cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/pnpgspzdqihkgr-raineqlasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H32N4O5/c1-3-14(2)19-23(32)27-11-7-10-18(27)22(31)25-17(13-28)21(30)24-16(20(29)26-19)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,28H,3,7,10-13H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)/t14?,16-,17-,18+,19-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, dimethyl sulfoxide-d6, ppm): δ = 7.88–7.79 (m, 1H, ser-NαH), 7.46–7.39 (m, 2H, ile-NαH, phe-NαH), 7.33–7.16 (m, 5H, 5 × phe-CH), 4.97 (bs, 1H, ser-OH), 4.74 (d, J = 7.7 Hz, 1H, pro‑CαH), 4.42–4.34 (m, 1H, phe‑CαH), 4.13–4.06 (m, 1H, ile‑CαH), 3.91–3.84 (m, 1H, ser-CαH), 3.63–3.59 (m, 2H, ser-CH2), 3.41–3.32 (m, 2H, pro-CδH2), 2.92–2.82 (m, 2H, phe-CH2), 2.20–2.12 (m, 1H, pro-CβHH), 2.10–2.05 (m, 1H, pro-CβHH), 1.82–1.75 (m, 2H, ile-CH, pro‑CγHH), 1.61–1.54 (m, 1H, pro‑CγHH), 1.54–1.46 (m, 1H, ile-CHH), 1.23–1.13 (m, 1H, ile-CHH), 0.89–0.79 (m, 6H, 2 × ile-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of the additional isomer “(2)” are represented in about half the amount of the prominent isomer: 1H NMR (500 MHz, dimethyl sulfoxide-d6, ppm): δ = 7.88–7.79 (m, ile(2)-NαH), 7.57 (d, J = 9.1 Hz, phe(2)-NαH), 7.33–7.16 (m, 5 × phe(2)-CH, ser(2)-NαH), 4.97 (bs, 1H, ser(2)-OH), 4.79 (d, J = 7.4 Hz, pro(2)‑CαH), 4.33–4.15 (m, ile(2)‑CαH, phe(2)‑CαH, ser(2)-CαH), 3.63–3.59 (m, ser(2)-CH2), 3.53–3.44 (m, pro(2)-CδH2), 3.17 (dd, J = 13.6, 8.6 Hz, phe(2)-CHH), 3.04 (dd, J = 13.6, 8.6 Hz, phe(2)-CHH), 2.24–2.12 (m, ile(2)-CHH), 2.10–1.96 (m, ile(2)-CH, pro(2)-CβHH), 1.93–1.75 (m, pro(2)-CβHH, pro(2)‑CγH2), 1.73–1.64 (m, ile(2)-CHH), 0.89–0.79 (m, 2 × ile(2)-CH3).
DOI: 10.14272/pnpgspzdqihkgr-raineqlasa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C23H32N4O5/c1-3-14(2)19-23(32)27-11-7-10-18(27)22(31)25-17(13-28)21(30)24-16(20(29)26-19)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,28H,3,7,10-13H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)/t14?,16-,17-,18+,19-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/pnpgspzdqihkgr-raineqlasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H32N4O5/c1-3-14(2)19-23(32)27-11-7-10-18(27)22(31)25-17(13-28)21(30)24-16(20(29)26-19)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,28H,3,7,10-13H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)/t14?,16-,17-,18+,19-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, dimethyl sulfoxide, ppm): δ = 172.9 (Cq, CON), 172.6 (Cq, CON), 171.3 (Cq, CON), 168.4 (Cq, CON), 137.5 (Cq, phe-Car), 128.9 (+, 2 × phe-CH), 128.2 (+, 2 × phe-CH), 126.4 (+, phe-CH), 59.9 (+, ile-CαH), 59.8 (+, ser-CαH), 59.0 (–, ser-CH2), 58.3 (+, pro-CαH), 56.6 (+, phe-CαH), 47.4 (–, pro-CδH2), 37.6 (–, phe-CH2), 34.6 (+, ile-CH), 32.0 (–, pro-CβH2), 25.2 (–, ile-CH2), 20.1 (–, pro-CγH2), 15.6 (+, ile-CH3), 9.60 (+, ile-CH3). The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of the additional isomer “(2)” are represented in about half the amount of the prominent isomer: 13C NMR (125 MHz, dimethyl sulfoxide, ppm): δ = 173.2 (Cq, (2)-CON), 172.9 (Cq, (2)-CON), 172.4 (Cq, (2)-CON), 171.0 (Cq, (2)-CON), 137.4 (Cq, phe(2)-Car), 129.0 (+, 2 × phe(2)-CH), 128.2 (+, 2 × phe(2)-CH), 126.5 (+, phe(2)-CH), 59.4 (–, ser(2)-CH2), 58.1 (+, ile(2)-CαH), 57.2 (+, pro(2)-CαH), 56.4 (+, ser(2)-CαH), 56.3 (+, phe(2)-CαH), 46.0 (–, pro(2)-CδH2), 35.0 (–, phe(2)-CH2), 33.8 (+, ile(2)-CH), 32.0 (–, pro(2)-CβH2), 24.7 (–, ile(2)-CH2), 24.3 (–, pro(2)-CγH2), 15.3 (+, ile(2)-CH3), 10.4 (+, ile(2)-CH3).
