cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/upmqnwkrprcikt-ljaqvgfwsa-n.1
title: (S)-10-(4-aminobutyl)-3,7-dibenzyl-1-(4-chlorobenzyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
title: InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) mass spectrometry (MS) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/lvxxephcgcirkw-gsvojqhpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 8.71 (d, J = 6.7 Hz, 1H, phe-NαH), 7.36–7.08 (m, 26H, 10×phe-CH, phe-NαH, 15 × N1ph-CH), 5.38 (d, J = 15.3 Hz, 1H, COCHHN), 5.19 (d, J = 15.1 Hz, 1H, COCHHN), 4.68–4.50 (m, 2H, phe-CαH, COCHHN), 4.34–4.12 (m, 6H, phe-CαH, COCHHN, COCHHN, N4am-C1HH, 2 × N1ph-CHH), 4.00 (d, J = 18.2 Hz, 1H, N1ph-CHH), 3.93–3.71 (m, 5H, 2 × COCHHN, 3 × N1ph-CHH), 3.31 (d, J = 16.6 Hz, 1H, COCHHN), 3.23–3.12 (m, 1H, phe-CHH), 3.08–3.01 (m, 2H, phe-CHH, N4am-C4HH), 2.99–2.82 (m, 3H, 2 × phe-CHH, N4am-C4HH), 2.38 (d, J = 13.7 Hz, 1H, N4am-C1HH), 1.90–1.73 (m, 2H, N4am-C2H2), 1.63–1.47 (m, 4H, N4am-C3H2, N4am-NH2).Spectrum contains signals from other isomers/unknown impuritites at 7.71–7.61 (m), 6.79–6.74 (m), 2.81–2.69 (m), 2.67–2.59 (m), 2.50 (dd, J = 14.0, 8.5 Hz), 2.07 (p, J = 2.5 Hz), 1.45–1.40 (m), 1.33–1.24 (m), 1.16–1.09 (m), 0.93–0.85 ppm(m).
DOI: 10.14272/lvxxephcgcirkw-gsvojqhpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 864 [M+H]+, 886 [M+Na]+, 902 [M+K]+.
DOI: 10.14272/lvxxephcgcirkw-gsvojqhpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.2 (Cq, CON), 172.3 (Cq, CON), 171.0 (Cq, CON), 170.9 (Cq, CON), 170.7 (Cq, CON), 169.3 (Cq, CON), 139.8 (Cq, Car), 138.5 (Cq, Car), 138.0 (Cq, Car), 137.0 (Cq, Car), 136.6 (Cq, Car), 130.5 (+,CarH), 130.3 (+, 2 × CarH), 130.2 (+, CarH), 129.7 (+, CarH), 129.5 (+, 2 × CarH), 129.4 (+, 5 × CarH), 129.3 (+, 3 × CarH), 129.2 (+, 2 × CarH), 129.0 (+, CarH), 128.9 (+, CarH), 128.3 (+, CarH), 128.2 (+, CarH), 128.1 (+, CarH), 127.9 (+, CarH), 127.7 (+, CarH), 127.0 (+, CarH), 57.2 (+, phe-CαH), 55.6 (+, phe-CαH), 53.0 (–, COCH2N), 51.6 (–, COCH2N), 51.1 (–, COCH2N), 51.0 (–, COCH2N), 49.0 (–, N1ph-CH2), 48.8 (–, N1ph-CH2), 47.4 (–, N1ph-CH2), 43.9 (–, N4am-C1H2), 40.2 (–, N4am-C4H2), 37.9 (–, phe-CH2), 37.1 (–, phe-CH2), 24.0 (–, N4am-C2H2), 22.9 (–, N4am-C3H2). Spectrum contains signals from other isomers/unknown impuritites at 170.8, 161.1, 161.0, 160.8, 138.1, 131.9, 128.7, 118.8, 116.5, 56.2, 55.1, 51.5, 49.6, 37.7 ppm.
