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C70H46N4O4/c1-3-77-69(75)47-19-15-45(16-20-47)65-53-31-35-57(71-53)67(51-29-25-43-13-11-39-7-5-9-41-23-27-49(51)63(43)61(39)41)59-37-33-55(73-59)66(46-17-21-48(22-18-46)70(76)78-4-2)56-34-38-60(74-56)68(58-36-32-54(65)72-58)52-30-26-44-14-12-40-8-6-10-42-24-28-50(52)64(44)62(40)42/h5-38,71,74H,3-4H2,1-2H3/b65-53-,65-54-,66-55-,66-56-,67-57-,67-59-,68-58-,68-60-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 1024 (13), 1007 (100) [M + H]+, 1006 (69) [M]+, 934 (11), 663 (16), 647 (11).HRMS (C70H47O4N4): calcd 1007.3597, found 1007.3595.
DOI: 10.14272/tvebqxamvvzgls-llaqahtdsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C70H46N4O4/c1-3-77-69(75)47-19-15-45(16-20-47)65-53-31-35-57(71-53)67(51-29-25-43-13-11-39-7-5-9-41-23-27-49(51)63(43)61(39)41)59-37-33-55(73-59)66(46-17-21-48(22-18-46)70(76)78-4-2)56-34-38-60(74-56)68(58-36-32-54(65)72-58)52-30-26-44-14-12-40-8-6-10-42-24-28-50(52)64(44)62(40)42/h5-38,71,74H,3-4H2,1-2H3/b65-53-,65-54-,66-55-,66-56-,67-57-,67-59-,68-58-,68-60-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.6 (+, 2 × CH3), 61.4 (–, 2 × CH2), 118.8 (Cq), 119.4 (Cq), 123.0 (+, CH), 124.3 (Cq), 124.7 (Cq), 125.5 (+, CH), 125.8 (+, CH), 126.5 (+, CH), 127.2 (+, CH), 127.8 (+, CH), 128.0 (+, CH), 128.0 (+, CH), 128.3 (+, CH), 130.1 (Cq), 130.9 (Cq), 131.7 (Cq), 131.9 (Cq), 132.7 (+, CH), 133.7 (Cq), 134.6 (+, CH), 136.8 (Cq), 146.7 (Cq), 166.9 (Cq, 2 × COO). Distribution of remaining carbons (42C) on listed signals not clear.
DOI: 10.14272/tvebqxamvvzgls-llaqahtdsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C70H46N4O4/c1-3-77-69(75)47-19-15-45(16-20-47)65-53-31-35-57(71-53)67(51-29-25-43-13-11-39-7-5-9-41-23-27-49(51)63(43)61(39)41)59-37-33-55(73-59)66(46-17-21-48(22-18-46)70(76)78-4-2)56-34-38-60(74-56)68(58-36-32-54(65)72-58)52-30-26-44-14-12-40-8-6-10-42-24-28-50(52)64(44)62(40)42/h5-38,71,74H,3-4H2,1-2H3/b65-53-,65-54-,66-55-,66-56-,67-57-,67-59-,68-58-,68-60-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2964 (vw), 1713 (w), 1604 (w), 1556 (w), 1471 (w), 1400 (w), 1364 (w), 1306 (vw), 1264 (m), 1173 (w), 1096 (m), 1020 (w), 960 (w), 870 (vw), 838 (w), 795 (m), 757 (w), 716 (m), 633 (w), 617 (w), 495 (w) cm–1.
