cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/yahuugigpbsgqz-ytquadarsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H32N4O4/c1-3-4-12-26-15-20(28)25-18(14-17-9-6-5-7-10-17)21(29)24-16(2)22(30)27-13-8-11-19(27)23(26)31/h5-7,9-10,16,18-19H,3-4,8,11-15H2,1-2H3,(H,24,29)(H,25,28)/t16-,18-,19+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 174.0 (Cq, CON), 172.9 (Cq, CON), 171.9 (Cq, CON), 167.7 (Cq, CON), 139.3 (Cq, phe-Car), 130.4 (+, 2 × phe-CH), 128.5 (+, 2 × phe-CH), 126.7 (+, phe-CH), 64.4 (+, pro-CαH), 51.5 (+, phe-CαH), 51.1 (–, COCH2N), 50.2 (+, ala-CαH), 49.9 (–, N3m-C1H2), 46.8 (–, pro-CδH2), 37.8 (–, phe-CH2), 28.9 (–, pro-CβH2), 26.9 (–, pro-CγH2), 25.7 (–, N3m-C2H2), 20.5 (–, N3m-C3H2), 17.4 (+, ala-CH3), 13.8 (+, 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 one sixth the amount of the dominant isomer: 13C NMR (125 MHz, acetonitrile, ppm): δ = 174.0 (Cq, (2)-CON), 171.9 (Cq, (2)-CON), 171.4 (Cq, (2)-CON), 167.7 (Cq, (2)-CON), 138.2 (Cq, phe(2)-Car), 130.0 (+, phe(2)-CH), 129.9 (+, phe(2)-CH), 128.9 (+, phe(2)-CH), 128.7 (+, phe(2)-CH), 130.0 (+, phe(2)-CH), 127.2 (+, phe(2)-CH), 57.5 (+, pro(2)-CαH), 57.2 (+, phe(2)-CαH), 51.0 (–, N3m(2)-C1H2), 48.2 (–, (2)-COCH2N), 46.2 (–, pro(2)-CδH2), 36.9 (–, phe(2)-CH2), 31.3 (–, pro(2)-CβH2), 29.5 (–, N3m(2)-C2H2), 22.1 (–, pro(2)-CγH2), 20.2 (–, N3m(2)-C3H2), 20.0 (+, ala(2)-CH3), 13.7 (+, N3m(2)-CH3).
DOI: 10.14272/yahuugigpbsgqz-ytquadarsa-n.1
title: (6S,9S,14aR)-6-benzyl-2-butyl-9-methyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C23H32N4O4/c1-3-4-12-26-15-20(28)25-18(14-17-9-6-5-7-10-17)21(29)24-16(2)22(30)27-13-8-11-19(27)23(26)31/h5-7,9-10,16,18-19H,3-4,8,11-15H2,1-2H3,(H,24,29)(H,25,28)/t16-,18-,19+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C23H32N4O4/c1-3-4-12-26-15-20(28)25-18(14-17-9-6-5-7-10-17)21(29)24-16(2)22(30)27-13-8-11-19(27)23(26)31/h5-7,9-10,16,18-19H,3-4,8,11-15H2,1-2H3,(H,24,29)(H,25,28)/t16-,18-,19+/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/nvxgxpmknktpgn-izznhllzsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C30H36N6O4/c1-2-3-13-34-19-27(37)33-25(15-22-17-32-24-10-5-4-9-23(22)24)29(39)35(18-21-8-6-12-31-16-21)20-28(38)36-14-7-11-26(36)30(34)40/h4-6,8-10,12,16-17,25-26,32H,2-3,7,11,13-15,18-20H2,1H3,(H,33,37)/t25-,26+/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 = 10.8 min (97%, protonation pattern).
DOI: 10.14272/nvxgxpmknktpgn-izznhllzsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H36N6O4/c1-2-3-13-34-19-27(37)33-25(15-22-17-32-24-10-5-4-9-23(22)24)29(39)35(18-21-8-6-12-31-16-21)20-28(38)36-14-7-11-26(36)30(34)40/h4-6,8-10,12,16-17,25-26,32H,2-3,7,11,13-15,18-20H2,1H3,(H,33,37)/t25-,26+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 545 [M+H]+, 567 [M+Na]+, 583 [M+K]+.