DOI: 10.14272/lvxxephcgcirkw-gsvojqhpsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lvxxephcgcirkw-gsvojqhpsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lvxxephcgcirkw-gsvojqhpsa-n.1
title: (3S,6S)-1-(4-aminobutyl)-3,6,10,13,16-pentabenzyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexaone
title: InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) mass spectrometry (MS) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lvxxephcgcirkw-gsvojqhpsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1

description: dataset for high-performance liquid chromatography (HPLC) Analytical HPLC (5–95% acetonitrile + 0.1% TFA in 30 min, detection at 218 nm): tRet = 15.2 min (&gt;99%).
DOI: 10.14272/krsdaciknajbrs-nnapyrdbsa-o.1
title: N-(6-(diethylamino)-9-(2-((4-((3S,6S)-3,6,10,13,16-pentabenzyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-1-yl)butyl)carbamoyl)phenyl)-3H-xanthen-3-ylidene)-N-ethylethanaminium
title: InChI=1S/C79H85N9O8/c1-5-83(6-2)62-40-42-66-70(48-62)96-71-49-63(84(7-3)8-4)41-43-67(71)76(66)64-38-24-25-39-65(64)77(93)80-44-26-27-45-85-54-73(90)87(51-60-34-20-12-21-35-60)56-75(92)88(52-61-36-22-13-23-37-61)55-74(91)86(50-59-32-18-11-19-33-59)53-72(89)81-68(46-57-28-14-9-15-29-57)78(94)82-69(79(85)95)47-58-30-16-10-17-31-58/h9-25,28-43,48-49,68-69H,5-8,26-27,44-47,50-56H2,1-4H3,(H2-,80,81,82,89,93,94)/p+1/t68-,69-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C79H85N9O8/c1-5-83(6-2)62-40-42-66-70(48-62)96-71-49-63(84(7-3)8-4)41-43-67(71)76(66)64-38-24-25-39-65(64)77(93)80-44-26-27-45-85-54-73(90)87(51-60-34-20-12-21-35-60)56-75(92)88(52-61-36-22-13-23-37-61)55-74(91)86(50-59-32-18-11-19-33-59)53-72(89)81-68(46-57-28-14-9-15-29-57)78(94)82-69(79(85)95)47-58-30-16-10-17-31-58/h9-25,28-43,48-49,68-69H,5-8,26-27,44-47,50-56H2,1-4H3,(H2-,80,81,82,89,93,94)/p+1/t68-,69-/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) mass spectrometry (MS)
DOI: 10.14272/krsdaciknajbrs-nnapyrdbsa-o/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C79H85N9O8/c1-5-83(6-2)62-40-42-66-70(48-62)96-71-49-63(84(7-3)8-4)41-43-67(71)76(66)64-38-24-25-39-65(64)77(93)80-44-26-27-45-85-54-73(90)87(51-60-34-20-12-21-35-60)56-75(92)88(52-61-36-22-13-23-37-61)55-74(91)86(50-59-32-18-11-19-33-59)53-72(89)81-68(46-57-28-14-9-15-29-57)78(94)82-69(79(85)95)47-58-30-16-10-17-31-58/h9-25,28-43,48-49,68-69H,5-8,26-27,44-47,50-56H2,1-4H3,(H2-,80,81,82,89,93,94)/p+1/t68-,69-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 1289 [M+H]+, 1311 [M+Na]+, 1327 [M+K]+.
DOI: 10.14272/krsdaciknajbrs-nnapyrdbsa-o/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C79H85N9O8/c1-5-83(6-2)62-40-42-66-70(48-62)96-71-49-63(84(7-3)8-4)41-43-67(71)76(66)64-38-24-25-39-65(64)77(93)80-44-26-27-45-85-54-73(90)87(51-60-34-20-12-21-35-60)56-75(92)88(52-61-36-22-13-23-37-61)55-74(91)86(50-59-32-18-11-19-33-59)53-72(89)81-68(46-57-28-14-9-15-29-57)78(94)82-69(79(85)95)47-58-30-16-10-17-31-58/h9-25,28-43,48-49,68-69H,5-8,26-27,44-47,50-56H2,1-4H3,(H2-,80,81,82,89,93,94)/p+1/t68-,69-/m0/s1

description: dataset for high-performance liquid chromatography (HPLC) Analytical HPLC (5–95% acetonitrile + 0.1% TFA in 30 min, detection at 218 nm): tRet = 17.6 min (&gt;99%).