DOI: 10.14272/tvebqxamvvzgls-llaqahtdsa-n.1
title: Diethyl 4,4'-(10,20-bis(pyren-1-yl)porphyrin-5,15-diyl)-dibenzoate
title: InChI=1S/C70H46N4O4/c1-3-77-69(75)47-19-15-45(16-20-47)65-53-31-35-57(71-53)67(51-29-25-43-13-11-39-7-5-9-41-23-27-49(51)63(43)61(39)41)59-37-33-55(73-59)66(46-17-21-48(22-18-46)70(76)78-4-2)56-34-38-60(74-56)68(58-36-32-54(65)72-58)52-30-26-44-14-12-40-8-6-10-42-24-28-50(52)64(44)62(40)42/h5-38,71,74H,3-4H2,1-2H3/b65-53-,65-54-,66-55-,66-56-,67-57-,67-59-,68-58-,68-60-

description: This dataset contains experimental data from a sample (InChI=1S/C70H46N4O4/c1-3-77-69(75)47-19-15-45(16-20-47)65-53-31-35-57(71-53)67(51-29-25-43-13-11-39-7-5-9-41-23-27-49(51)63(43)61(39)41)59-37-33-55(73-59)66(46-17-21-48(22-18-46)70(76)78-4-2)56-34-38-60(74-56)68(58-36-32-54(65)72-58)52-30-26-44-14-12-40-8-6-10-42-24-28-50(52)64(44)62(40)42/h5-38,71,74H,3-4H2,1-2H3/b65-53-,65-54-,66-55-,66-56-,67-57-,67-59-,68-58-,68-60-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/tvebqxamvvzgls-llaqahtdsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C70H46N4O4/c1-3-77-69(75)47-19-15-45(16-20-47)65-53-31-35-57(71-53)67(51-29-25-43-13-11-39-7-5-9-41-23-27-49(51)63(43)61(39)41)59-37-33-55(73-59)66(46-17-21-48(22-18-46)70(76)78-4-2)56-34-38-60(74-56)68(58-36-32-54(65)72-58)52-30-26-44-14-12-40-8-6-10-42-24-28-50(52)64(44)62(40)42/h5-38,71,74H,3-4H2,1-2H3/b65-53-,65-54-,66-55-,66-56-,67-57-,67-59-,68-58-,68-60-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.36 (bs, 2H, 2 × NH), 1.50 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.52 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.45 (t, 3J = 9.2 Hz, 2H, 2 × CHPyren), 7.73 (d, 3J = 9.3 Hz, 2H, 2 × CHPyren), 8.04–8.15 (m, 4H, 4 × CHPyren), 8.24–8.46 (m, 14H, 8 × CHAr + 6 × CHPyren), 8.52–8.60 (m, 6H, 4 × CHPyr + 2 × CHPyren), 8.72 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 8.83 (t, 3J = 7.5 Hz, 2H, 2 × CHPyren). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.56 ppm).
DOI: 10.14272/keyoujvfuwvthk-vrdudmdpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C46H34N4O4S2/c1-3-53-45(51)29-9-5-27(6-10-29)41-33-13-17-37(47-33)43(31-21-23-55-25-31)39-19-15-35(49-39)42(28-7-11-30(12-8-28)46(52)54-4-2)36-16-20-40(50-36)44(32-22-24-56-26-32)38-18-14-34(41)48-38/h5-26,47,50H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 771 (39) [M+H]+, 770 (27) [M]+, 663 (100), 506 (39). HRMS (C46H35O4N4S2): calcd 771.2100, found 771.2099.
DOI: 10.14272/keyoujvfuwvthk-vrdudmdpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C46H34N4O4S2/c1-3-53-45(51)29-9-5-27(6-10-29)41-33-13-17-37(47-33)43(31-21-23-55-25-31)39-19-15-35(49-39)42(28-7-11-30(12-8-28)46(52)54-4-2)36-16-20-40(50-36)44(32-22-24-56-26-32)38-18-14-34(41)48-38/h5-26,47,50H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) = 14.7 (+, 2 × CH3), 61.5 (–, 2 × CH2), 115.2 (Cq), 119.2 (Cq), 123.8 (+, CH), 128.1 (+, CH), 128.7 (+, CH), 130.2 (Cq), 134.7 (+, CH), 142.1 (Cq), 146.9 (Cq), 167.0 (Cq, 2 × COO). Distribution of remaining signals (31C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/keyoujvfuwvthk-vrdudmdpsa-n.1
title: Diethyl 4,4'-(10,20-bis(thiophen-3-yl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C46H34N4O4S2/c1-3-53-45(51)29-9-5-27(6-10-29)41-33-13-17-37(47-33)43(31-21-23-55-25-31)39-19-15-35(49-39)42(28-7-11-30(12-8-28)46(52)54-4-2)36-16-20-40(50-36)44(32-22-24-56-26-32)38-18-14-34(41)48-38/h5-26,47,50H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: This dataset contains experimental data from a sample (InChI=1S/C46H34N4O4S2/c1-3-53-45(51)29-9-5-27(6-10-29)41-33-13-17-37(47-33)43(31-21-23-55-25-31)39-19-15-35(49-39)42(28-7-11-30(12-8-28)46(52)54-4-2)36-16-20-40(50-36)44(32-22-24-56-26-32)38-18-14-34(41)48-38/h5-26,47,50H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/keyoujvfuwvthk-vrdudmdpsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C46H34N4O4S2/c1-3-53-45(51)29-9-5-27(6-10-29)41-33-13-17-37(47-33)43(31-21-23-55-25-31)39-19-15-35(49-39)42(28-7-11-30(12-8-28)46(52)54-4-2)36-16-20-40(50-36)44(32-22-24-56-26-32)38-18-14-34(41)48-38/h5-26,47,50H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3310 (vw), 3102 (vw), 2957 (vw), 2919 (w), 2850 (w), 1706 (m), 1605 (w), 1556 (w), 1472 (w), 1401 (w), 1367 (w), 1304 (vw), 1268 (m), 1176 (w), 1096 (m), 1019 (w), 970 (w), 921 (w), 866 (w), 839 (w), 800 (m), 771 (w), 757 (m), 718 (m), 635 (w), 500 (w), 394 (vw) cm–1.