DOI: 10.14272/nvxgxpmknktpgn-izznhllzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H36N6O4/c1-2-3-13-34-19-27(37)33-25(15-22-17-32-24-10-5-4-9-23(22)24)29(39)35(18-21-8-6-12-31-16-21)20-28(38)36-14-7-11-26(36)30(34)40/h4-6,8-10,12,16-17,25-26,32H,2-3,7,11,13-15,18-20H2,1H3,(H,33,37)/t25-,26+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 9.14 (s, 1H, tyr-NH), 8.73 (s, 1H, N1py-CCHN), 8.64 (d, J = 5.6 Hz, 1H, N1py-CHCHN), 8.35 (d, J = 8.1 Hz, 1H, N1py-CCHCH), 7.85 (dd, J = 8.1, 5.6 Hz, 1H, N1py-CHCHCH), 7.59 (d, J = 8.0 Hz, 1H, trp-CH), 7.35 (d, J = 8.1 Hz, 1H, trp-CH), 7.12–6.99 (m, 3H, 3 × trp-CH), 6.61 (d, J = 10.2 Hz, 1H, trp-NαH), 5.23–5.20 (m, 1H, trp-CαH), 5.18 (d, J = 15.9 Hz, 1H, COCHHN), 4.36–4.24 (m, 2H, pro-CαH, COCHHN), 4.00 (d, J = 18.0 Hz, 1H, N1py-CHH), 3.80 (d, J = 18.0 Hz, 1H, N1py-CHH), 3.71–3.61 (m, 2H, COCHHN, N3m-C1HH), 3.38–3.29 (m, 3H, pro-CδHH, trp-CHH, COCHHN), 3.24–3.14 (m, 1H, pro-CδHH), 3.04 (dd, J = 14.6, 7.8 Hz, 1H, trp-CHH), 2.40–2.32 (m, 1H, N3m-C1HH), 2.28–2.21 (m, 1H, pro-CβHH), 2.06–2.01 (m, 1H, pro-CγHH), 1.87–1.77 (m, 2H, pro-CβHH, pro-CγHH), 1.34–1.29 (m, 2H, N3m-C2H2), 1.25–1.15 (m, 2H, N3m-C3H2), 0.88 (t, J = 7.3 Hz, 3H, N3m-CH3).Unknown impurity at 9.98 (s)
DOI: 10.14272/nvxgxpmknktpgn-izznhllzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H36N6O4/c1-2-3-13-34-19-27(37)33-25(15-22-17-32-24-10-5-4-9-23(22)24)29(39)35(18-21-8-6-12-31-16-21)20-28(38)36-14-7-11-26(36)30(34)40/h4-6,8-10,12,16-17,25-26,32H,2-3,7,11,13-15,18-20H2,1H3,(H,33,37)/t25-,26+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 172.7 (Cq, CON), 172.2 (Cq, CON), 170.1 (Cq, CON), 167.4 (Cq, CON), 145.5 (+, N1py-CarH), 142.7 (+, N1py-CarH), 141.8 (+, N1py-CarH), 139.2 (Cq, N1py-Car), 137.1 (Cq, trp-Car), 129.0 (Cq, trp-Car), 127.3 (+, N1py-CarH), 124.8 (+, trp-CarH), 122.2 (+, trp-CarH), 119.6 (+, trp-CarH), 119.4 (+, trp-CarH), 112.2 (+, trp-CarH), 111.9 (Cq, trp-Car), 64.5 (+, pro-CαH), 51.8 (+, trp-CαH), 51.6 (–, COCH2N), 51.3 (–, COCH2N), 51.2 (–, N1py-CH2), 50.0 (–, N3m-C1H2), 46.4 (–, pro-CδH2), 29.4 (–, N3m-C2H2), 27.6 (–, trp-CH2), 27.5 (–, pro-CβH2), 25.9 (–, pro-CγH2), 20.7 (–, N3m-C3H2), 14.2 (+, N3m-CH3).Impurity (TFA): 161.25 (q, J = 35.8 Hz)
