cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/cwqkxdippkastl-xzoqpegzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H33N5O4/c1-3-5-13-31-18-25(34)32-14-8-11-23(32)27(36)30(12-4-2)17-24(33)29-22(26(31)35)15-19-16-28-21-10-7-6-9-20(19)21/h2,6-7,9-10,16,22-23,28H,3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 9.05 (s, 1H, trp-NH), 7.63 (d, J = 7.8 Hz, 1H, trp-CH), 7.35 (dt, J = 8.1, 1.0 Hz, 1H, trp-CH), 7.12–7.06 (m, 2H, 2 × trp-CH), 7.03 (ddd, J = 7.9, 6.9, 1.0 Hz, 1H, trp-CH), 6.66 (d, J = 10.1 Hz, 1H, trp-NαH), 5.01 (q, J = 7.7 Hz, 1H, trp-CαH), 4.44–4.36 (m, 1H, pro-CαH), 4.21 (d, J = 17.4 Hz, 1H, N1ay-C1HH), 4.05–3.96 (m, 1H, N3m-C1HH), 3.87–3.70 (m, 3H, COCHHN, COCH2N), 3.60 (d, J = 17.5 Hz, 1H, N1ay-C1HH), 3.51 (d, J = 18.8 Hz, 1H, COCHHN), 3.43–3.37 (m, 1H, pro-CδHH), 3.34 (dd, J = 14.6, 6.4 Hz, 1H, trp-CHH), 3.23–3.21 (m, 1H, pro-CδHH), 2.93 (dd, J = 14.5, 7.2 Hz, 1H, trp-CHH), 2.87–2.69 (m, 1H, N3m-C1HH), 2.46 (s, 1H, N1ay-CH), 2.31–2.22 (m, 1H, pro-CβHH), 2.12–2.02 (m, 1H, pro-CγHH), 1.91–1.76 (m, 2H, pro-CβHH, pro-CγHH), 1.49–1.39 (m, 2H, N3m-C2H2), 1.35–1.20 (m, 2H, N3m-C3H2), 0.89 (t, J = 7.4 Hz, 3H, N3m-CH3).
DOI: 10.14272/cwqkxdippkastl-xzoqpegzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H33N5O4/c1-3-5-13-31-18-25(34)32-14-8-11-23(32)27(36)30(12-4-2)17-24(33)29-22(26(31)35)15-19-16-28-21-10-7-6-9-20(19)21/h2,6-7,9-10,16,22-23,28H,3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.40(Cq, CON), 170.7 (Cq, CON), 170.4 (Cq, CON), 166.8 (Cq, CON), 137.1 (Cq, trp-Car), 129.0 (Cq, trp-Car), 124.8 (+, trp-CarH), 122.1 (+, trpCarH), 119.6 (+, trp-CarH), 119.4 (+, trp-CarH), 112.3 (Cq, trp-Car), 112.2 (+, trp-CarH), 80.1 (Cq, N1ay-CCH), 73.3 (+, N1ay-CH), 64.1 (+, pro-CαH), 52.1 (–, COCH2N), 52.0 (+, trp-CαH), 50.0 (–, COCH2N), 49.4 (–, N3m-CH2), 46.4 (–, pro-CδH2), 39.3 (–, N1ay-CH2), 30.2 (–, N3m-C2H2), 27.9 (–, trp-CH2), 27.5 (–, pro-CβH2), 25.9 (–, pro-CγH2), 20.7 (–, N3m-C3H2), 14.2 (+, N3m-CH3).
DOI: 10.14272/cwqkxdippkastl-xzoqpegzsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C27H33N5O4/c1-3-5-13-31-18-25(34)32-14-8-11-23(32)27(36)30(12-4-2)17-24(33)29-22(26(31)35)15-19-16-28-21-10-7-6-9-20(19)21/h2,6-7,9-10,16,22-23,28H,3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/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 = 13.4 min (&gt;99%).
DOI: 10.14272/cwqkxdippkastl-xzoqpegzsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C27H33N5O4/c1-3-5-13-31-18-25(34)32-14-8-11-23(32)27(36)30(12-4-2)17-24(33)29-22(26(31)35)15-19-16-28-21-10-7-6-9-20(19)21/h2,6-7,9-10,16,22-23,28H,3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 492 [M+H]+, 514 [M+Na]+, 530 [M+K]+.
