cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/wdlihinpcoolnn-hpqlbdkksa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C74H52N6O4/c1-3-83-73(81)49-25-21-45(22-26-49)69-57-37-41-61(75-57)71(47-29-33-51(34-30-47)79-65-17-9-5-13-53(65)54-14-6-10-18-66(54)79)63-43-39-59(77-63)70(46-23-27-50(28-24-46)74(82)84-4-2)60-40-44-64(78-60)72(62-42-38-58(69)76-62)48-31-35-52(36-32-48)80-67-19-11-7-15-55(67)56-16-8-12-20-68(56)80/h5-44,75,78H,3-4H2,1-2H3/b69-57-,69-58-,70-59-,70-60-,71-61-,71-63-,72-62-,72-64-

description: dataset for mass spectrometry (MS) MS (ESI): m/z (%) = 1089 (100) [M + H]+, 1090 (82) [M + H]+, 1091 (32) [M + H]+. HRMS (ESI, C74H53O6N4): calcd 1089.4123, found 1089.4057.
DOI: 10.14272/wdlihinpcoolnn-hpqlbdkksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C74H52N6O4/c1-3-83-73(81)49-25-21-45(22-26-49)69-57-37-41-61(75-57)71(47-29-33-51(34-30-47)79-65-17-9-5-13-53(65)54-14-6-10-18-66(54)79)63-43-39-59(77-63)70(46-23-27-50(28-24-46)74(82)84-4-2)60-40-44-64(78-60)72(62-42-38-58(69)76-62)48-31-35-52(36-32-48)80-67-19-11-7-15-55(67)56-16-8-12-20-68(56)80/h5-44,75,78H,3-4H2,1-2H3/b69-57-,69-58-,70-59-,70-60-,71-61-,71-63-,72-62-,72-64-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 61.6 (–, 2 × CH2), 110.2 (+, CH), 119.6 (Cq), 119.8 (Cq), 120.5 (+, CH), 120.7 (+, CH), 123.9 (Cq), 125.3 (+, CH), 126.4 (+, CH), 128.1 (+, CH), 130.3 (Cq), 134.8 (+, CH), 136.0 (+, CH), 137.8 (Cq), 141.1 (Cq), 146.8 (Cq), 167.0 (Cq, 2 × COO). Distribution of remaining carbons (53C) on listed signals not clear.
DOI: 10.14272/wdlihinpcoolnn-hpqlbdkksa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C74H52N6O4/c1-3-83-73(81)49-25-21-45(22-26-49)69-57-37-41-61(75-57)71(47-29-33-51(34-30-47)79-65-17-9-5-13-53(65)54-14-6-10-18-66(54)79)63-43-39-59(77-63)70(46-23-27-50(28-24-46)74(82)84-4-2)60-40-44-64(78-60)72(62-42-38-58(69)76-62)48-31-35-52(36-32-48)80-67-19-11-7-15-55(67)56-16-8-12-20-68(56)80/h5-44,75,78H,3-4H2,1-2H3/b69-57-,69-58-,70-59-,70-60-,71-61-,71-63-,72-62-,72-64-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2922, 1714, 1601, 1509, 1477, 1451, 1401, 1364, 1334, 1316, 1266, 1230, 1179, 1169, 1118, 1099, 1020, 992, 983, 965, 851, 820, 796, 765, 747, 734, 721, 710, 626, 567, 450, 425 cm–1.