DOI: 10.14272/nvxgxpmknktpgn-izznhllzsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H36N6O4/c1-2-3-13-34-19-27(37)33-25(15-22-17-32-24-10-5-4-9-23(22)24)29(39)35(18-21-8-6-12-31-16-21)20-28(38)36-14-7-11-26(36)30(34)40/h4-6,8-10,12,16-17,25-26,32H,2-3,7,11,13-15,18-20H2,1H3,(H,33,37)/t25-,26+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nvxgxpmknktpgn-izznhllzsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H36N6O4/c1-2-3-13-34-19-27(37)33-25(15-22-17-32-24-10-5-4-9-23(22)24)29(39)35(18-21-8-6-12-31-16-21)20-28(38)36-14-7-11-26(36)30(34)40/h4-6,8-10,12,16-17,25-26,32H,2-3,7,11,13-15,18-20H2,1H3,(H,33,37)/t25-,26+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nvxgxpmknktpgn-izznhllzsa-n.1
title: (6S,14aR)-6-((1H-indol-3-yl)methyl)-2-butyl-8-(pyridin-3-ylmethyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C30H36N6O4/c1-2-3-13-34-19-27(37)33-25(15-22-17-32-24-10-5-4-9-23(22)24)29(39)35(18-21-8-6-12-31-16-21)20-28(38)36-14-7-11-26(36)30(34)40/h4-6,8-10,12,16-17,25-26,32H,2-3,7,11,13-15,18-20H2,1H3,(H,33,37)/t25-,26+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C30H36N6O4/c1-2-3-13-34-19-27(37)33-25(15-22-17-32-24-10-5-4-9-23(22)24)29(39)35(18-21-8-6-12-31-16-21)20-28(38)36-14-7-11-26(36)30(34)40/h4-6,8-10,12,16-17,25-26,32H,2-3,7,11,13-15,18-20H2,1H3,(H,33,37)/t25-,26+/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/jnygpfmrswxvce-izznhllzsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C30H31N5O4/c1-2-14-33-20-28(37)35-15-8-13-26(35)30(39)34(18-21-9-4-3-5-10-21)19-27(36)32-25(29(33)38)16-22-17-31-24-12-7-6-11-23(22)24/h1,3-7,9-12,17,25-26,31H,8,13-16,18-20H2,(H,32,36)/t25-,26+/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 = tRet = 13.9 min (96%).
DOI: 10.14272/jnygpfmrswxvce-izznhllzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H31N5O4/c1-2-14-33-20-28(37)35-15-8-13-26(35)30(39)34(18-21-9-4-3-5-10-21)19-27(36)32-25(29(33)38)16-22-17-31-24-12-7-6-11-23(22)24/h1,3-7,9-12,17,25-26,31H,8,13-16,18-20H2,(H,32,36)/t25-,26+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.3 (Cq, CON), 170.6 (Cq, CON), 170.2 (Cq, CON), 167.0 (Cq, CON), 138.3 (Cq, Car), 137.1 (Cq, Car), 129.6 (+, 2 × N1ph-CH), 128.9 (Cq, trp-Car), 128.7 (+, 2 × N1ph-CH), 128.4 (+, N1ph-CH), 124.9 (+, trp-CarH), 122.1 (+, trpCarH), 119.7 (+, trp-CarH), 119.5 (+, trp-CarH), 112.2 (+, trp-CarH), 111.9 (Cq, trp-Car), 80.0 (Cq, N1ay-CCH), 73.4 (+, N1ay-CH), 64.4 (+, pro-CαH), 53.0 (–, COCH2N), 52.0 (–, COCH2N), 51.5 (+, trp-CαH), 48.6 (–, N1ph-CH2), 46.5 (–, pro-CδH2), 38.0 (–, N1ay-CH2), 27.7 (–, trp-CH2), 27.6 (–, pro-CβH2), 25.9 (–, pro-CγH2).
