cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/qxdjodofzbvgjc-rgnlwqaksa-n.1
title: 5,15-Bis(4-ethoxycarbonylphenyl)-10,20-bis(3-methoxyphenyl)porphyrin
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)33-17-13-31(14-18-33)47-39-21-25-43(53-39)49(35-9-7-11-37(29-35)59-3)45-27-23-41(55-45)48(32-15-19-34(20-16-32)52(58)62-6-2)42-24-28-46(56-42)50(44-26-22-40(47)54-44)36-10-8-12-38(30-36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-

description: This dataset contains experimental data from a sample (InChI=1S/C52H42N4O6/c1-5-61-51(57)33-17-13-31(14-18-33)47-39-21-25-43(53-39)49(35-9-7-11-37(29-35)59-3)45-27-23-41(55-45)48(32-15-19-34(20-16-32)52(58)62-6-2)42-24-28-46(56-42)50(44-26-22-40(47)54-44)36-10-8-12-38(30-36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-). 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/qxdjodofzbvgjc-rgnlwqaksa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)33-17-13-31(14-18-33)47-39-21-25-43(53-39)49(35-9-7-11-37(29-35)59-3)45-27-23-41(55-45)48(32-15-19-34(20-16-32)52(58)62-6-2)42-24-28-46(56-42)50(44-26-22-40(47)54-44)36-10-8-12-38(30-36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 818 (72) [M]+, 819 (100) [M + H]+, 820 (53) [M + H]+, 821 (18) [M + H]+.HRMS (C52H43O6N4): calc. 819.3183, found 819.3184.
DOI: 10.14272/qxdjodofzbvgjc-rgnlwqaksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)33-17-13-31(14-18-33)47-39-21-25-43(53-39)49(35-9-7-11-37(29-35)59-3)45-27-23-41(55-45)48(32-15-19-34(20-16-32)52(58)62-6-2)42-24-28-46(56-42)50(44-26-22-40(47)54-44)36-10-8-12-38(30-36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 55.7 (+, 2 × OCH3), 61.5 (–, 2 × CH2), 113.8 (+, CH), 119.1 (Cq), 120.4 (Cq), 120.6 (+, CH), 127.7 (+, CH), 127.8 (+, CH), 128.0 (+, CH), 130.1 (Cq), 134.7 (+, CH), 143.4 (Cq), 146.9 (Cq), 158.1 (Cq), 167.0 (Cq, 2 × COO). Distribution of remaining carbons (32C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/crhqcxfmpcylgu-rgnlwqaksa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)35-11-7-31(8-12-35)47-39-23-27-43(53-39)49(33-15-19-37(59-3)20-16-33)45-29-25-41(55-45)48(32-9-13-36(14-10-32)52(58)62-6-2)42-26-30-46(56-42)50(44-28-24-40(47)54-44)34-17-21-38(60-4)22-18-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.77 (bs, 2H, 2 × NH), 1.55 (t, 3J = 7.2 Hz, 6H, 2 × CH2CH3), 4.10 (s, 6H, 2 × OCH3), 4.58 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.30 (d, 3J = 8.6 Hz, 4H, 4 × CHArOMe), 8.12 (d, 3J = 8.6 Hz, 4H, 4 × CHArOMe), 8.30 (d, 3J = 8.2 Hz, 4H, 4 × o‑CHAr), 8.45 (d, 3J = 8.2 Hz, 4H, 4 × m‑CHAr), 8.79 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 8.89 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr). Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.55 ppm).
DOI: 10.6084/m9.figshare.5682610.v2
title: RGB Histogram Inputs

description: Each column of this dataset represents the histogram of each image of the image dataset in te RGB colour space
DOI: 10.14272/crhqcxfmpcylgu-rgnlwqaksa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)35-11-7-31(8-12-35)47-39-23-27-43(53-39)49(33-15-19-37(59-3)20-16-33)45-29-25-41(55-45)48(32-9-13-36(14-10-32)52(58)62-6-2)42-26-30-46(56-42)50(44-28-24-40(47)54-44)34-17-21-38(60-4)22-18-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3313, 3107, 3032, 2924, 2832, 2701, 2604, 2531, 1718, 1605, 1501, 1471, 1400, 1351, 1267, 1245, 1173, 1105, 1022, 981, 964, 847, 793, 754, 735, 635, 596, 493, 416 cm–1.