DOI: 10.14272/vhemxqonfxchoc-sanmltnesa-n.1
title: (S)-7-(4-aminobutyl)-3,10-dibenzyl-1-butyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
title: InChI=1S/C30H41N5O4/c1-2-3-17-34-22-29(38)35(20-25-14-8-5-9-15-25)23-28(37)33(18-11-10-16-31)21-27(36)32-26(30(34)39)19-24-12-6-4-7-13-24/h4-9,12-15,26H,2-3,10-11,16-23,31H2,1H3,(H,32,36)/t26-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C30H41N5O4/c1-2-3-17-34-22-29(38)35(20-25-14-8-5-9-15-25)23-28(37)33(18-11-10-16-31)21-27(36)32-26(30(34)39)19-24-12-6-4-7-13-24/h4-9,12-15,26H,2-3,10-11,16-23,31H2,1H3,(H,32,36)/t26-/m0/s1). 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) high-performance liquid chromatography (HPLC) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/vhemxqonfxchoc-sanmltnesa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H41N5O4/c1-2-3-17-34-22-29(38)35(20-25-14-8-5-9-15-25)23-28(37)33(18-11-10-16-31)21-27(36)32-26(30(34)39)19-24-12-6-4-7-13-24/h4-9,12-15,26H,2-3,10-11,16-23,31H2,1H3,(H,32,36)/t26-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vhemxqonfxchoc-sanmltnesa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H41N5O4/c1-2-3-17-34-22-29(38)35(20-25-14-8-5-9-15-25)23-28(37)33(18-11-10-16-31)21-27(36)32-26(30(34)39)19-24-12-6-4-7-13-24/h4-9,12-15,26H,2-3,10-11,16-23,31H2,1H3,(H,32,36)/t26-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/vhemxqonfxchoc-sanmltnesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H41N5O4/c1-2-3-17-34-22-29(38)35(20-25-14-8-5-9-15-25)23-28(37)33(18-11-10-16-31)21-27(36)32-26(30(34)39)19-24-12-6-4-7-13-24/h4-9,12-15,26H,2-3,10-11,16-23,31H2,1H3,(H,32,36)/t26-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 170.6 (Cq, CON), 170.5 (Cq, CON), 169.4 (Cq, CON), 168.3 (Cq, CON), 139.5 (Cq, Car), 136.8 (Cq, Car), 130.6 (+, 2 × CarH), 129.7 (+, 2 × CarH), 128.9 (+, 2 × CarH), 128.7 (+, CarH), 128.3 (+, 2 × CarH), 127.0 (+, CarH), 52.0 (+, phe-CαH), 50.7 (–, **COCH2N), 50.2 (–, N1ph-CH2), 49.0 (–, **COCH2N), 48.8 (–, **COCH2N), 48.7 (–, N3m-C1H2), 48.4 (–, N4am-C1H2), 40.3 (–, N4am-C4H2), 38.5 (–, phe-CH2), 30.0 (–, N4am-C2H2), 24.9 (–, N4am-C3H2), 24.7 (–, N3m-C2H2), 20.6 (–, N3m-C3H2), 14.1 (–, N3m-CH3).Spectrum contains signals from other isomers/unknown impuritites at 101.0, 99.4, 84.5, 42.2 ppm.