DOI: 10.14272/jnygpfmrswxvce-izznhllzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H31N5O4/c1-2-14-33-20-28(37)35-15-8-13-26(35)30(39)34(18-21-9-4-3-5-10-21)19-27(36)32-25(29(33)38)16-22-17-31-24-12-7-6-11-23(22)24/h1,3-7,9-12,17,25-26,31H,8,13-16,18-20H2,(H,32,36)/t25-,26+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 9.08 (s, 1H, trp-NH), 7.63 (d, J = 7.9 Hz, 1H, trp-CH), 7.38–7.23 (m, 4H, 4 × N1ph-CH), 7.16–6.99 (m, 5H, 4 × trp-CH, N1ph-CH), 6.48 (d, J = 10.2 Hz, 1H, trp-NαH), 5.06 (q, J = 8.0 Hz, 1H, trp-CαH), 4.97 (d, J = 17.6 Hz, 1H, N1ay-C1HH), 4.87 (d, J = 15.2 Hz, 1H, COCHHN), 4.47 (t, J = 9.2 Hz, 1H, pro-CαH), 4.02 (d, J = 17.9 Hz, 1H, N1ph-CHH), 3.90 (d, J = 17.7 Hz, 1H, N1ph-CHH), 3.87 (d, J = 15.3 Hz 1H, COCHHN), 3.75 (d, J = 18.8 Hz, 1H, COCHHN), 3.65 (dd, J = 17.6, 2.6 Hz, 1H, N1ay-C1HH), 3.43 (t, J = 8.9 Hz, 1H, pro-CδHH), 3.32–3.20 (m, 3H, pro-CδHH, trp-CHH, COCHHN), 2.83 (dd, J = 14.6, 7.6 Hz, 1H, trp-CHH), 2.49 (s, 1H, N1ay-CH), 2.38–2.29 (m, 1H, pro-CβHH), 2.09–2.03 (m, 1H, pro-CγHH), 1.90–1.83 (m, 2H, pro-CβHH, pro-CγHH).
DOI: 10.14272/jnygpfmrswxvce-izznhllzsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H31N5O4/c1-2-14-33-20-28(37)35-15-8-13-26(35)30(39)34(18-21-9-4-3-5-10-21)19-27(36)32-25(29(33)38)16-22-17-31-24-12-7-6-11-23(22)24/h1,3-7,9-12,17,25-26,31H,8,13-16,18-20H2,(H,32,36)/t25-,26+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/jnygpfmrswxvce-izznhllzsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H31N5O4/c1-2-14-33-20-28(37)35-15-8-13-26(35)30(39)34(18-21-9-4-3-5-10-21)19-27(36)32-25(29(33)38)16-22-17-31-24-12-7-6-11-23(22)24/h1,3-7,9-12,17,25-26,31H,8,13-16,18-20H2,(H,32,36)/t25-,26+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jnygpfmrswxvce-izznhllzsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H31N5O4/c1-2-14-33-20-28(37)35-15-8-13-26(35)30(39)34(18-21-9-4-3-5-10-21)19-27(36)32-25(29(33)38)16-22-17-31-24-12-7-6-11-23(22)24/h1,3-7,9-12,17,25-26,31H,8,13-16,18-20H2,(H,32,36)/t25-,26+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 526 [M+H]+, 548 [M+Na]+, 564 [M+K]+.