DOI: 10.14272/wdlihinpcoolnn-hpqlbdkksa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C74H52N6O4/c1-3-83-73(81)49-25-21-45(22-26-49)69-57-37-41-61(75-57)71(47-29-33-51(34-30-47)79-65-17-9-5-13-53(65)54-14-6-10-18-66(54)79)63-43-39-59(77-63)70(46-23-27-50(28-24-46)74(82)84-4-2)60-40-44-64(78-60)72(62-42-38-58(69)76-62)48-31-35-52(36-32-48)80-67-19-11-7-15-55(67)56-16-8-12-20-68(56)80/h5-44,75,78H,3-4H2,1-2H3/b69-57-,69-58-,70-59-,70-60-,71-61-,71-63-,72-62-,72-64-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.69 (bs, 2H, 2 × NH), 5.82 (t, 3J = 7.2 Hz, 6H, 2 × CH3), 4.60 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.42 (m, 4H, 4 × CHCbz), 7.60 (m, 4H, 4 × CHCbz), 7.86 (d, 3J = 8.2 Hz, 4H, 4 × CHCbz), 8.02 (d, 3J = 8.2 Hz, 4H, 4 × CHAr), 8.28 (d, 3J = 7.8 Hz, 4H, 4 × CHCbz), 8.36 (d, 3J = 8.2 Hz, 4H, 4 × CHAr), 8.47 (d, 3J = 8.3 Hz, 4H, 4 × CHAr), 8.50 (d, 3J = 8.2 Hz, 4H, 4 × CHAr), 8.91 (d, 3J = 4.7 Hz, 4H, 4 × CHPyr), 9.05 (d, 3J = 4.7 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/wdlihinpcoolnn-hpqlbdkksa-n.1
title: Diethyl 4,4'-(10,20-bis(4-(N-carbazolyl)phenyl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C74H52N6O4/c1-3-83-73(81)49-25-21-45(22-26-49)69-57-37-41-61(75-57)71(47-29-33-51(34-30-47)79-65-17-9-5-13-53(65)54-14-6-10-18-66(54)79)63-43-39-59(77-63)70(46-23-27-50(28-24-46)74(82)84-4-2)60-40-44-64(78-60)72(62-42-38-58(69)76-62)48-31-35-52(36-32-48)80-67-19-11-7-15-55(67)56-16-8-12-20-68(56)80/h5-44,75,78H,3-4H2,1-2H3/b69-57-,69-58-,70-59-,70-60-,71-61-,71-63-,72-62-,72-64-

description: This dataset contains experimental data from a sample (InChI=1S/C74H52N6O4/c1-3-83-73(81)49-25-21-45(22-26-49)69-57-37-41-61(75-57)71(47-29-33-51(34-30-47)79-65-17-9-5-13-53(65)54-14-6-10-18-66(54)79)63-43-39-59(77-63)70(46-23-27-50(28-24-46)74(82)84-4-2)60-40-44-64(78-60)72(62-42-38-58(69)76-62)48-31-35-52(36-32-48)80-67-19-11-7-15-55(67)56-16-8-12-20-68(56)80/h5-44,75,78H,3-4H2,1-2H3/b69-57-,69-58-,70-59-,70-60-,71-61-,71-63-,72-62-,72-64-). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS)
DOI: 10.14272/bkrxnlxtvksiil-ytjywmacsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/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 = –2.69 (bs, 2H, 2 × NHPorph), 1.54 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.57 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 6.78–6.82 (m, 2H, 2 × CHInd), 7.50 (t, J = 2.8 Hz, 2H, 2 × CHInd), 7.73 (d, 3J = 8.2 Hz, 2H, 2 × CHInd), 8.08 (dd, 3J = 8.2, 4J = 1.7 Hz, 2H, 2 × CHInd), 8.31 (d, 3J = 8.0 Hz, 4H, 4 × o‑CHAr), 8.43 (d, 3J = 8.1 Hz, 4H, 4 × m‑CHAr), 8.44–8.50 (m, 2H, 2 × CHInd), 8.55 (s, 2H, 2 × CHInd), 8.76 (d, 3J = 4.8 Hz, 4H, 2 × CHPyr), 8.90 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm), water (1.54 ppm), acetone (2.17 ppm), THF (1.85 and 3.75 ppm) and CH2Cl2 (5.30 ppm).
DOI: 10.14272/bkrxnlxtvksiil-ytjywmacsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/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 (%) = 838 (55) [M + H]+, 837 (100) [M + H]+, 836 (80) [M]+, 663 (19), 506 (45), 307 (83), 289 (52)HRMS (C54H41O4N6): calcd 837.3189, found 837.3188.