DOI: 10.14272/keyoujvfuwvthk-vrdudmdpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C46H34N4O4S2/c1-3-53-45(51)29-9-5-27(6-10-29)41-33-13-17-37(47-33)43(31-21-23-55-25-31)39-19-15-35(49-39)42(28-7-11-30(12-8-28)46(52)54-4-2)36-16-20-40(50-36)44(32-22-24-56-26-32)38-18-14-34(41)48-38/h5-26,47,50H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.75 (bs, 2H, 2 × NH), 1.57 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.59 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.74 (dd, 3J = 4.9, 4J = 3.0 Hz, 2H, 2 × CHThio-5), 8.00 (dd, 3J = 4.9, 4J = 1.3 Hz, 2H, 2 × CHThio-4), 8.03 (dd, 4J = 3.1, 4J = 1.3 Hz, 2H, 2 × CHThio-2), 8.30 (d, 3J = 8.2 Hz, 4H, 4 × o‑CHAr), 8.46 (d, 3J = 8.2 Hz, 4H, 4 × m‑CHAr), 8.81 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.00 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.56 ppm).
DOI: 10.6084/m9.figshare.5682847.v2
title: 生命科学におけるオープンデータの理想と現実.pdf

description: 生命科学系データベースアーカイブ（以下、アーカイブ）は、個々のライフサイエンス研究者・研究機関が生み出したデータセットを長期間にわたり安定的に維持・保管するためのサービスである。アーカイブは、2017年11月末時点で130以上のデータセットを収録している。 一方、欧米では2010年代に入ってからオープンデータ・オープンサイエンスが強く主張され始めた。特に近年ではFAIRデータ原則（Findable, Accessible, Interoperable, Reusable）が提唱され、科学界全般に広く受け入れられつつある。このような欧米の潮流は日本の科学界にも大きな影響を与えている。 ライフサイエンス分野はDNAやタンパク質のデータバンク化が以前から進んでおり、科学全体から見て、研究データの公開や共有が最も進んだ分野の一つと言える。 しかしながら、オープンデータ・オープンサイエンスやFAIRデータ原則といった理想を唱えるだけでは、研究データの公開や共有は進まない。ライフサイエンスにおける研究データの現実を関係者が認識する必要がある。本講演では、アーカイブにおける演者らとデータセットとの日々の格闘を通して研究データの現実を明らかにする。 そして、ライフサイエンスの研究データをFAIRなものにするために、とりわけデータ作成者以外の人が再利用できるデータにするためには何が必要なのかについて提言を行う。
DOI: 10.14272/duexjizwujecgu-lyaghacysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C54H40F2N4O4/c1-3-63-53(61)37-17-13-35(14-18-37)51-47-27-23-43(57-47)41(21-11-33-7-5-9-39(55)31-33)45-25-29-49(59-45)52(36-15-19-38(20-16-36)54(62)64-4-2)50-30-26-46(60-50)42(44-24-28-48(51)58-44)22-12-34-8-6-10-40(56)32-34/h5-32,57,60H,3-4H2,1-2H3/b21-11+,22-12+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 848 (55), 847 (100) [M + H]+, 846 (81) [M]+. HRMS (C54H41O4N4F2): calcd 847.3096, found 847.3094.
DOI: 10.14272/duexjizwujecgu-lyaghacysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C54H40F2N4O4/c1-3-63-53(61)37-17-13-35(14-18-37)51-47-27-23-43(57-47)41(21-11-33-7-5-9-39(55)31-33)45-25-29-49(59-45)52(36-15-19-38(20-16-36)54(62)64-4-2)50-30-26-46(60-50)42(44-24-28-48(51)58-44)22-12-34-8-6-10-40(56)32-34/h5-32,57,60H,3-4H2,1-2H3/b21-11+,22-12+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2902 (vw), 1711 (w), 1606 (w), 1580 (w), 1475 (vw), 1445 (vw), 1401 /vw), 1365 (vw), 1267 (w), 1176 (w), 1145 (w), 1098 (w), 1022 (w), 973 (w), 927 (vw), 871 (w), 777 (w), 721 (w), 680 (w), 634 (vw), 561 (vw), 520 (vw), 453 (vw), 415 (vw) cm–1.