DOI: 10.14272/vhemxqonfxchoc-sanmltnesa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H41N5O4/c1-2-3-17-34-22-29(38)35(20-25-14-8-5-9-15-25)23-28(37)33(18-11-10-16-31)21-27(36)32-26(30(34)39)19-24-12-6-4-7-13-24/h4-9,12-15,26H,2-3,10-11,16-23,31H2,1H3,(H,32,36)/t26-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 536 [M+H]+, 558 [M+Na]+.
DOI: 10.14272/vhemxqonfxchoc-sanmltnesa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C30H41N5O4/c1-2-3-17-34-22-29(38)35(20-25-14-8-5-9-15-25)23-28(37)33(18-11-10-16-31)21-27(36)32-26(30(34)39)19-24-12-6-4-7-13-24/h4-9,12-15,26H,2-3,10-11,16-23,31H2,1H3,(H,32,36)/t26-/m0/s1

description: dataset for high-performance liquid chromatography (HPLC) Analytical HPLC (5–95% acetonitrile + 0.1% TFA in 30 min, detection at 218 nm): tRet = 14.5 min (97%).
DOI: 10.14272/vhemxqonfxchoc-sanmltnesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H41N5O4/c1-2-3-17-34-22-29(38)35(20-25-14-8-5-9-15-25)23-28(37)33(18-11-10-16-31)21-27(36)32-26(30(34)39)19-24-12-6-4-7-13-24/h4-9,12-15,26H,2-3,10-11,16-23,31H2,1H3,(H,32,36)/t26-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 7.41–7.16 (m, 10H, 5 × phe-CH, 5 × N1ph-CH), 6.57 (d, J = 10.2 Hz, 1H, phe-NαH), 5.27 (d, J = 14.5 Hz, 1H, COCHHN), 4.94–4.88 (m, 1H, phe-CαH), 4.47 (d, J = 16.9 Hz, 1H, COCHHN), 4.40 (d, J = 18.0 Hz, 1H, COCHHN), 4.00 (d, J = 18.1 Hz, 1H, N1ph-CHH), 3.90 (d, J = 17.1 Hz, 1H, COCHHN), 3.88–3.83 (m, 1H, N3m-C1HH), 3.64 (d, J = 18.4 Hz, 1H, COCHHN), 3.58 (d, J = 18.6 Hz, 1H, N1ph-CHH), 3.38–3.30 (m, 1H, N4am-C1HH), 3.30–3.23 (m, 1H, N4am-C1HH), 3.16 (dd, J = 13.7, 5.8 Hz, 1H, phe-CHH), 3.07 (d, J = 14.6 Hz, 1H, COCHHN), 3.00–2.93 (m, 1H, N4am-C4HH), 2.92–2.83 (m, 2H, N3m-C1HH, N4am-C4HH), 2.70 (dd, J = 13.7, 8.6 Hz, 1H, phe-CHH), 2.10–2.00 (m, 2H, N4am-NH2), 1.65–1.57 (m, 2H, N4am-C2H2), 1.55–1.36 (m, 4H, N3m-C2H2, N4am-C3H2), 1.32–1.18 (m, 2H, N3m-C3H2), 0.86 (t, J = 7.3 Hz, 3H, N3m-CH3).Spectrum contains signals from other isomers/unknown impuritites at 4.61 – 4.55 (m), 4.25 – 4.13 (m), 3.80 – 3.68 (m), 3.49 – 3.40 (m), 2.20 – 2.11 (s. H2O in ACN), 1.91 – 1.87 (m), 1.80 (dt, J = 5.0, 2.5 Hz), 1.14 – 1.10 (m), 0.91 – 0.82 ppm (m).
DOI: 10.17632/c892xztgry.1
title: Data for: A crystal plasticity model with an atomistically informed description of grain boundary sliding for improved predictions of deformation fields

description: Please see attached for the raw data necessary to recreate the figures in the article "A crystal plasticity model with an atomistically informed description of grain boundary sliding for improved predictions of deformation fields," published in Computational Materials Science, 2021.