DOI: 10.14272/bkrxnlxtvksiil-ytjywmacsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/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) = 3384 (vw), 1698 (w), 1602 (w), 1559 (vw), 1462 (w), 1421 (vw), 1402 (w), 1369 (vw), 1344 (w), 1279 (m), 1178 (w), 1113 (w), 1097 (w), 1025 (w), 1000 (w), 970 (w), 927 (vw), 906 (w), 894 (w), 801 (w), 783 (w), 762 (w), 726 (m), 631 (w), 544 (vw), 441 (vw), 414 (vw) cm–1.
DOI: 10.6084/m9.figshare.5682904
title: Comparative analyses of species delimitation methods with molecular data in snappers (Perciformes: Lutjaninae)

description: The integration of approaches that allow the incorporation of stochasticity of gene histories with phylogenetic methods resulted in new approaches for the old issue of species delimitation. Nevertheless, coalescent methods seem problematic for taxa with large effective population size and shallow temporal diversification (like marine fishes). Here, we investigate the performance of single-locus (cytochrome oxidase 1, commonly used in DNA barcoding initiatives) methods for molecular species delimitation in snappers of Lutjaninae from the Western Atlantic and Pacific Eastern. Our results show incongruences among methods. ABGD, PTP and mPTP trend towards a lower number of estimated species. Phylogenetic-coalescent methods with single threshold were majority congruent for a same number of lineages. On the other hand, algorithms with multiple thresholds tend to estimate a higher number of potential species. We do not endorse the use of single-locus for species delimitation, but we do reinforce that single-locus data is sufficient to flag many problems.
DOI: 10.14272/bkrxnlxtvksiil-ytjywmacsa-n.1
title: Diethyl 4,4'-(10,20-bis(1H-indol-5-yl)porphyrin-5,15-diyl)di-benzoate
title: InChI=1S/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/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/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/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) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.6084/m9.figshare.5682904.v2
title: Comparative analyses of species delimitation methods with molecular data in snappers (Perciformes: Lutjaninae)

description: The integration of approaches that allow the incorporation of stochasticity of gene histories with phylogenetic methods resulted in new approaches for the old issue of species delimitation. Nevertheless, coalescent methods seem problematic for taxa with large effective population size and shallow temporal diversification (like marine fishes). Here, we investigate the performance of single-locus (cytochrome oxidase 1, commonly used in DNA barcoding initiatives) methods for molecular species delimitation in snappers of Lutjaninae from the Western Atlantic and Pacific Eastern. Our results show incongruences among methods. ABGD, PTP and mPTP trend towards a lower number of estimated species. Phylogenetic-coalescent methods with single threshold were majority congruent for a same number of lineages. On the other hand, algorithms with multiple thresholds tend to estimate a higher number of potential species. We do not endorse the use of single-locus for species delimitation, but we do reinforce that single-locus data is sufficient to flag many problems.