DOI: 10.6084/m9.figshare.5682610
title: RGB Histogram Inputs

description: Each column of this dataset represents the histogram of each image of the image dataset in te RGB colour space
DOI: 10.14272/crhqcxfmpcylgu-rgnlwqaksa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)35-11-7-31(8-12-35)47-39-23-27-43(53-39)49(33-15-19-37(59-3)20-16-33)45-29-25-41(55-45)48(32-9-13-36(14-10-32)52(58)62-6-2)42-26-30-46(56-42)50(44-28-24-40(47)54-44)34-17-21-38(60-4)22-18-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 819 (100) [M+H]+, 818 (75) [M]+, 663 (85) [M–2×CO2Et]+, 647 (83).HRMS (C52H43O6N4): calcd 819.3183, found 819.3183.
DOI: 10.14272/crhqcxfmpcylgu-rgnlwqaksa-n.1
title: 5,15-Bis(4-ethoxycarbonylphenyl)-10,20-bis(4-methoxyphenyl)porphyrin
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)35-11-7-31(8-12-35)47-39-23-27-43(53-39)49(33-15-19-37(59-3)20-16-33)45-29-25-41(55-45)48(32-9-13-36(14-10-32)52(58)62-6-2)42-26-30-46(56-42)50(44-28-24-40(47)54-44)34-17-21-38(60-4)22-18-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-

description: This dataset contains experimental data from a sample (InChI=1S/C52H42N4O6/c1-5-61-51(57)35-11-7-31(8-12-35)47-39-23-27-43(53-39)49(33-15-19-37(59-3)20-16-33)45-29-25-41(55-45)48(32-9-13-36(14-10-32)52(58)62-6-2)42-26-30-46(56-42)50(44-28-24-40(47)54-44)34-17-21-38(60-4)22-18-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-). 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/crhqcxfmpcylgu-rgnlwqaksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)35-11-7-31(8-12-35)47-39-23-27-43(53-39)49(33-15-19-37(59-3)20-16-33)45-29-25-41(55-45)48(32-9-13-36(14-10-32)52(58)62-6-2)42-26-30-46(56-42)50(44-28-24-40(47)54-44)34-17-21-38(60-4)22-18-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 55.8 (+, 2 × OCH3), 61.5 (–, 2 × CH2), 112.4 (+, 4 × CH), 119.0 (Cq), 120.5 (Cq), 128.0 (+, 4 × CH), 130.1 (Cq), 134.4 (Cq), 134.7 (+, 4 × CH), 135.7 (+, 4 × CH), 147.1 (Cq), 159.7 (Cq), 167.0 (Cq, 2 × COO). Distribution of remaining carbon signals (22C) on listed signals not clear. Impurities: spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/uykmrqxetkcupt-cgbdaepusa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)37-17-13-35(14-18-37)49-43-25-21-39(55-43)47(33-9-5-31(29-53)6-10-33)41-23-27-45(57-41)50(36-15-19-38(20-16-36)52(60)62-4-2)46-28-24-42(58-46)48(40-22-26-44(49)56-40)34-11-7-32(30-54)8-12-34/h5-28,55,58H,3-4H2,1-2H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2CH3), 61.6 (–, 2CH2), 112.4 (2Cq), 112.6 (2Cq), 118.5 (2Cq), 118.6 (2Cq), 119.0 (2Cq), 120.0 (2Cq), 128.1 (+, 4CH), 128.2 (+, 4CH), 130.4 (2Cq), 130.8 (+, 4CH), 133.0 (+, 4CH), 134.6 (+, 4CH), 135.1 (+, 4CH), 143.7 (2Cq), 146.4 (2Cq), 146.8 (2Cq), 166.8 (Cq, 2COO). Missing signals due to line broadening and overlapping signals (2Cq).