DOI: 10.14272/cwqkxdippkastl-xzoqpegzsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C27H33N5O4/c1-3-5-13-31-18-25(34)32-14-8-11-23(32)27(36)30(12-4-2)17-24(33)29-22(26(31)35)15-19-16-28-21-10-7-6-9-20(19)21/h2,6-7,9-10,16,22-23,28H,3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/cwqkxdippkastl-xzoqpegzsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C27H33N5O4/c1-3-5-13-31-18-25(34)32-14-8-11-23(32)27(36)30(12-4-2)17-24(33)29-22(26(31)35)15-19-16-28-21-10-7-6-9-20(19)21/h2,6-7,9-10,16,22-23,28H,3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cwqkxdippkastl-xzoqpegzsa-n.1
title: (6S,14aR)-6-((1H-indol-3-yl)methyl)-8-butyl-2-(prop-2-yn-1-yl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C27H33N5O4/c1-3-5-13-31-18-25(34)32-14-8-11-23(32)27(36)30(12-4-2)17-24(33)29-22(26(31)35)15-19-16-28-21-10-7-6-9-20(19)21/h2,6-7,9-10,16,22-23,28H,3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C27H33N5O4/c1-3-5-13-31-18-25(34)32-14-8-11-23(32)27(36)30(12-4-2)17-24(33)29-22(26(31)35)15-19-16-28-21-10-7-6-9-20(19)21/h2,6-7,9-10,16,22-23,28H,3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-performance liquid chromatography (HPLC) mass spectrometry (MS) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/awxuqypnupwmfp-losjgsfvsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H36N4O4/c1-2-3-16-31-21-27(35)33-17-10-15-25(33)29(37)32(19-23-13-8-5-9-14-23)20-26(34)30-24(28(31)36)18-22-11-6-4-7-12-22/h4-9,11-14,24-25H,2-3,10,15-21H2,1H3,(H,30,34)/t24-,25+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 7.41–7.13 (m, 10H, 5 × phe-CH, 5 × N1ph-CH), 6.57 (d, J = 10.3 Hz, 1H, phe-NαH), 5.03 (d, J = 15.2 Hz, 1H, COCHHN), 4.97 (td, J = 9.7, 5.6 Hz, 1H, phe-CαH), 4.49 (t, J = 9.3 Hz, 1H, pro-CαH), 4.03–3.97 (m, 1H, N3m-C1HH), 3.94 (d, J = 15.3 Hz, 1H, COCHHN), 3.87–3.74 (m, 2H, N1ph-CH2), 3.70 (d, J = 18.7 Hz, 1H, COCHHN), 3.41 (t, J = 9.0 Hz, 1H, pro-CδHH), 3.25–3.10 (m, 3H, phe-CHH, pro-CδHH, COCHHN), 2.82–2.72 (m, 1H, N3m-C1HH), 2.67 (dd, J = 13.8, 9.2 Hz, 1H, phe-CHH), 2.38–2.30 (m, 1H, pro-CβHH), 2.10–2.01 (m, 1H, pro-CγHH), 1.91–1.81 (m, 2H, pro-CβHH, pro-CγHH), 1.46 (dq, J = 13.8, 7.8 Hz, 2H, N3m-C2H2), 1.32–1.23 (m, 2H, N3m-C3H2), 0.90 (t, J = 7.3 Hz, 3H, N3m-CH3).
DOI: 10.14272/awxuqypnupwmfp-losjgsfvsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H36N4O4/c1-2-3-16-31-21-27(35)33-17-10-15-25(33)29(37)32(19-23-13-8-5-9-14-23)20-26(34)30-24(28(31)36)18-22-11-6-4-7-12-22/h4-9,11-14,24-25H,2-3,10,15-21H2,1H3,(H,30,34)/t24-,25+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.4 (Cq, CON), 170.7 (Cq, CON), 170.3 (Cq, CON), 166.6 (Cq, CON), 139.6 (Cq, Car), 138.3 (Cq, Car), 130.7 (+, 2 × CarH), 129.7 (+, 2 × CarH), 128.8 (+, 3 × CarH), 128.5 (+, CarH), 127.0 (+, 2 × CarH), 64.4 (+, pro-CαH), 53.1 (–, COCH2N), 52.3 (+, phe-CαH), 51.6 (–, COCH2N), 50.0 (–, N1ph-CH2), 49.5 (–, N3m-C1H2), 46.4 (–, pro-CδH2), 38.4 (–, phe-CH2), 30.3 (–, N3m-C2H2), 27.7 (–, pro-CβH2), 26.0 (–, pro-CγH2), 20.7 (–, N3m-C3H2), 14.2 (–, N3m-CH3).