DOI: 10.14272/jnygpfmrswxvce-izznhllzsa-n.1
title: (6S,14aR)-6-((1H-indol-3-yl)methyl)-2-benzyl-8-(prop-2-yn-1-yl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C30H31N5O4/c1-2-14-33-20-28(37)35-15-8-13-26(35)30(39)34(18-21-9-4-3-5-10-21)19-27(36)32-25(29(33)38)16-22-17-31-24-12-7-6-11-23(22)24/h1,3-7,9-12,17,25-26,31H,8,13-16,18-20H2,(H,32,36)/t25-,26+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C30H31N5O4/c1-2-14-33-20-28(37)35-15-8-13-26(35)30(39)34(18-21-9-4-3-5-10-21)19-27(36)32-25(29(33)38)16-22-17-31-24-12-7-6-11-23(22)24/h1,3-7,9-12,17,25-26,31H,8,13-16,18-20H2,(H,32,36)/t25-,26+/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ppqckzrcyjqjhr-xzoqpegzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H35N5O4/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/h4,6-7,9-10,16,22-23,28H,2-3,5,8,11-15,17-18H2,1H3,(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 = 9.08 (s, 1H,trp-NarH), 7.61 (d, J = 7.9 Hz, 1H, trp-CarH), 7.35 (d, J = 8.2 Hz, 1H, trp-CarH), 7.12–7.05 (m, 2H, 2 × trp-CarH), 7.04–6.99 (m, 1H, trp-CarH), 6.56 (d, J = 10.1 Hz, 1H, trp-NαH), 5.67–5.55 (m, 1H, N1al-CH), 5.10–5.01 (m, 2H, N1al-C3HH, trp-CαH), 4.95 (d, J = 17.3 Hz, 1H, N1al-C3HH), 4.37 (t, J = 9.3 Hz, 1H, pro-CαH), 4.24 (d, J = 15.5 Hz, 1H, N1al-C1HH), 4.06–3.97 (m, 1H, N3me-C1HH), 3.84 (d, J = 17.9 Hz, 1H, COCHHN), 3.76 (d, J = 17.9 Hz, 1H, COCHHN), 3.68 (d, J = 18.7 Hz, 1H, COCHHN), 3.43–3.37 (m, 1H, pro-CδHH), 3.31 (dd, J = 14.5, 6.2 Hz, 1H, trp-CβHH), 3.27–3.17 (m, 2H, pro-CδHH, COCHHN), 3.04–2.93 (m, 2H, trp-CβHH, N1al-C1HH), 2.79–2.73 (m, 1H, N3me-C1HH), 2.32–2.22 (m, 1H, pro-CβHH), 2.10–2.01 (m, 1H, pro-CγHH), 1.90–1.79 (m, 2H, pro-CβHH, pro-CγHH), 1.50–1.40 (m, 2H, N3me-C2H2), 1.31–1.24 (m, 2H, N3me-C3H2), 0.90 (t, J = 7.4 Hz, 3H, N3me-CH3).
DOI: 10.14272/ppqckzrcyjqjhr-xzoqpegzsa-n.1
title: (6S,14aR)-6-((1H-indol-3-yl)methyl)-2-allyl-8-butyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C27H35N5O4/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/h4,6-7,9-10,16,22-23,28H,2-3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C27H35N5O4/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/h4,6-7,9-10,16,22-23,28H,2-3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,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/ppqckzrcyjqjhr-xzoqpegzsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C27H35N5O4/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/h4,6-7,9-10,16,22-23,28H,2-3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 494 [M+H]+, 516 [M+Na]+, 532 [M+K]+.
DOI: 10.14272/ppqckzrcyjqjhr-xzoqpegzsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C27H35N5O4/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/h4,6-7,9-10,16,22-23,28H,2-3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ppqckzrcyjqjhr-xzoqpegzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H35N5O4/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/h4,6-7,9-10,16,22-23,28H,2-3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, acetonitrile, ppm): δ = 173.0 (Cq, CON), 170.6 (Cq, CON), 170.5 (Cq, CON), 167.0 (Cq, CON), 137.1 (Cq, trp-Car), 133.4 (+, N1al-CH), 129.2 (Cq, trp-Car), 124.9 (+, trp-CarH), 122.1 (+, trp-CarH), 119.6 (+, trp-CarH), 119.4 (+, trp-CarH), 117.9 (–, N1al-C3H2), 112.2 (Cq, trp-Car), 112.1 (+, trp-CarH), 64.3 (+, pro-CαH), 52.2 (–, N1al-C1H2), 51.9 (+, trp-CαH), 51.3 (–, COCH2N), 50.0 (–, COCH2N), 49.5 (–, N3me-C1H2), 46.4 (–, pro-CγH2), 30.3 (–, N3me-C2H2), 27.7 (–, pro-CβH2), 27.6 (–, trp-CβH2), 26.0 (–, pro-CγH2), 20.8 (–, N3me-C3H2), 14.2 (+, N3me-CH3).