DOI: 10.14272/uykmrqxetkcupt-cgbdaepusa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)37-17-13-35(14-18-37)49-43-25-21-39(55-43)47(33-9-5-31(29-53)6-10-33)41-23-27-45(57-41)50(36-15-19-38(20-16-36)52(60)62-4-2)46-28-24-42(58-46)48(40-22-26-44(49)56-40)34-11-7-32(30-54)8-12-34/h5-28,55,58H,3-4H2,1-2H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2922 (vw), 2224 (w), 1710 (w), 1601 (w), 1557 (vw), 1472 (vw), 1396 (w), 1363 (w), 1306 (vw), 1266 (m), 1175 (w), 1067 (w), 1020 (w), 980 (w), 964 (w), 860 (w), 798 (w), 753 (w), 731 (w), 634 (w), 568 (w), 543 (w) cm–1.
DOI: 10.14272/uykmrqxetkcupt-cgbdaepusa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)37-17-13-35(14-18-37)49-43-25-21-39(55-43)47(33-9-5-31(29-53)6-10-33)41-23-27-45(57-41)50(36-15-19-38(20-16-36)52(60)62-4-2)46-28-24-42(58-46)48(40-22-26-44(49)56-40)34-11-7-32(30-54)8-12-34/h5-28,55,58H,3-4H2,1-2H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.84 (bs, 2H, 2 × NH), 1.57 (t, 3J = 7.2 Hz, 6H, 2 × CH3), 4.59 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 8.09 (d, 3J = 8.3 Hz, 4H, 4 × CHArCN), 8.29 (d, 3J = 8.2 Hz, 4H, 4 × o‑CHAr), 8.34 (d, 3J = 8.4 Hz, 4H, 4 × CHArCN), 8.47 (d, 3J = 8.3 Hz, 4H, 4 × m‑CHAr), 8.77 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 8.85 (d, 3J = 4.9 Hz, 4H, 4 × CHPyr). Impurities: spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.55 ppm).
DOI: 10.14272/uykmrqxetkcupt-cgbdaepusa-n.1
title: 5,15-Bis-(4-cyanophenyl)-10,20-bis(4-ethoxycarbonylphenyl)porphyrin
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)37-17-13-35(14-18-37)49-43-25-21-39(55-43)47(33-9-5-31(29-53)6-10-33)41-23-27-45(57-41)50(36-15-19-38(20-16-36)52(60)62-4-2)46-28-24-42(58-46)48(40-22-26-44(49)56-40)34-11-7-32(30-54)8-12-34/h5-28,55,58H,3-4H2,1-2H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-

description: This dataset contains experimental data from a sample (InChI=1S/C52H36N6O4/c1-3-61-51(59)37-17-13-35(14-18-37)49-43-25-21-39(55-43)47(33-9-5-31(29-53)6-10-33)41-23-27-45(57-41)50(36-15-19-38(20-16-36)52(60)62-4-2)46-28-24-42(58-46)48(40-22-26-44(49)56-40)34-11-7-32(30-54)8-12-34/h5-28,55,58H,3-4H2,1-2H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-). 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/uykmrqxetkcupt-cgbdaepusa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)37-17-13-35(14-18-37)49-43-25-21-39(55-43)47(33-9-5-31(29-53)6-10-33)41-23-27-45(57-41)50(36-15-19-38(20-16-36)52(60)62-4-2)46-28-24-42(58-46)48(40-22-26-44(49)56-40)34-11-7-32(30-54)8-12-34/h5-28,55,58H,3-4H2,1-2H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 809 (40) [M+H]+, 663 (100) [M–2×CO2Et]+, 647 (50).HRMS (C52H37O4N6): calc.: 809.2871, found: 809.2873.
DOI: 10.14272/hqvybjhmicpqsj-yhnzkvplsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)33-19-15-31(16-20-33)47-37-23-27-41(53-37)49(35-11-7-9-13-45(35)59-3)43-29-25-39(55-43)48(32-17-21-34(22-18-32)52(58)62-6-2)40-26-30-44(56-40)50(42-28-24-38(47)54-42)36-12-8-10-14-46(36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-37-,47-38-,48-39-,48-40-,49-41-,49-43-,50-42-,50-44-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 818 (85) [M]+, 819 (100) [M + H]+, 820 (49) [M + H]+, 821 (16) [M + H]+.HRMS (C52H43O6N4): calc. 819.3183, found 819.3185.