DOI: 10.14272/awxuqypnupwmfp-losjgsfvsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H36N4O4/c1-2-3-16-31-21-27(35)33-17-10-15-25(33)29(37)32(19-23-13-8-5-9-14-23)20-26(34)30-24(28(31)36)18-22-11-6-4-7-12-22/h4-9,11-14,24-25H,2-3,10,15-21H2,1H3,(H,30,34)/t24-,25+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 505 [M+H]+, 527 [M+Na]+, 543 [M+K]+.
DOI: 10.14272/awxuqypnupwmfp-losjgsfvsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C29H36N4O4/c1-2-3-16-31-21-27(35)33-17-10-15-25(33)29(37)32(19-23-13-8-5-9-14-23)20-26(34)30-24(28(31)36)18-22-11-6-4-7-12-22/h4-9,11-14,24-25H,2-3,10,15-21H2,1H3,(H,30,34)/t24-,25+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/awxuqypnupwmfp-losjgsfvsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C29H36N4O4/c1-2-3-16-31-21-27(35)33-17-10-15-25(33)29(37)32(19-23-13-8-5-9-14-23)20-26(34)30-24(28(31)36)18-22-11-6-4-7-12-22/h4-9,11-14,24-25H,2-3,10,15-21H2,1H3,(H,30,34)/t24-,25+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/awxuqypnupwmfp-losjgsfvsa-n.1
title: (6S,14aR)-2,6-dibenzyl-8-butyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C29H36N4O4/c1-2-3-16-31-21-27(35)33-17-10-15-25(33)29(37)32(19-23-13-8-5-9-14-23)20-26(34)30-24(28(31)36)18-22-11-6-4-7-12-22/h4-9,11-14,24-25H,2-3,10,15-21H2,1H3,(H,30,34)/t24-,25+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C29H36N4O4/c1-2-3-16-31-21-27(35)33-17-10-15-25(33)29(37)32(19-23-13-8-5-9-14-23)20-26(34)30-24(28(31)36)18-22-11-6-4-7-12-22/h4-9,11-14,24-25H,2-3,10,15-21H2,1H3,(H,30,34)/t24-,25+/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/awxuqypnupwmfp-losjgsfvsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C29H36N4O4/c1-2-3-16-31-21-27(35)33-17-10-15-25(33)29(37)32(19-23-13-8-5-9-14-23)20-26(34)30-24(28(31)36)18-22-11-6-4-7-12-22/h4-9,11-14,24-25H,2-3,10,15-21H2,1H3,(H,30,34)/t24-,25+/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 = 15.5 min (76%).