DOI: 10.14272/ppqckzrcyjqjhr-xzoqpegzsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C27H35N5O4/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/h4,6-7,9-10,16,22-23,28H,2-3,5,8,11-15,17-18H2,1H3,(H,29,33)/t22-,23+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ppqckzrcyjqjhr-xzoqpegzsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C27H35N5O4/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/h4,6-7,9-10,16,22-23,28H,2-3,5,8,11-15,17-18H2,1H3,(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 = 12.3 min (88%).
DOI: 10.25646/9085
title: Tagesdaten-CSV aus dem DIVI-Intensivregister

description: Die Tagesdaten-CSV entspricht einem Auszug der Daten des DIVI-Intensivregisters. Die Datei enthält eine Aggregation der aktuellsten Meldungen pro Landkreis. Es werden die aktuell gemeldeten Anzahlen der COVID-19 Intensivfälle sowie die gemeldeten intensivmedizinischen Behandlungskapazitäten angezeigt. Die Tagesdaten-CSV liefert dabei ausschließlich einen Blick auf die Daten gemäß dem Stand des betrachteten Tages. Die Daten sind im situationsbedingten Kontext aufbereitet, damit sind verschiedene Tagesdaten-CSVs u.U. nicht direkt miteinander vergleichbar. Die aktuellsten Meldungen werden im gewählten Betrachtungszeitfenster über alle Meldebereiche und Standorte aufsummiert. Weitere Informationen sind zu finden unter https://www.intensivregister.de/#/faq
DOI: 10.14272/umuqneuuruitiq-izznhllzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H41N5O5/c1-40-16-8-14-33-19-27(36)32-25(17-21-18-31-24-12-6-5-11-23(21)24)29(38)35(22-9-3-2-4-10-22)20-28(37)34-15-7-13-26(34)30(33)39/h5-6,11-12,18,22,25-26,31H,2-4,7-10,13-17,19-20H2,1H3,(H,32,36)/t25-,26+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, acetonitrile, ppm) δ = 173.1 (Cq, CON), 171.1 (Cq, CON), 170.4 (Cq, CON), 167.1 (Cq, CON), 137.1 (Cq, trp-Car), 129.1 (Cq, trp-Car), 124.8 (+, trp-CarH), 122.1 (+, trp‑CarH), 119.6 (+, trp-CarH), 119.5 (+, trp-CarH), 112.3 (+, trp-CarH), 112.1 (Cq, trp-Car), 70.8 (–, N3mo-C3H2), 64.8 (+, pro-CαH), 58.6 (+, N3mo-CH3), 55.6 (+, Nch-CH), 52.5 (+, trp-CαH), 52.3 (–, COCH2N), 48.1 (–, N3mo-C1H2), 46.3 (–, pro-CδH2), 45.9 (–, COCH2N), 31.3 (–, Nch-CH2CH), 30.6 (–, Nch-CH2CH), 28.0 (–, trp-CβH2), 27.6 (–, pro-CβH2), 26.7 (–, N3mo‑C2H2), 26.4 (–, 3C, 3 × Nch-CH2), 26.0 (–, pro-CγH2).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.14272/umuqneuuruitiq-izznhllzsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H41N5O5/c1-40-16-8-14-33-19-27(36)32-25(17-21-18-31-24-12-6-5-11-23(21)24)29(38)35(22-9-3-2-4-10-22)20-28(37)34-15-7-13-26(34)30(33)39/h5-6,11-12,18,22,25-26,31H,2-4,7-10,13-17,19-20H2,1H3,(H,32,36)/t25-,26+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/umuqneuuruitiq-izznhllzsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H41N5O5/c1-40-16-8-14-33-19-27(36)32-25(17-21-18-31-24-12-6-5-11-23(21)24)29(38)35(22-9-3-2-4-10-22)20-28(37)34-15-7-13-26(34)30(33)39/h5-6,11-12,18,22,25-26,31H,2-4,7-10,13-17,19-20H2,1H3,(H,32,36)/t25-,26+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/umuqneuuruitiq-izznhllzsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H41N5O5/c1-40-16-8-14-33-19-27(36)32-25(17-21-18-31-24-12-6-5-11-23(21)24)29(38)35(22-9-3-2-4-10-22)20-28(37)34-15-7-13-26(34)30(33)39/h5-6,11-12,18,22,25-26,31H,2-4,7-10,13-17,19-20H2,1H3,(H,32,36)/t25-,26+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 552 [M+H]+, 574 [M+Na]+, 590 [M+K]+.