DOI: 10.14272/hqvybjhmicpqsj-yhnzkvplsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)33-19-15-31(16-20-33)47-37-23-27-41(53-37)49(35-11-7-9-13-45(35)59-3)43-29-25-39(55-43)48(32-17-21-34(22-18-32)52(58)62-6-2)40-26-30-44(56-40)50(42-28-24-38(47)54-42)36-12-8-10-14-46(36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-37-,47-38-,48-39-,48-40-,49-41-,49-43-,50-42-,50-44-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2927 (w), 1710 (m), 1604 (w), 1490 (w), 1460 (w), 1401 (w), 1367 (w), 1273 (m), 1176 (m), 1096 (m), 1048 (w), 1022 (m), 991 (w), 963 (m), 867 (w), 847 (w), 795 (m), 754 (m), 728 (m), 705 (m), 647 (w), 570 (w), 492 (w) cm–1.
DOI: 10.14272/hqvybjhmicpqsj-yhnzkvplsa-n.1
title: Diethyl 4,4'-(10,20-bis(2-methoxyphenyl)porphyrin-5,15-diyl)-dibenzoate
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)33-19-15-31(16-20-33)47-37-23-27-41(53-37)49(35-11-7-9-13-45(35)59-3)43-29-25-39(55-43)48(32-17-21-34(22-18-32)52(58)62-6-2)40-26-30-44(56-40)50(42-28-24-38(47)54-42)36-12-8-10-14-46(36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-37-,47-38-,48-39-,48-40-,49-41-,49-43-,50-42-,50-44-

description: This dataset contains experimental data from a sample (InChI=1S/C52H42N4O6/c1-5-61-51(57)33-19-15-31(16-20-33)47-37-23-27-41(53-37)49(35-11-7-9-13-45(35)59-3)43-29-25-39(55-43)48(32-17-21-34(22-18-32)52(58)62-6-2)40-26-30-44(56-40)50(42-28-24-38(47)54-42)36-12-8-10-14-46(36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-37-,47-38-,48-39-,48-40-,49-41-,49-43-,50-42-,50-44-). 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/hqvybjhmicpqsj-yhnzkvplsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)33-19-15-31(16-20-33)47-37-23-27-41(53-37)49(35-11-7-9-13-45(35)59-3)43-29-25-39(55-43)48(32-17-21-34(22-18-32)52(58)62-6-2)40-26-30-44(56-40)50(42-28-24-38(47)54-42)36-12-8-10-14-46(36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-37-,47-38-,48-39-,48-40-,49-41-,49-43-,50-42-,50-44-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.71 (bs, 2H, 2 × NH), 1.56 (t, J = 7.2 Hz, 6H, 2 × CH2CH3), 3.59 (s, 3H, OCH3)*, 3.60 (s, 3H, OCH3)*, 4.58 (q, J = 7.2 Hz, 4H, 2 × CH2), 7.31–7.40 (m, 4H, 4 × HArOMe), 7.78 (td, J = 8.0, 1.8 Hz, 2H, 2 × HArOMe), 8.01 (dt, J = 7.3, 2.0 Hz, 2H, 2 × HArOMe), [8.23–8.28 (m, 1H), 8.30 (d, J = 8.2 Hz, 2H), 8.32–8.37 (m, 1H) ∑ 4H, 4 × o-HArCOOEt]*, 8.44 (d, J = 8.2 Hz, 4H, 4 × m-HArCOOEt), 8.76 (d, J = 4.8 Hz, 4H, 4 × HPyr), 8.81 (d, J = 4.8 Hz, 4H, 4 × HPyr). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and CH2Cl2 (5.30 ppm). Additional information: *as a result of the methoxy moieties facing either the same or different sides of the molecule more than one signal is obtained.