DOI: 10.14272/aodvfvmwixmjlj-rrpnlbnlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H33N5O4/c37-28-21-34(19-24-11-5-2-6-12-24)31(40)27-14-8-16-36(27)29(38)22-35(20-25-13-7-15-32-18-25)30(39)26(33-28)17-23-9-3-1-4-10-23/h1-7,9-13,15,18,26-27H,8,14,16-17,19-22H2,(H,33,37)/t26-,27+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.3 (Cq, CON), 171.9 (Cq, CON), 170.2 (Cq, CON), 166.8 (Cq, CON), 146.0 (+, N1py-CCarHN), 142.5 (+, N1py-NCarH), 141.6 (+, N1py-NCHCarH), 139.4 (Cq, Car), 139.1 (Cq, Car), 138.2 (Cq, Car), 130.7 (+, 2 × CarH), 129.8 (+, 2 × CarH), 128.9 (+, 2 × CarH), 128.8 (+, 2 × CarH), 128.6 (+, CarH), 127.4 (+, CarH), 127.2 (+, N1py-CarHC), 64.4 (+, pro-CαH), 53.2 (–, COCH2N), 52.1 (+, phe-CαH), 51.6 (–, N1py-CH2), 51.4 (–, N1ph-CH2), 51.3 (–, COCH2N), 46.4 (–, pro-CδH2), 38.1 (–, phe-CH2), 27.7 (–, pro-CβH2), 26.0 (–, pro-CγH2).Impurity (TFA): 161.1 (q, J = 36.3 Hz)
DOI: 10.14272/aodvfvmwixmjlj-rrpnlbnlsa-n.1
title: (6S,14aR)-2,6-dibenzyl-8-(pyridin-3-ylmethyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C31H33N5O4/c37-28-21-34(19-24-11-5-2-6-12-24)31(40)27-14-8-16-36(27)29(38)22-35(20-25-13-7-15-32-18-25)30(39)26(33-28)17-23-9-3-1-4-10-23/h1-7,9-13,15,18,26-27H,8,14,16-17,19-22H2,(H,33,37)/t26-,27+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C31H33N5O4/c37-28-21-34(19-24-11-5-2-6-12-24)31(40)27-14-8-16-36(27)29(38)22-35(20-25-13-7-15-32-18-25)30(39)26(33-28)17-23-9-3-1-4-10-23/h1-7,9-13,15,18,26-27H,8,14,16-17,19-22H2,(H,33,37)/t26-,27+/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/aodvfvmwixmjlj-rrpnlbnlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H33N5O4/c37-28-21-34(19-24-11-5-2-6-12-24)31(40)27-14-8-16-36(27)29(38)22-35(20-25-13-7-15-32-18-25)30(39)26(33-28)17-23-9-3-1-4-10-23/h1-7,9-13,15,18,26-27H,8,14,16-17,19-22H2,(H,33,37)/t26-,27+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 8.77 (s, 1H, N1py-CCHN), 8.66 (d, J = 5.5 Hz, 1H, N1py-CCH), 8.41 (dt, J = 8.4, 1.6 Hz, 1H, N1py-CHCHCH), 7.90 (dd, J = 8.1, 5.7 Hz, 1H, N1py-NCHCH), 7.39–7.15 (m, 10H, 5 × phe-CH, 5 × N1ph-CH), 6.66 (d, J = 10.3 Hz, 1H, phe-NαH), 5.19–5.05 (m, 3H, phe-CαH, 2 × COCHHN), 4.53–4.45 (m, 1H, pro-CαH), 4.36 (d, J = 16.1 Hz, 1H, COCHHN), 4.00 (d, J = 17.6 Hz, 1H, N1ph-CHH), 3.95 (d, J = 15.2 Hz, 1H, COCHHN), 3.84 (d, J = 18.0 Hz, 1H, N1ph-CHH), 3.69 (d, J = 18.8 Hz, 1H, N1py-CHH), 3.39–3.30 (m, 1H, pro-CδHH), 3.23–3.13 (m, 3H, phe-CHH, pro-CδHH, N1py-CHH), 2.70 (dd, J = 13.9, 9.9 Hz, 1H, phe-CHH), 2.39–2.30 (m, 1H, pro-CβHH), 2.09–2.01 (m, 1H, pro-CγHH), 1.89–1.82 (m, 2H, pro-CβHH, pro-CγHH).
DOI: 10.14272/aodvfvmwixmjlj-rrpnlbnlsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C31H33N5O4/c37-28-21-34(19-24-11-5-2-6-12-24)31(40)27-14-8-16-36(27)29(38)22-35(20-25-13-7-15-32-18-25)30(39)26(33-28)17-23-9-3-1-4-10-23/h1-7,9-13,15,18,26-27H,8,14,16-17,19-22H2,(H,33,37)/t26-,27+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 540 [M+H]+, 562 [M+Na]+, 578 [M+K]+.
DOI: 10.14272/aodvfvmwixmjlj-rrpnlbnlsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C31H33N5O4/c37-28-21-34(19-24-11-5-2-6-12-24)31(40)27-14-8-16-36(27)29(38)22-35(20-25-13-7-15-32-18-25)30(39)26(33-28)17-23-9-3-1-4-10-23/h1-7,9-13,15,18,26-27H,8,14,16-17,19-22H2,(H,33,37)/t26-,27+/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 = 11.4 min (93%).