DOI: 10.14272/cdbxzlgicvninp-dpdrhgirsa-o/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C58H69N7O6/c1-6-11-33-64-40-55(68)65(38-43-24-16-13-17-25-43)41-54(67)63(39-53(66)60-50(58(64)70)35-42-22-14-12-15-23-42)34-21-20-32-59-57(69)47-27-19-18-26-46(47)56-48-30-28-44(61(7-2)8-3)36-51(48)71-52-37-45(29-31-49(52)56)62(9-4)10-5/h12-19,22-31,36-37,50H,6-11,20-21,32-35,38-41H2,1-5H3,(H-,59,60,66,69)/p+1/t50-/m0/s1

description: dataset for high-performance liquid chromatography (HPLC) Analytical HPLC (5–95% acetonitrile + 0.1% TFA in 30 min, detection at 218 nm): tRet = 18.6 min (&gt;99%).
DOI: 10.14272/cdbxzlgicvninp-dpdrhgirsa-o.1
title: (S)-N-(9-(2-((4-(4,9-dibenzyl-7-butyl-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclododecan-1-yl)butyl)carbamoyl)phenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethylethanaminium
title: InChI=1S/C58H69N7O6/c1-6-11-33-64-40-55(68)65(38-43-24-16-13-17-25-43)41-54(67)63(39-53(66)60-50(58(64)70)35-42-22-14-12-15-23-42)34-21-20-32-59-57(69)47-27-19-18-26-46(47)56-48-30-28-44(61(7-2)8-3)36-51(48)71-52-37-45(29-31-49(52)56)62(9-4)10-5/h12-19,22-31,36-37,50H,6-11,20-21,32-35,38-41H2,1-5H3,(H-,59,60,66,69)/p+1/t50-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C58H69N7O6/c1-6-11-33-64-40-55(68)65(38-43-24-16-13-17-25-43)41-54(67)63(39-53(66)60-50(58(64)70)35-42-22-14-12-15-23-42)34-21-20-32-59-57(69)47-27-19-18-26-46(47)56-48-30-28-44(61(7-2)8-3)36-51(48)71-52-37-45(29-31-49(52)56)62(9-4)10-5/h12-19,22-31,36-37,50H,6-11,20-21,32-35,38-41H2,1-5H3,(H-,59,60,66,69)/p+1/t50-/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) mass spectrometry (MS)
DOI: 10.14272/cdbxzlgicvninp-dpdrhgirsa-o/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C58H69N7O6/c1-6-11-33-64-40-55(68)65(38-43-24-16-13-17-25-43)41-54(67)63(39-53(66)60-50(58(64)70)35-42-22-14-12-15-23-42)34-21-20-32-59-57(69)47-27-19-18-26-46(47)56-48-30-28-44(61(7-2)8-3)36-51(48)71-52-37-45(29-31-49(52)56)62(9-4)10-5/h12-19,22-31,36-37,50H,6-11,20-21,32-35,38-41H2,1-5H3,(H-,59,60,66,69)/p+1/t50-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 961 [M+H]+.
DOI: 10.17632/47p95zs4mb.1
title: Selective 1H-1H recoupling via symmetry sequences in fully protonated samples at fast magic angle spinning

description: Contains experimental data, pulse sequences and the simpson simulation file for the article titled "Selective1H-1H recoupling via symmetry sequences in fully protonated samples at fast magic angle spinning".
DOI: 10.14272/fsurqvkzydeshv-ydaxcoimsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C45H61N7O6/c1-3-5-25-49-31-40(53)47-38(28-35-18-10-7-11-19-35)44(57)48-39(29-36-20-12-8-13-21-36)45(58)51(27-17-16-24-46)33-43(56)52(30-37-22-14-9-15-23-37)34-42(55)50(26-6-4-2)32-41(49)54/h7-15,18-23,38-39H,3-6,16-17,24-34,46H2,1-2H3,(H,47,53)(H,48,57)/t38-,39-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 796 [M+H]+, 818 [M+Na]+, 834 [M+K]+.