DOI: 10.14272/mhzfrqaxcygeir-szxtzknnsa-n.1
title: Diethyl 4,4'-(10,20-bis(4-methoxyphenylethynyl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-17-13-37(14-18-39)53-49-31-27-45(57-49)43(25-11-35-7-21-41(63-3)22-8-35)47-29-33-51(59-47)54(38-15-19-40(20-16-38)56(62)66-6-2)52-34-30-48(60-52)44(46-28-32-50(53)58-46)26-12-36-9-23-42(64-4)24-10-36/h7-10,13-24,27-34,57,60H,5-6H2,1-4H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: This dataset contains experimental data from a sample (InChI=1S/C56H42N4O6/c1-5-65-55(61)39-17-13-37(14-18-39)53-49-31-27-45(57-49)43(25-11-35-7-21-41(63-3)22-8-35)47-29-33-51(59-47)54(38-15-19-40(20-16-38)56(62)66-6-2)52-34-30-48(60-52)44(46-28-32-50(53)58-46)26-12-36-9-23-42(64-4)24-10-36/h7-10,13-24,27-34,57,60H,5-6H2,1-4H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/mhzfrqaxcygeir-szxtzknnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-17-13-37(14-18-39)53-49-31-27-45(57-49)43(25-11-35-7-21-41(63-3)22-8-35)47-29-33-51(59-47)54(38-15-19-40(20-16-38)56(62)66-6-2)52-34-30-48(60-52)44(46-28-32-50(53)58-46)26-12-36-9-23-42(64-4)24-10-36/h7-10,13-24,27-34,57,60H,5-6H2,1-4H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 55.6 (+, 2 × OCH3), 61.5 (–, 2 × CH2), 90.7 (Cq), 98.0 (Cq), 102.3 (Cq), 114.6 (+, CH), 115.9 (Cq), 120.7 (Cq), 128.2 (+, CH), 130.3 (Cq), 133.4 (+, CH), 134.6 (+, CH), 146.2 (Cq), 160.3 (Cq), 167.0 (Cq, 2 × COO). Distribution of remaining carbons (36C) on listed signals not clear.
DOI: 10.14272/mhzfrqaxcygeir-szxtzknnsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-17-13-37(14-18-39)53-49-31-27-45(57-49)43(25-11-35-7-21-41(63-3)22-8-35)47-29-33-51(59-47)54(38-15-19-40(20-16-38)56(62)66-6-2)52-34-30-48(60-52)44(46-28-32-50(53)58-46)26-12-36-9-23-42(64-4)24-10-36/h7-10,13-24,27-34,57,60H,5-6H2,1-4H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: dataset for mass spectrometry (MS) MS (ESI): m/z (%) = 867 (41) [M+H]+, 282 (100). HRMS (C56H43N4O6): calcd 867.3177, found 867.3156.
DOI: 10.14272/mhzfrqaxcygeir-szxtzknnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-17-13-37(14-18-39)53-49-31-27-45(57-49)43(25-11-35-7-21-41(63-3)22-8-35)47-29-33-51(59-47)54(38-15-19-40(20-16-38)56(62)66-6-2)52-34-30-48(60-52)44(46-28-32-50(53)58-46)26-12-36-9-23-42(64-4)24-10-36/h7-10,13-24,27-34,57,60H,5-6H2,1-4H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –1.94 (bs, 2H, 2 × NH), 1.58 (t, 3J = 7.1 Hz, 6H, 2 × CH2CH3), 3.94 (s, 6H, 2 × OCH3), 4.60 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.09 (d, 3J = 7.9 Hz, 4H, 4 × m‑CHArOMe), 7.95 (d, 3J = 8.0 Hz, 4H, 4 × o‑CHArOMe), 8.27 (d, 3J = 7.7 Hz, 4H, 4 × o‑CHAr), 8.48 (d, 3J = 7.5 Hz, 4H, 4 × m‑CHAr), 8.75 (d, 3J = 4.2 Hz, 4H, 4 × CHPyr), 9.66 (d, 3J = 4.6 Hz, 4H, 4 × CHPyr).
DOI: 10.14272/mhzfrqaxcygeir-szxtzknnsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-17-13-37(14-18-39)53-49-31-27-45(57-49)43(25-11-35-7-21-41(63-3)22-8-35)47-29-33-51(59-47)54(38-15-19-40(20-16-38)56(62)66-6-2)52-34-30-48(60-52)44(46-28-32-50(53)58-46)26-12-36-9-23-42(64-4)24-10-36/h7-10,13-24,27-34,57,60H,5-6H2,1-4H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2924 (w), 2191 (w), 1713 (m), 1603 (m), 1505 (m), 1474 (w), 1400 (w), 1365 (w), 1267 (m), 1097 (m), 1023 (m), 973 (m), 867 (w), 819 (m), 793 (m), 760 (m), 734 (m), 716 (m), 633 (w), 556 (w), 540 (w), 522 (w), 437 (w) cm–1.