DOI: 10.14272/aodvfvmwixmjlj-rrpnlbnlsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C31H33N5O4/c37-28-21-34(19-24-11-5-2-6-12-24)31(40)27-14-8-16-36(27)29(38)22-35(20-25-13-7-15-32-18-25)30(39)26(33-28)17-23-9-3-1-4-10-23/h1-7,9-13,15,18,26-27H,8,14,16-17,19-22H2,(H,33,37)/t26-,27+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/aodvfvmwixmjlj-rrpnlbnlsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C31H33N5O4/c37-28-21-34(19-24-11-5-2-6-12-24)31(40)27-14-8-16-36(27)29(38)22-35(20-25-13-7-15-32-18-25)30(39)26(33-28)17-23-9-3-1-4-10-23/h1-7,9-13,15,18,26-27H,8,14,16-17,19-22H2,(H,33,37)/t26-,27+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gqjgkmdctweoab-fgaqoyrhsa-n.1
title: (6S,9S,14aR)-6-benzyl-9-(sec-butyl)-2-butyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C26H38N4O4/c1-4-6-14-29-17-22(31)27-20(16-19-11-8-7-9-12-19)24(32)28-23(18(3)5-2)26(34)30-15-10-13-21(30)25(29)33/h7-9,11-12,18,20-21,23H,4-6,10,13-17H2,1-3H3,(H,27,31)(H,28,32)/t18?,20-,21+,23-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H38N4O4/c1-4-6-14-29-17-22(31)27-20(16-19-11-8-7-9-12-19)24(32)28-23(18(3)5-2)26(34)30-15-10-13-21(30)25(29)33/h7-9,11-12,18,20-21,23H,4-6,10,13-17H2,1-3H3,(H,27,31)(H,28,32)/t18?,20-,21+,23-/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gqjgkmdctweoab-fgaqoyrhsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H38N4O4/c1-4-6-14-29-17-22(31)27-20(16-19-11-8-7-9-12-19)24(32)28-23(18(3)5-2)26(34)30-15-10-13-21(30)25(29)33/h7-9,11-12,18,20-21,23H,4-6,10,13-17H2,1-3H3,(H,27,31)(H,28,32)/t18?,20-,21+,23-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, dimethyl sulfoxide-d6, ppm): δ = 7.56 (d, J = 7.8 Hz, 1H, ile-NαH), 7.31–7.16 (m, 5H, 5 × phe-CH) , 7.12 (d, J = 11.2 Hz, 1H, phe-NαH), 4.92 (d, J = 8.0 Hz, 1H, pro-CαH), 4.44 (td, J = 10.4. 6.0 Hz, 1H, phe-CαH), 4.09–4.03 (m, 1H, ile-CαH), 3.67 (t, J = 12.5 Hz, 1H, N3m-C1HH), 3.61–3.52 (m, 2H, COCH2N), 3.50–3.38 (m, 1H, pro-CδHH), 3.36–3.16 (m, 2H, pro-CδHH, N3m-C1HH), 2.93–2.82 (m, 2H, phe-CH2), 2.31–2.22 (m, 1H, pro-CβHH), 1.96–1.86 (m, 2H, ile-CH, pro-CβHH), 1.79–1.72 (m, 1H, pro-CγHH), 1.66–1.50 (m, 3H, ile-CHH, pro-CγHH, N3m-C2HH), 1.36–1.28 (m, 1H, N3m-C3HH), 1.25–1.16 (m, 3H, ile-CHH, N3m-C2HH, N3m-C3HH), 0.93 (t, J = 7.1 Hz, 3H, ile-CH3), 0.86 (td, J = 7.4, 3.0 Hz, 3H, ile-CH3), 0.82 (d, J = 6.8 Hz, 3H, N3m-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of the additional isomer “(2)” which is represented in about half the amount of the dominant isomer: 1H NMR (500 MHz, dimethyl sulfoxide-d6, ppm): δ = 9.49 (d, J = 9.3 Hz, phe(2)-NαH), 7.31–7.16 (m, ile(2)-NαH, 5 × phe(2)-CH),4.98 (d, J = 8.5 Hz, pro(2)-CαH), 4.90–4.84 (m, phe(2)-CαH), 4.09–4.03 (m, (2)-COCHHN), 3.81–3.37 (m, (2)-COCHHN, N3m(2)-C1HH), 3.50–3.38 (m, pro(2)-CδH2), 3.36–3.16 (m, ile(2)-CαH, phe(2)-CHH), 3.14–3.02 (m, N3m(2)-C1HH), 2.65–2.57 (m, phe(2)-CHH), 2.31–2.12 (m, pro(2)-CβHH), 1.86–1.79 (m, pro(2)-CγH2), 1.78–1.72 (m, pro(2)-CβHH), 1.66–1.50 (m, ile(2)-CH), 1.48–1.40 (m, N3m(2)-C2H2), 1.36–1.28 (m, N3m(2)-C3HH), 1.25–1.09 (m, ile(1)-CHH, N3m(2)-C3HH), 0.89–0.84 (m, N3m(2)-CH3), 0.79–0.74 (m, ile(2)-CHH), 0.71 (t, J = 7.2 Hz,ile(2)-CH3), 0.56 (d, J = 6.4 Hz, ile(2)-CH3).