DOI: 10.14272/fsurqvkzydeshv-ydaxcoimsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C45H61N7O6/c1-3-5-25-49-31-40(53)47-38(28-35-18-10-7-11-19-35)44(57)48-39(29-36-20-12-8-13-21-36)45(58)51(27-17-16-24-46)33-43(56)52(30-37-22-14-9-15-23-37)34-42(55)50(26-6-4-2)32-41(49)54/h7-15,18-23,38-39H,3-6,16-17,24-34,46H2,1-2H3,(H,47,53)(H,48,57)/t38-,39-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 172.5 (Cq, CON), 171.2 (Cq, CON), 170.6 (Cq, CON), 170.2 (Cq, CON), 170.1 (Cq, CON), 169.6 (Cq, CON), 139.8 (Cq, Car), 138.6 (Cq, Car), 138.0 (Cq, Car), 130.5 (+, 2 × CarH), 130.3 (+, 2 × CarH), 129.5 (+, 2 × CarH), 129.4 (+, 2 × CarH), 129.0 (+, 2 × CarH), 128.8 (+, 2 × CarH), 128.2 (+, CarH), 127.8 (+, 2 × CarH), 57.3 (+, phe-CαH), 55.5 (+, phe-CαH), 51.2 (–, COCH2N), 51.0 (–, COCH2N), 49.7 (–, N3m-C1H2), 49.2 (–, COCH2N), 49.0 (–, COCH2N), 48.8 (–, COCH2N), 47.2 (–, N1ph-CH2), 44.2 (–, N4am-C1H2), 40.2 (–, N4am-C4H2), 38.1 (–, phe-CH2), 37.2 (–, phe-CH2), 31.2 (–, N3m-C2H2), 30.5 (–, N3m-C2H2), 24.2 (–, N4am-CH2), 23.1 (–, N4am-CH2), 20.7 (–, N3m-C3H2), 20.5 (–, N3m-C3H2), 14.1 (+, N3m-CH3), 14.0 (+, N3m-CH3).Spectrum contains signals from other isomers/unknown impuritites at 162.0, 161.7, 161.5, 127.0, 119.3, 116.9, 41.2, 35.3 ppm.
DOI: 10.14272/fsurqvkzydeshv-ydaxcoimsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C45H61N7O6/c1-3-5-25-49-31-40(53)47-38(28-35-18-10-7-11-19-35)44(57)48-39(29-36-20-12-8-13-21-36)45(58)51(27-17-16-24-46)33-43(56)52(30-37-22-14-9-15-23-37)34-42(55)50(26-6-4-2)32-41(49)54/h7-15,18-23,38-39H,3-6,16-17,24-34,46H2,1-2H3,(H,47,53)(H,48,57)/t38-,39-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 8.88 (d, J = 6.4 Hz, 1H, phe-NαH), 7.41–7.12 (m, 14H, 13 × CarH, phe-NαH), 6.81–6.76 (m, 2H, 2 × CarH), 5.35 (d, J = 15.3 Hz, 1H, COCHHN), 4.30 (d, J = 16.7 Hz, 1H, COCHHN), 4.24 (d, J = 18.4 Hz, 1H, COCHHN), 4.19–4.07 (m, 3H, phe-CαH, N1ph-CHH, N4am-C1HH), 3.99 (d, J = 18.5 Hz, 1H, COCHHN), 3.87 (d, J = 17.8 Hz, 1H, COCHHN), 3.83–3.75 (m, 2H, phe-CαH, N1ph-CHH), 3.74–3.66 (m, 3H, 2 × COCHHN, N3m-C1HH), 3.43 (d, J = 16.6 Hz, 1H, COCHHN), 3.29–3.20 (m, 1H, N3m-C1HH), 3.17–3.10 (m, 2H, phe-CHH, N3m-C1HH), 3.08–3.00 (m, 2H, phe-CHH, N4am-C4HH), 2.94–2.84 (m, 2H, phe-CHH, N3m-C1HH), 2.83–2.75 (m, 1H, N4am-C4HH), 2.45 (dd, J = 13.9, 8.3 Hz, 1H, phe-CHH), 2.32 (dt, J = 13.7, 3.7 Hz, 1H, N4am-C1HH), 1.83–1.70 (m, 2H, 2 × N4am-CHH), 1.65–1.54 (m, 1H, N4am-CHH), 1.51–1.38 (m, 5H, 2 × N3m-C2H2, N4am-CHH), 1.33–1.20 (m, 6H, 2 × N3m-C3H2, N4am-NH2), 0.90 (t, J = 7.3 Hz, 3H, N3m-CH3), 0.86 (t, J = 7.5 Hz, 3H, N3m-CH3). Spectrum contains signals from other isomers/unknown impuritites at 2.65 (s), 2.53 ppm (s).