DOI: 10.14272/hqvybjhmicpqsj-yhnzkvplsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C52H42N4O6/c1-5-61-51(57)33-19-15-31(16-20-33)47-37-23-27-41(53-37)49(35-11-7-9-13-45(35)59-3)43-29-25-39(55-43)48(32-17-21-34(22-18-32)52(58)62-6-2)40-26-30-44(56-40)50(42-28-24-38(47)54-42)36-12-8-10-14-46(36)60-4/h7-30,53,56H,5-6H2,1-4H3/b47-37-,47-38-,48-39-,48-40-,49-41-,49-43-,50-42-,50-44-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 56.0 (+, 2 × OCH3), 61.5 (–, 2 × CH2), 111.0 (+, CH), 111.1 (+, CH), 116.7 (Cq), 116.7 (Cq), 118.6 (Cq), 119.6 (+, CH), 128.0 (+, CH), 129.9 (Cq), 130.1 (+, CH), 131.0 (Cq), 134.6 (+, CH), 134.6 (+, CH), 134.7 (+, CH), 135.6 (+, CH), 135.7 (+, CH), 147.1 (Cq), 159.5 (Cq), 159.6 (Cq), 167.1 (Cq, 2 × COO). Missing signals due to distribution of remaining carbons (26C) on listed signals.
DOI: 10.14272/wqbrwqvohsenat-ytjywmacsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-13-9-31(10-14-33)49-39-21-25-43(55-39)51(37-19-17-35(61-3)29-47(37)63-5)45-27-23-41(57-45)50(32-11-15-34(16-12-32)54(60)66-8-2)42-24-28-46(58-42)52(44-26-22-40(49)56-44)38-20-18-36(62-4)30-48(38)64-6/h9-30,55,58H,7-8H2,1-6H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.71 (bs, 2H, 2 × NH), 1.56 (t, J = 7.1 Hz, 6H, 2 × CH2CH3), 3.58 and 3.59 (2 × s, 6H, 2 × o-OCH3)*, 4.10 (s, 6H, 2 × p-OCH3), 4.58 (q, J = 7.1 Hz, 4H, 2 × CH2), 6.86–6.93 (m, 2H, 2 × HArOMe), 6.90 (s, 2H, 2 × HArOMe), 7.86–7.93 (m, 2H, 2 × HArOMe), [8.23–8.28 (m, 1H), 8.30 (d, J = 8.2 Hz, 2H), 8.32–8.36 (m, 1H) ∑ 4H, 4 × o-HArCOOEt]*, 8.44 (d, J = 8.2 Hz, 4H, 4 × m-HArCOOEt), 8.76 (d, J = 4.8 Hz, 4H, 4 × HPyr), 8.84 (d, J = 4.6 Hz, 4H, 2 × HPyr).*as a result of the methoxy moieties facing either the same or different sides of the molecule more than one signal is obtained. Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.54 ppm).
DOI: 10.14272/wqbrwqvohsenat-ytjywmacsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-13-9-31(10-14-33)49-39-21-25-43(55-39)51(37-19-17-35(61-3)29-47(37)63-5)45-27-23-41(57-45)50(32-11-15-34(16-12-32)54(60)66-8-2)42-24-28-46(58-42)52(44-26-22-40(49)56-44)38-20-18-36(62-4)30-48(38)64-6/h9-30,55,58H,7-8H2,1-6H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 878 (91) [M]+, 879 (100) [M + H]+, 880 (45) [M + H]+, 881 (16) [M + H]+.HRMS (C54H47O8N4): calcd 879.3394, found 879.3396.