DOI: 10.14272/gqjgkmdctweoab-fgaqoyrhsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H38N4O4/c1-4-6-14-29-17-22(31)27-20(16-19-11-8-7-9-12-19)24(32)28-23(18(3)5-2)26(34)30-15-10-13-21(30)25(29)33/h7-9,11-12,18,20-21,23H,4-6,10,13-17H2,1-3H3,(H,27,31)(H,28,32)/t18?,20-,21+,23-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, dimethyl sulfoxide, ppm): δ = 171.3 (Cq, CON), 170.9 (Cq, CON), 170.5 (Cq, CON), 168.3 (Cq, CON), 137.7 (Cq, phe-Car), 129.4 (+, phe-CH), 128.7 (+, phe-CH), 128.2 (+, phe-CH), 128.0 (+, phe-CH), 126.3 (+, phe-CH), 60.3 (+, ile-CαH), 57.2 (+, pro-CαH), 56.3 (+, phe-CαH), 49.7 (–, N3m-COCH2N), 48.0 (N3m-C1H2), 47.5 (–, pro-CδH2), 37.2 (–, phe-CH2), 33.5 (+, ile-CH), 31.0 (–, 2C, pro-CβH2, N3m-C2H2), 25.8 (–, ile-CH2), 20.2 (–, pro-CγH2), 19.4 (N3m-C3H2), 15.5 (+, N3m-CH3), 13.7 (+, ile-CH3), 9.56 (+, ile-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of the additional isomer “(2)” which is represented in about half the amount of the dominant isomer: 172.3 (Cq, (2)-CON), 170.3 (Cq, (2)-CON), 168.8 (Cq, (2)-CON), 167.8 (Cq, (2)-CON), 137.8 (Cq, phe(2)-Car), 129.4 (+, 2 × phe(2)-CH), 128.0 (+, 2 × phe(2)-CH), 126.1 (+, phe(2)-CH), 58.2 (+, ile(2)-CαH), 55.8 (+, pro(2)-CαH),50.6 (–, (2)-COCH2N), 48.0 (N3m(2)-C1H2), 47.1 (–, pro(2)-CδH2), 38.1 (+, ile(2)-CH), 37.3 (–, phe(2)-CH2), 31.6 (–, pro(2)-CβH2), 24.4 (–, ile(2)-CH2), 21.6 (–, pro(2)-CγH2), 19.6 (–, N3m(2)-C3H2), 15.4 (+, ile(2)-CH3), 13.8 (+, N3m(2)-CH3), 11.9 (+, ile(2)-CH3).
DOI: 10.14272/gqjgkmdctweoab-fgaqoyrhsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C26H38N4O4/c1-4-6-14-29-17-22(31)27-20(16-19-11-8-7-9-12-19)24(32)28-23(18(3)5-2)26(34)30-15-10-13-21(30)25(29)33/h7-9,11-12,18,20-21,23H,4-6,10,13-17H2,1-3H3,(H,27,31)(H,28,32)/t18?,20-,21+,23-/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 = 12.5 min (98%).