DOI: 10.14272/pnpgspzdqihkgr-raineqlasa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C23H32N4O5/c1-3-14(2)19-23(32)27-11-7-10-18(27)22(31)25-17(13-28)21(30)24-16(20(29)26-19)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,28H,3,7,10-13H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)/t14?,16-,17-,18+,19-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/pnpgspzdqihkgr-raineqlasa-n.1
title: (3S,6S,9S,14aR)-6-benzyl-9-(sec-butyl)-3-(hydroxymethyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C23H32N4O5/c1-3-14(2)19-23(32)27-11-7-10-18(27)22(31)25-17(13-28)21(30)24-16(20(29)26-19)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,28H,3,7,10-13H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)/t14?,16-,17-,18+,19-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C23H32N4O5/c1-3-14(2)19-23(32)27-11-7-10-18(27)22(31)25-17(13-28)21(30)24-16(20(29)26-19)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,28H,3,7,10-13H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)/t14?,16-,17-,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/pnpgspzdqihkgr-raineqlasa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C23H32N4O5/c1-3-14(2)19-23(32)27-11-7-10-18(27)22(31)25-17(13-28)21(30)24-16(20(29)26-19)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,28H,3,7,10-13H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)/t14?,16-,17-,18+,19-/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 = 10.3 min (98%).
DOI: 10.14272/adbkqpblwugkcn-skkqbhqssa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H38N4O4/c1-5-17(4)22-25(33)27-19(15-18-10-7-6-8-11-18)23(31)28-20(14-16(2)3)26(34)30-13-9-12-21(30)24(32)29-22/h6-8,10-11,16-17,19-22H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)/t17?,19-,20-,21+,22-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6, ppm): δ = 7.78 (d, J = 6.1 Hz, 1H, ile-NαH), 7.46 (d, J = 10.6 Hz, 1H, phe-NαH), 7.39 (d, J = 8.3 Hz, 1H, leu-NαH), 7.30–7.23 (m, 2H, 2 × phe-CH), 7.23–7.13 (m, 3H, 3 × phe-CH), 4.61 (d, J = 7.9 Hz, 1H, pro‑CαH), 4.48–4.41 (m, 1H, leu-CαH), 4.36 (td, J = 11.0, 4.8 Hz, 1H, phe‑CαH), 3.53 (dd, J = 8.9, 5.9 Hz, 1H, ile-CαH), 3.36–3.30 (m, 2H, pro-CδH2), 2.92 (dd, J = 13.9, 4.8 Hz, 1H, phe-CHH), 2.77 (dd, J = 13.9, 11.1 Hz, 1H, phe-CHH), 2.25–2.12 (m, 1H, pro-CβHH), 2.11–2.03 (m, 1H, pro-CβHH), 1.81–1.75 (m, 1H, pro‑CγHH), 1.68–1.53 (m, 5H, ile-CH, ile-CHH, leu-CH, leu-CHH, pro‑CγHH), 1.47–1.38 (m, 1H, leu-CHH), 1.14–1.07 (m, 1H, ile-CHH), 0.97 (d, J = 6.4 Hz, 3H, ile-CH3), 0.88–0.81 (m, 3H, leu-CH3), 0.71 (dd, J = 15.9, 7.1 Hz, 3H, ile-CH3), 0.32 (d, J = 6.5 Hz, 3H, leu-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of additional isomers, whereby isomer “(2)” is represented in a similar amount and isomer “(3)” represents a minor conformation: 1H NMR (500 MHz, DMSO-d6, ppm): δ = 8.05 (d, J = 9.8 Hz, ile(2)-NαH), 7.91 (d, J = 8.8 Hz, phe(3)-NαH), 7.62 (d, J = 10.3 Hz, leu(3)-NαH), 7.60 (d, J = 10.5 Hz, phe(2)-NαH), 7.33 (d, J = 11.0 Hz, leu(2)-NαH), 7.31–7.23 (m, 2 × phe(2)-CH, 2 × phe(3)-CH), 7.22–7.13 (m, 3 × phe(2)-CH, 3 × phe(3)-CH), 6.90 (d, J = 10.2 Hz, ile(3)-NαH), 