DOI: 10.14272/wqbrwqvohsenat-ytjywmacsa-n.1
title: Diethyl 4,4'-(10,20-bis(2,4-dimethoxyphenyl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-13-9-31(10-14-33)49-39-21-25-43(55-39)51(37-19-17-35(61-3)29-47(37)63-5)45-27-23-41(57-45)50(32-11-15-34(16-12-32)54(60)66-8-2)42-24-28-46(58-42)52(44-26-22-40(49)56-44)38-20-18-36(62-4)30-48(38)64-6/h9-30,55,58H,7-8H2,1-6H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-

description: This dataset contains experimental data from a sample (InChI=1S/C54H46N4O8/c1-7-65-53(59)33-13-9-31(10-14-33)49-39-21-25-43(55-39)51(37-19-17-35(61-3)29-47(37)63-5)45-27-23-41(57-45)50(32-11-15-34(16-12-32)54(60)66-8-2)42-24-28-46(58-42)52(44-26-22-40(49)56-44)38-20-18-36(62-4)30-48(38)64-6/h9-30,55,58H,7-8H2,1-6H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-). 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/wqbrwqvohsenat-ytjywmacsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-13-9-31(10-14-33)49-39-21-25-43(55-39)51(37-19-17-35(61-3)29-47(37)63-5)45-27-23-41(57-45)50(32-11-15-34(16-12-32)54(60)66-8-2)42-24-28-46(58-42)52(44-26-22-40(49)56-44)38-20-18-36(62-4)30-48(38)64-6/h9-30,55,58H,7-8H2,1-6H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 55.8 (+, 2 × OCH3), 56.0 (+, 2 × OCH3), 61.4 (–, 2 × CH2), 98.6 (+, CH), 103.6 (+, CH), 116.5 (Cq), 116.5 (Cq), 118.5 (Cq), 123.7 (Cq), 127.9 (+, CH), 129.9 (Cq), 134.6 (+, CH), 134.6 (+, CH), 134.7 (+, CH), 136.0 (+, CH), 136.0 (+, CH), 147.2 (Cq), 160.4 (Cq), 160.4 (Cq), 161.5 (Cq), 167.1 (Cq, 2 × COO). Distribution of remaining carbons (27C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/wqbrwqvohsenat-ytjywmacsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-13-9-31(10-14-33)49-39-21-25-43(55-39)51(37-19-17-35(61-3)29-47(37)63-5)45-27-23-41(57-45)50(32-11-15-34(16-12-32)54(60)66-8-2)42-24-28-46(58-42)52(44-26-22-40(49)56-44)38-20-18-36(62-4)30-48(38)64-6/h9-30,55,58H,7-8H2,1-6H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3311 (vw), 2928 (w), 1713 (m), 1605 (m), 1577 (w), 1501 (w), 1461 (w), 1401 (w), 1366 (w), 1348 (w), 1267 (m), 1206 (m), 1184 (w), 1155 (m), 1097 (m), 1021 (w), 981 (w), 964 (m), 830 (w), 797 (m), 758 (w), 727 (w), 633 (w), 597 (w), 518 (w), 416 (vw), 390 (vw) cm–1.
DOI: 10.6084/m9.figshare.5682583
title: Fig 2B Trace data

description: Data used to generate average traces in Fig 2B, each frequency a difference csv file.
DOI: 10.6084/m9.figshare.5682583.v1
title: Fig 2B Trace data

description: Data used to generate average traces in Fig 2B, each frequency a difference csv file.
DOI: 10.6084/m9.figshare.5682574
title: Rank Conditional Coverage and Confidence Intervals in High-Dimensional Problems

description: Confidence interval procedures used in low-dimensional settings are often inappropriate for high-dimensional applications. When many parameters are estimated, marginal confidence intervals associated with the most significant estimates have very low coverage rates: They are too small and centered at biased estimates. The problem of forming confidence intervals in high-dimensional settings has previously been studied through the lens of selection adjustment. In that framework, the goal is to control the proportion of noncovering intervals formed for selected parameters. In this article, we approach the problem by considering the relationship between rank and coverage probability. Marginal confidence intervals have very low coverage rates for the most significant parameters and high rates for parameters with more boring estimates. Many selection adjusted intervals have the same behavior despite controlling the coverage rate within a selected set. This relationship between rank and coverage rate means that the parameters most likely to be pursued further in follow-up or replication studies are the least likely to be covered by the constructed intervals. In this article, we propose rank conditional coverage (RCC) as a new coverage criterion for confidence intervals in multiple testing/covering problems. The RCC is the expected coverage rate of an interval given the significance ranking for the associated estimator. We also propose two methods that use bootstrapping to construct confidence intervals that control the RCC. Because these methods make use of additional information captured by the ranks of the parameter estimates, they often produce smaller intervals than marginal or selection adjusted methods. These methods are implemented in R (R Core Team, 2017) in the package rcc available on CRAN at <i>https://cran.r-project.org/web/packages/rcc/index.html</i>. Supplementary material for this article is available online.