DOI: 10.14272/njjjgxdudisikh-rqecdedssa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-19-15-37(16-20-39)53-47-31-27-43(57-47)41(25-23-35-11-7-9-13-51(35)63-3)45-29-33-49(59-45)54(38-17-21-40(22-18-38)56(62)66-6-2)50-34-30-46(60-50)42(44-28-32-48(53)58-44)26-24-36-12-8-10-14-52(36)64-4/h7-22,27-34,57,60H,5-6H2,1-4H3/b43-41-,44-42-,45-41-,46-42-,53-47-,53-48-,54-49-,54-50-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 282.3 (100), 867.3 (84) [M + H]+, 868.3 (48). HRMS (C56H43N4O6): calcd 867.3177, found 867.3157.
DOI: 10.6084/m9.figshare.5682874
title: Data for Stephen et al 2017

description: Dataset from:Stephen, I.D., Sturman, D., Stevenson, R.J., Mond, J., Brooks, K.R. (2017) Visual attention mediates the relationship between body satisfaction and susceptibility to the body size adaptation effect. PLOS ONE.
DOI: 10.14272/njjjgxdudisikh-rqecdedssa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-19-15-37(16-20-39)53-47-31-27-43(57-47)41(25-23-35-11-7-9-13-51(35)63-3)45-29-33-49(59-45)54(38-17-21-40(22-18-38)56(62)66-6-2)50-34-30-46(60-50)42(44-28-32-48(53)58-44)26-24-36-12-8-10-14-52(36)64-4/h7-22,27-34,57,60H,5-6H2,1-4H3/b43-41-,44-42-,45-41-,46-42-,53-47-,53-48-,54-49-,54-50-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –1.89 (bs, 2H, 2 × NH), 1.57 (t, 3J = 7.2 Hz, 6H, 2 × CH2CH3), 4.22 (s, 6H, 2 × OCH3), 4.60 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.10–7.19 (m, 4H, 2 × CHArOMe), 7.48 (t, 3J = 7.7 Hz, 2H, 2 × CHArOMe), 7.97 (d, 3J = 7.5 Hz, 2H, 2 × CHArOMe), 8.30 (d, 3J = 7.9 Hz, 4H, 4 × o‑CHAr), 8.48 (d, 3J = 7.9 Hz, 4H, 4 × m‑CHAr), 8.78 (d, 3J = 4.6 Hz, 4H, 4 × CHPyr), 9.83 (d, 3J = 4.7 Hz, 4H, 4 × CHPyr).
DOI: 10.14272/njjjgxdudisikh-rqecdedssa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-19-15-37(16-20-39)53-47-31-27-43(57-47)41(25-23-35-11-7-9-13-51(35)63-3)45-29-33-49(59-45)54(38-17-21-40(22-18-38)56(62)66-6-2)50-34-30-46(60-50)42(44-28-32-48(53)58-44)26-24-36-12-8-10-14-52(36)64-4/h7-22,27-34,57,60H,5-6H2,1-4H3/b43-41-,44-42-,45-41-,46-42-,53-47-,53-48-,54-49-,54-50-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, CH2CH3), 56.2 (+, OCH3), 61.5 (–, CH2), 96.4 (Cq), 100.1 (Cq), 102.4 (Cq), 111.0 (+), 120.7 (Cq), 121.0 (+), 128.2 (+), 130.3 (Cq), 130.4 (+), 133.2 (+), 134.6 (+), 146.3 (Cq), 161.0 (Cq), 167.0 (Cq, COO). Distribution of remaining carbons (39C) on listed signals not clear.