DOI: 10.14272/gqjgkmdctweoab-fgaqoyrhsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C26H38N4O4/c1-4-6-14-29-17-22(31)27-20(16-19-11-8-7-9-12-19)24(32)28-23(18(3)5-2)26(34)30-15-10-13-21(30)25(29)33/h7-9,11-12,18,20-21,23H,4-6,10,13-17H2,1-3H3,(H,27,31)(H,28,32)/t18?,20-,21+,23-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 471 [M+H]+, 493 [M+Na]+, 509 [M+K]+.
DOI: 10.14272/gqjgkmdctweoab-fgaqoyrhsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C26H38N4O4/c1-4-6-14-29-17-22(31)27-20(16-19-11-8-7-9-12-19)24(32)28-23(18(3)5-2)26(34)30-15-10-13-21(30)25(29)33/h7-9,11-12,18,20-21,23H,4-6,10,13-17H2,1-3H3,(H,27,31)(H,28,32)/t18?,20-,21+,23-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gqjgkmdctweoab-fgaqoyrhsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C26H38N4O4/c1-4-6-14-29-17-22(31)27-20(16-19-11-8-7-9-12-19)24(32)28-23(18(3)5-2)26(34)30-15-10-13-21(30)25(29)33/h7-9,11-12,18,20-21,23H,4-6,10,13-17H2,1-3H3,(H,27,31)(H,28,32)/t18?,20-,21+,23-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ozjsfxfqyyvxcc-llvunyeqsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C62H74N10O8/c1-3-5-25-49-57(75)67-51(33-43-35-63-47-27-15-13-23-45(43)47)61(79)69(37-41-19-9-7-10-20-41)40-56(74)72-32-18-30-54(72)60(78)66-50(26-6-4-2)58(76)68-52(34-44-36-64-48-28-16-14-24-46(44)48)62(80)70(38-42-21-11-8-12-22-42)39-55(73)71-31-17-29-53(71)59(77)65-49/h7-16,19-24,27-28,35-36,49-54,63-64H,3-6,17-18,25-26,29-34,37-40H2,1-2H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)/t49-,50-,51-,52-,53+,54+/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 = 12.4 min (&gt;99%).
DOI: 10.14272/ozjsfxfqyyvxcc-llvunyeqsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C62H74N10O8/c1-3-5-25-49-57(75)67-51(33-43-35-63-47-27-15-13-23-45(43)47)61(79)69(37-41-19-9-7-10-20-41)40-56(74)72-32-18-30-54(72)60(78)66-50(26-6-4-2)58(76)68-52(34-44-36-64-48-28-16-14-24-46(44)48)62(80)70(38-42-21-11-8-12-22-42)39-55(73)71-31-17-29-53(71)59(77)65-49/h7-16,19-24,27-28,35-36,49-54,63-64H,3-6,17-18,25-26,29-34,37-40H2,1-2H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)/t49-,50-,51-,52-,53+,54+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): m/z = 1087 [M+H]+, 1109 [M+Na]+, 1125 [M+K]+.
DOI: 10.14272/qnhxeqkamfhkso-gmqqytkmsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-25-29(38)34-26(17-22-18-32-24-14-8-7-12-23(22)24)31(40)35(19-21-10-5-4-6-11-21)20-28(37)36-16-9-15-27(36)30(39)33-25/h4-8,10-12,14,18,25-27,32H,2-3,9,13,15-17,19-20H2,1H3,(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 544 [M+H]+, 566 [M+Na]+, 582 [M+K]+.
DOI: 10.14272/qnhxeqkamfhkso-gmqqytkmsa-n.1
title: (3S,6S,14aR)-6-((1H-indol-3-yl)methyl)-8-benzyl-3-butyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C31H37N5O4/c1-2-3-13-25-29(38)34-26(17-22-18-32-24-14-8-7-12-23(22)24)31(40)35(19-21-10-5-4-6-11-21)20-28(37)36-16-9-15-27(36)30(39)33-25/h4-8,10-12,14,18,25-27,32H,2-3,9,13,15-17,19-20H2,1H3,(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C31H37N5O4/c1-2-3-13-25-29(38)34-26(17-22-18-32-24-14-8-7-12-23(22)24)31(40)35(19-21-10-5-4-6-11-21)20-28(37)36-16-9-15-27(36)30(39)33-25/h4-8,10-12,14,18,25-27,32H,2-3,9,13,15-17,19-20H2,1H3,(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1). The datasets from the following experiments are available: mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-performance liquid chromatography (HPLC) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)