DOI: 10.14272/umuqneuuruitiq-izznhllzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H41N5O5/c1-40-16-8-14-33-19-27(36)32-25(17-21-18-31-24-12-6-5-11-23(21)24)29(38)35(22-9-3-2-4-10-22)20-28(37)34-15-7-13-26(34)30(33)39/h5-6,11-12,18,22,25-26,31H,2-4,7-10,13-17,19-20H2,1H3,(H,32,36)/t25-,26+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz acetonitrile-d3, ppm): δ = 9.04 (s, 1H, trp-NarH), 7.60 (d, J = 7.9 Hz, 1H, trp-CarH), 7.34 (d, J = 8.1 Hz, 1H, trp-CarH), 7.11–6.98 (m, 3H, 3 × trp-CarH), 6.66 (d, J = 10.1 Hz, 1H, trp-NαH), 5.10–4.94 (m, 1H, trp-CαH), 4.39–4.21 (m, 2H, pro-CαH, Nch-CH), 3.80 (d, J = 18.2 Hz, 1H, COCHHN), 3.73–3.65 (m, 2H, COCHHN, COCHHN), 3.55–3.49 (m, 1H, N3mo-C1HH), 3.49–3.42 (m, 1H, pro‑CδHH), 3.37–3.31 (m, 2H, trp-CβHH, COCHHN), 3.30–3.25 (m, 2H, N3mo-C3H2), 3.24 (s, 3H, N3mo-CH3), 3.21–3.15 (m, 1H, pro-CδHH), 3.03–2.95 (m, 1H, trp-CβHH), 2.61–2.54 (m, 1H, N3mo-C1HH), 2.27–2.17 (m, 1H, pro-CβHH), 2.08–1.99 (m, 1H, pro-CγHH), 1.91–1.81 (m, 3H, pro-CβHH, pro-CγHH, Nch-CHHCH), 1.78–1.71 (m, 2H, 2 × Nch-CHH), 1.64–1.51 (m, 4H, Nch-CHH, Nch-CHHCH, N3mo-C2H2), 1.36–1.26 (m, 3H, 2 × Nch-CHH, Nch-CHHCH), 1.22–1.13 (m, 1H, Nch-CHHCH), 1.10–1.00 (m, 1H, Nch-CHH). The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.14272/umuqneuuruitiq-izznhllzsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C30H41N5O5/c1-40-16-8-14-33-19-27(36)32-25(17-21-18-31-24-12-6-5-11-23(21)24)29(38)35(22-9-3-2-4-10-22)20-28(37)34-15-7-13-26(34)30(33)39/h5-6,11-12,18,22,25-26,31H,2-4,7-10,13-17,19-20H2,1H3,(H,32,36)/t25-,26+/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 = 12.6 min (85%).
DOI: 10.14272/umuqneuuruitiq-izznhllzsa-n.1
title: (6S,14aR)-6-((1H-indol-3-yl)methyl)-8-cyclohexyl-2-(3-methoxypropyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C30H41N5O5/c1-40-16-8-14-33-19-27(36)32-25(17-21-18-31-24-12-6-5-11-23(21)24)29(38)35(22-9-3-2-4-10-22)20-28(37)34-15-7-13-26(34)30(33)39/h5-6,11-12,18,22,25-26,31H,2-4,7-10,13-17,19-20H2,1H3,(H,32,36)/t25-,26+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C30H41N5O5/c1-40-16-8-14-33-19-27(36)32-25(17-21-18-31-24-12-6-5-11-23(21)24)29(38)35(22-9-3-2-4-10-22)20-28(37)34-15-7-13-26(34)30(33)39/h5-6,11-12,18,22,25-26,31H,2-4,7-10,13-17,19-20H2,1H3,(H,32,36)/t25-,26+/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)