DOI: 10.14272/njjjgxdudisikh-rqecdedssa-n.1
title: Diethyl 4,4'-(10,20-bis(4-methoxyphenylethynyl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-19-15-37(16-20-39)53-47-31-27-43(57-47)41(25-23-35-11-7-9-13-51(35)63-3)45-29-33-49(59-45)54(38-17-21-40(22-18-38)56(62)66-6-2)50-34-30-46(60-50)42(44-28-32-48(53)58-44)26-24-36-12-8-10-14-52(36)64-4/h7-22,27-34,57,60H,5-6H2,1-4H3/b43-41-,44-42-,45-41-,46-42-,53-47-,53-48-,54-49-,54-50-

description: This dataset contains experimental data from a sample (InChI=1S/C56H42N4O6/c1-5-65-55(61)39-19-15-37(16-20-39)53-47-31-27-43(57-47)41(25-23-35-11-7-9-13-51(35)63-3)45-29-33-49(59-45)54(38-17-21-40(22-18-38)56(62)66-6-2)50-34-30-46(60-50)42(44-28-32-48(53)58-44)26-24-36-12-8-10-14-52(36)64-4/h7-22,27-34,57,60H,5-6H2,1-4H3/b43-41-,44-42-,45-41-,46-42-,53-47-,53-48-,54-49-,54-50-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/njjjgxdudisikh-rqecdedssa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C56H42N4O6/c1-5-65-55(61)39-19-15-37(16-20-39)53-47-31-27-43(57-47)41(25-23-35-11-7-9-13-51(35)63-3)45-29-33-49(59-45)54(38-17-21-40(22-18-38)56(62)66-6-2)50-34-30-46(60-50)42(44-28-32-48(53)58-44)26-24-36-12-8-10-14-52(36)64-4/h7-22,27-34,57,60H,5-6H2,1-4H3/b43-41-,44-42-,45-41-,46-42-,53-47-,53-48-,54-49-,54-50-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2968 (w), 2191 (w), 1714 (m), 1606 (w), 1557 (w), 1490 (w), 1459 (w), 1401 (w), 1364 (w), 1268 (m), 1243 (m), 1160 (w), 1096 (m), 1022 (m), 973 (w), 924 (w), 866 (w), 794 (m), 747 (m), 722 (m), 706 (m), 595 (w), 558 (w), 521 (w), 446 (vw) cm–1.
DOI: 10.14272/llifzwkyanuxds-ajiyhscxsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C66H46N4O4/c1-3-73-65(71)41-25-21-39(22-26-41)61-53-29-33-57(67-53)63(51-37-43-13-5-7-15-45(43)47-17-9-11-19-49(47)51)59-35-31-55(69-59)62(40-23-27-42(28-24-40)66(72)74-4-2)56-32-36-60(70-56)64(58-34-30-54(61)68-58)52-38-44-14-6-8-16-46(44)48-18-10-12-20-50(48)52/h5-38,67,70H,3-4H2,1-2H3/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 959 (100) [M+H]+, 958 (79) [M]+. HRMS (C66H47O4N4): calcd 959.3592, found 959.3589.
DOI: 10.14272/llifzwkyanuxds-ajiyhscxsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C66H46N4O4/c1-3-73-65(71)41-25-21-39(22-26-41)61-53-29-33-57(67-53)63(51-37-43-13-5-7-15-45(43)47-17-9-11-19-49(47)51)59-35-31-55(69-59)62(40-23-27-42(28-24-40)66(72)74-4-2)56-32-36-60(70-56)64(58-34-30-54(61)68-58)52-38-44-14-6-8-16-46(44)48-18-10-12-20-50(48)52/h5-38,67,70H,3-4H2,1-2H3/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3310, 2920, 1713, 1605, 1448, 1400, 1365, 1267, 1175, 1097, 1021, 974, 942, 819, 798, 722, 616, 481, 427, 403, 387 cm–1.