4.81 (d, J = 7.4 Hz, pro(3)‑CαH), 4.74 (q, J = 8.0 Hz, leu(3)-CαH), 4.48–4.41 (m, leu(2)-CαH), 4.30 (dt, J = 11.4, 5.9 Hz, pro(2)‑CαH), 4.17 (td, J = 1.0, 2.9 Hz, phe(2)‑CαH), 4.13–4.07 (m, phe(3)‑CαH), 3.87 (t, J = 11.0 Hz, ile(3)-CαH), 3.82 (t, J = 10.0 Hz, ile(2)-CαH), 3.43 (dd, J = 13.9, 2.7 Hz, phe(2)-CHH), 3.39–3.29 (m, pro(2)-CδH2, pro(3)-CδH2), 3.09–3.04 (m, phe(3)-CH2), 2.60 (dd, J = 13.8, 11.5 Hz, phe(2)-CHH), 2.25–2.12 (m, pro(3)-CβHH), 2.11–2.03 (m, pro(2)-CβHH, pro(3)-CβHH), 1.81–1.75 (m, leu(2)-CHH, pro(2)-CβHH, pro(2)‑CγH2, pro(3)‑CγH2), 1.69–1.60 (m, leu(2)-CH, leu(3)-CH, ile(2)-CH, ile(3)-CH, leu(3)-CH2), 1.59–1.53 (m, ile(3)-CH2), 1.47–1.38 (m, leu(2)-CHH), 1.34–1.27 (m, ile(2)-CH2), 0.97 (d, J = 6.4 Hz, leu(2)-CH3), 0.94 (d, J = 6.1 Hz, ile(3)-CH3), 0.89–0.80 (m, 2 × ile(2)-CH3, ile(3)-CH3, leu(3)-CH3), 0.74–0.68 (m, leu(2)-CH3), 0.62 (d, J = 6.6 Hz, leu(3)-CH3).
DOI: 10.14272/adbkqpblwugkcn-skkqbhqssa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C26H38N4O4/c1-5-17(4)22-25(33)27-19(15-18-10-7-6-8-11-18)23(31)28-20(14-16(2)3)26(34)30-13-9-12-21(30)24(32)29-22/h6-8,10-11,16-17,19-22H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)/t17?,19-,20-,21+,22-/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/adbkqpblwugkcn-skkqbhqssa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C26H38N4O4/c1-5-17(4)22-25(33)27-19(15-18-10-7-6-8-11-18)23(31)28-20(14-16(2)3)26(34)30-13-9-12-21(30)24(32)29-22/h6-8,10-11,16-17,19-22H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)/t17?,19-,20-,21+,22-/m0/s1

description: dataset for high-performance liquid chromatography (HPLC) Analytical HPLC (5–95% acetonitrile in water with 0.1% TFA in 30 min, detection at 218 nm): tRet = 12.5 min (&gt;99%)
DOI: 10.14272/adbkqpblwugkcn-skkqbhqssa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C26H38N4O4/c1-5-17(4)22-25(33)27-19(15-18-10-7-6-8-11-18)23(31)28-20(14-16(2)3)26(34)30-13-9-12-21(30)24(32)29-22/h6-8,10-11,16-17,19-22H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)/t17?,19-,20-,21+,22-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/adbkqpblwugkcn-skkqbhqssa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H38N4O4/c1-5-17(4)22-25(33)27-19(15-18-10-7-6-8-11-18)23(31)28-20(14-16(2)3)26(34)30-13-9-12-21(30)24(32)29-22/h6-8,10-11,16-17,19-22H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)/t17?,19-,20-,21+,22-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, DMSO, ppm): δ = 172.4 (Cq, CONH), 171.4 (Cq, CONH), 170.1 (Cq, CONH), 169.6 (Cq, CONH), 137.5 (Cq, phe-Car), 128.8 (+, 2 × phe-CH), 128.1 (+, 2 × phe-CH), 126.4 (+, phe-CH), 62.6 (+, ile-CαH), 58.5 (+, pro-CαH), 58.3 (+, phe-CαH), 53.7 (+, leu-CαH), 47.7 (–, pro-CδH2), 40.1 (–, leu-CH2), 37.1 (–, phe-CH2), 34.5 (+, ile-CH), 32.5 (–, pro-CβH2), 25.9 (–, ile-CH2), 24.3 (+, leu-CH), 22.8 (+, ile-CH3), 21.2 (+, leu-CH3), 20.2 (–, pro-CγH2), 15.6 (+, leu-CH3), 10.9 (+, ile-CH3). The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of additional isomers, whereby isomer “(2)” is represented in a similar amount and isomer “(3)” represents a minor conformation: 13C NMR (125 