DOI: 10.14272/duexjizwujecgu-lyaghacysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C54H40F2N4O4/c1-3-63-53(61)37-17-13-35(14-18-37)51-47-27-23-43(57-47)41(21-11-33-7-5-9-39(55)31-33)45-25-29-49(59-45)52(36-15-19-38(20-16-36)54(62)64-4-2)50-30-26-46(60-50)42(44-24-28-48(51)58-44)22-12-34-8-6-10-40(56)32-34/h5-32,57,60H,3-4H2,1-2H3/b21-11+,22-12+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.33 (bs, 2H, 2 × NH), 1.57 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.60 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.16 (td, J = 8.2, J = 2.3 Hz, 2H, 2 × CHArF), 7.32 (d, 3J = 15.9 Hz, 2H, 2 × CH=CH‑CArF), 7.53 (td, J = 8.0, 5.9 Hz, 2H, 2 × HArF), 7.60–7.72 (m, 4H, 4 × CHArF), 8.28 (d, 3J = 8.2 Hz, 4H, 4 × o‑CHAr), 8.47 (d, 3J = 8.1 Hz, 4H, 4 × m‑CHAr), 8.78 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.42 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.56 (d, 3J = 15.9 Hz, 2H, 2 × CH=CH‑CArF). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.56 ppm).
DOI: 10.14272/duexjizwujecgu-lyaghacysa-n.2
title: Diethyl 4,4'-(10,20-bis((E)-3-fluorostyryl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C54H40F2N4O4/c1-3-63-53(61)37-17-13-35(14-18-37)51-47-27-23-43(57-47)41(21-11-33-7-5-9-39(55)31-33)45-25-29-49(59-45)52(36-15-19-38(20-16-36)54(62)64-4-2)50-30-26-46(60-50)42(44-24-28-48(51)58-44)22-12-34-8-6-10-40(56)32-34/h5-32,57,60H,3-4H2,1-2H3/b21-11+,22-12+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: This dataset contains experimental data from a sample (InChI=1S/C54H40F2N4O4/c1-3-63-53(61)37-17-13-35(14-18-37)51-47-27-23-43(57-47)41(21-11-33-7-5-9-39(55)31-33)45-25-29-49(59-45)52(36-15-19-38(20-16-36)54(62)64-4-2)50-30-26-46(60-50)42(44-24-28-48(51)58-44)22-12-34-8-6-10-40(56)32-34/h5-32,57,60H,3-4H2,1-2H3/b21-11+,22-12+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/duexjizwujecgu-lyaghacysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C54H40F2N4O4/c1-3-63-53(61)37-17-13-35(14-18-37)51-47-27-23-43(57-47)41(21-11-33-7-5-9-39(55)31-33)45-25-29-49(59-45)52(36-15-19-38(20-16-36)54(62)64-4-2)50-30-26-46(60-50)42(44-24-28-48(51)58-44)22-12-34-8-6-10-40(56)32-34/h5-32,57,60H,3-4H2,1-2H3/b21-11+,22-12+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for nuclear magnetic resonance spectroscopy (NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = –117.1 (s).
DOI: 10.14272/duexjizwujecgu-lyaghacysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C54H40F2N4O4/c1-3-63-53(61)37-17-13-35(14-18-37)51-47-27-23-43(57-47)41(21-11-33-7-5-9-39(55)31-33)45-25-29-49(59-45)52(36-15-19-38(20-16-36)54(62)64-4-2)50-30-26-46(60-50)42(44-24-28-48(51)58-44)22-12-34-8-6-10-40(56)32-34/h5-32,57,60H,3-4H2,1-2H3/b21-11+,22-12+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH3), 61.5 (–, 2 × CH2), 113.4 (+, d, 2J = 21.7 Hz, 2 × CHCF), 115.4 (+, d, 2J = 21.4 Hz, 2 × CHCF), 116.9 (Cq), 119.7 (Cq), 123.1 (+, d, 4J = 2.8 Hz, 2 × CHCCCF), 128.1 (+, CH), 130.0 (+, CH), 130.2 (Cq), 130.7 (+, d, 3J = 8.4 Hz, 2 × CHCCF), 134.6 (+, CH), 140.1 (Cq, d, 3J = 7.7 Hz, 2 × CqCCF), 142.4 (+, d, 4J = 2.6 Hz, 2 × CHCCCF), 146.9 (Cq), 163.6 (d, 1J = 246 Hz, 2 × CqF), 166.9 (Cq, 2 × COO). Distribution of remaining carbons (27C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).