DOI: 10.14272/fsurqvkzydeshv-ydaxcoimsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C45H61N7O6/c1-3-5-25-49-31-40(53)47-38(28-35-18-10-7-11-19-35)44(57)48-39(29-36-20-12-8-13-21-36)45(58)51(27-17-16-24-46)33-43(56)52(30-37-22-14-9-15-23-37)34-42(55)50(26-6-4-2)32-41(49)54/h7-15,18-23,38-39H,3-6,16-17,24-34,46H2,1-2H3,(H,47,53)(H,48,57)/t38-,39-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fsurqvkzydeshv-ydaxcoimsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C45H61N7O6/c1-3-5-25-49-31-40(53)47-38(28-35-18-10-7-11-19-35)44(57)48-39(29-36-20-12-8-13-21-36)45(58)51(27-17-16-24-46)33-43(56)52(30-37-22-14-9-15-23-37)34-42(55)50(26-6-4-2)32-41(49)54/h7-15,18-23,38-39H,3-6,16-17,24-34,46H2,1-2H3,(H,47,53)(H,48,57)/t38-,39-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fsurqvkzydeshv-ydaxcoimsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C45H61N7O6/c1-3-5-25-49-31-40(53)47-38(28-35-18-10-7-11-19-35)44(57)48-39(29-36-20-12-8-13-21-36)45(58)51(27-17-16-24-46)33-43(56)52(30-37-22-14-9-15-23-37)34-42(55)50(26-6-4-2)32-41(49)54/h7-15,18-23,38-39H,3-6,16-17,24-34,46H2,1-2H3,(H,47,53)(H,48,57)/t38-,39-/m0/s1

description: dataset for high-performance liquid chromatography (HPLC) Analytical HPLC (5–95% acetonitrile + 0.1% TFA in 30 min, detection at 218 nm): tRet = 17.3 min (&gt;99%).
DOI: 10.14272/fsurqvkzydeshv-ydaxcoimsa-n.1
title: (3S,6S)-1-(4-aminobutyl)-3,6,16-tribenzyl-10,13-dibutyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexaone
title: InChI=1S/C45H61N7O6/c1-3-5-25-49-31-40(53)47-38(28-35-18-10-7-11-19-35)44(57)48-39(29-36-20-12-8-13-21-36)45(58)51(27-17-16-24-46)33-43(56)52(30-37-22-14-9-15-23-37)34-42(55)50(26-6-4-2)32-41(49)54/h7-15,18-23,38-39H,3-6,16-17,24-34,46H2,1-2H3,(H,47,53)(H,48,57)/t38-,39-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C45H61N7O6/c1-3-5-25-49-31-40(53)47-38(28-35-18-10-7-11-19-35)44(57)48-39(29-36-20-12-8-13-21-36)45(58)51(27-17-16-24-46)33-43(56)52(30-37-22-14-9-15-23-37)34-42(55)50(26-6-4-2)32-41(49)54/h7-15,18-23,38-39H,3-6,16-17,24-34,46H2,1-2H3,(H,47,53)(H,48,57)/t38-,39-/m0/s1). 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) high-performance liquid chromatography (HPLC) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--1H correlation spectroscopy (1H-1H COSY)