DOI: 10.14272/llifzwkyanuxds-ajiyhscxsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C66H46N4O4/c1-3-73-65(71)41-25-21-39(22-26-41)61-53-29-33-57(67-53)63(51-37-43-13-5-7-15-45(43)47-17-9-11-19-49(47)51)59-35-31-55(69-59)62(40-23-27-42(28-24-40)66(72)74-4-2)56-32-36-60(70-56)64(58-34-30-54(61)68-58)52-38-44-14-6-8-16-46(44)48-18-10-12-20-50(48)52/h5-38,67,70H,3-4H2,1-2H3/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.44 (bs, 2H, 2 × NH), 1.51 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.54 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.16–7.22 (m, 4H, 4 × CHPhen), 7.64–7.70 (m, 2H, 2 × CHPhen), 7.81 (t, 3J = 7.4 Hz, 2H, 2 × CHPhen), 7.91 (t, 3J = 7.7 Hz, 2H, 2 × CHPhen), 8.09 (d, 3J = 7.7 Hz, 2H, 2 × CHPhen), 8.24–8.32 (m, 4H, 4 × o‑CHAr), 8.37–8.45 (m, 4H, 4 × m‑CHAr), 8.57 (d, 3J = 7.8 Hz, 2H, 2 × CHPhen), 8.71 (d, 3J = 4.7 Hz, 4H, 4 × CHPyr), 8.75 (d, 3J = 4.4 Hz, 4H, 4 × CHPyr), 9.02 (t, 3J = 8.2 Hz, 4H, 4 × CHPhen). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm).
DOI: 10.14272/llifzwkyanuxds-ajiyhscxsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C66H46N4O4/c1-3-73-65(71)41-25-21-39(22-26-41)61-53-29-33-57(67-53)63(51-37-43-13-5-7-15-45(43)47-17-9-11-19-49(47)51)59-35-31-55(69-59)62(40-23-27-42(28-24-40)66(72)74-4-2)56-32-36-60(70-56)64(58-34-30-54(61)68-58)52-38-44-14-6-8-16-46(44)48-18-10-12-20-50(48)52/h5-38,67,70H,3-4H2,1-2H3/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-

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) 118.2 (Cq), 119.2 (Cq), 122.7 (+, CH), 123.0 (+, CH), 126.5 (+, CH), 126.9 (+, CH), 127.5 (+, CH), 127.6 (+, CH), 128.0 (+, CH), 129.3 (+, CH), 129.8 (Cq), 130.1 (+, CH), 130.9 (Cq), 131.0 (Cq), 133.8 (+, CH), 133.9 (+, CH), 134.6 (+, CH), 136.4 (Cq), 137.8 (Cq), 146.7 (Cq), 166.9 (Cq, 2 × COO). Distribution of remaining carbons (41C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm) and signals of an alkane (n-pentane or n-hexane; 14.3, 22.9 and 32.1 ppm).
DOI: 10.14272/llifzwkyanuxds-ajiyhscxsa-n.1
title: Diethyl 4,4'-(10,20-bis(phenanthren-9-yl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C66H46N4O4/c1-3-73-65(71)41-25-21-39(22-26-41)61-53-29-33-57(67-53)63(51-37-43-13-5-7-15-45(43)47-17-9-11-19-49(47)51)59-35-31-55(69-59)62(40-23-27-42(28-24-40)66(72)74-4-2)56-32-36-60(70-56)64(58-34-30-54(61)68-58)52-38-44-14-6-8-16-46(44)48-18-10-12-20-50(48)52/h5-38,67,70H,3-4H2,1-2H3/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-

description: This dataset contains experimental data from a sample (InChI=1S/C66H46N4O4/c1-3-73-65(71)41-25-21-39(22-26-41)61-53-29-33-57(67-53)63(51-37-43-13-5-7-15-45(43)47-17-9-11-19-49(47)51)59-35-31-55(69-59)62(40-23-27-42(28-24-40)66(72)74-4-2)56-32-36-60(70-56)64(58-34-30-54(61)68-58)52-38-44-14-6-8-16-46(44)48-18-10-12-20-50(48)52/h5-38,67,70H,3-4H2,1-2H3/b61-53-,61-54-,62-55-,62-56-,63-57-,63-59-,64-58-,64-60-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)