MHz, DMSO, ppm): δ = 172.9 (Cq, (3)-CON), 172.4 (Cq, (2)-CON), 172.3 (Cq, (2)-CON), 172.2 (Cq, (2)-CON), 172.1 (Cq, (3)-CON), 171.4 (Cq, (3)-CON), 169.6 (Cq, (2)-CON), 169.6 (Cq, (3)-CON), 138.7 (Cq, phe(2)-Car), 137.4 (Cq, phe(3)-Car), 129.0 (+, 2 × phe(3)-CH), 128.9 (+, 2 × phe(2)-CH), 1128.3 (+, 2 × phe(2)-CH), 128.2 (+, 2 × phe(3)-CH), 126.5 (+, phe(3)-CH), 126.2 (+, phe(2)-CH), 60.5 (+, ile(3)-CαH), 58.2 (+, phe(2)-CαH), 57.8 (+, leu(2)-CαH), 57.3 (+, pro(3)-CαH), 56.1 (+, phe(3)-CαH), 55.3 (+, pro(2)-CαH), 51.4 (+, ile(2)-CαH), 49.4 (+, leu(3)-CαH), 48.0 (–, pro(2)-CδH2), 47.9 (–, pro(3)-CδH2), 38.4 (–, leu(3)-CH2), 37.5 (–, leu(2)-CH2), 36.1 (–, phe(2)-CH2), 34.9 (–, phe(3)-CH2), 33.6 (+, ile(2)-CH, ile(3)-CH), 32.5 (–, pro(3)-CβH2), 32.2 (–, pro(2)-CβH2), 25.9 (–, ile(3)-CH2), 24.6 (+, leu(3)-CH), 24.4 (–, ile(2)-CH2), 24.0 (+, leu(2)-CH), 22.7 (+, leu(2)-CH3), 22.2 (+, ile(3)-CH3), 21.0 (+, ile(2)-CH3, leu(3)-CH3), 20.2 (–, pro(2)-CγH2, pro(3)-CγH2), 14.9, (+, leu(2)-CH3, leu(3)-CH3), 10.6 (+, ile(2)-CH3), 10.0 (+,ile(3)-CH3).
DOI: 10.14272/adbkqpblwugkcn-skkqbhqssa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C26H38N4O4/c1-5-17(4)22-25(33)27-19(15-18-10-7-6-8-11-18)23(31)28-20(14-16(2)3)26(34)30-13-9-12-21(30)24(32)29-22/h6-8,10-11,16-17,19-22H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)/t17?,19-,20-,21+,22-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/adbkqpblwugkcn-skkqbhqssa-n.1
title: (3S,6S,9S,14aR)-6-benzyl-3-(sec-butyl)-9-isobutyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C26H38N4O4/c1-5-17(4)22-25(33)27-19(15-18-10-7-6-8-11-18)23(31)28-20(14-16(2)3)26(34)30-13-9-12-21(30)24(32)29-22/h6-8,10-11,16-17,19-22H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)/t17?,19-,20-,21+,22-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H38N4O4/c1-5-17(4)22-25(33)27-19(15-18-10-7-6-8-11-18)23(31)28-20(14-16(2)3)26(34)30-13-9-12-21(30)24(32)29-22/h6-8,10-11,16-17,19-22H,5,9,12-15H2,1-4H3,(H,27,33)(H,28,31)(H,29,32)/t17?,19-,20-,21+,22-/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: 10.5291/ill-data.4-02-609
title: Magnetic fluctuations and spin resonance peak in superconducting Nickelates
DOI: 10.14272/drtjvmibtatamg-mygltjdjsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C26H38N4O4/c1-16(2)13-19-23(31)27-20(15-18-9-6-5-7-10-18)24(32)29-21(14-17(3)4)26(34)30-12-8-11-22(30)25(33)28-19/h5-7,9-10,16-17,19-22H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21-,22+/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 (&gt;99%).
DOI: 10.14272/drtjvmibtatamg-mygltjdjsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H38N4O4/c1-16(2)13-19-23(31)27-20(15-18-9-6-5-7-10-18)24(32)29-21(14-17(3)4)26(34)30-12-8-11-22(30)25(33)28-19/h5-7,9-10,16-17,19-22H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6, ppm): δ = 7.57 (d, J = 10.3 Hz, 1H, leu-NαH), 7.46 (d, J = 10.6 Hz, 1H, phe-NαH), 7.40 (d, J = 8.2 Hz, 1H, leu-NαH), 7.31–7.23 (m, 2H, 2 × phe-CH), 7.23–7.13 (m, 3H, 3 × phe-CH), 4.59 (d, J = 7.8 Hz, 1H, pro‑CαH), 4.34–4.25 (m, 1H, phe‑CαH), 4.23–4.15 (m, 1H, leu-CαH), 3.79–3.71 (m, 1H, leu-CαH), 3.39–3.29 (m, 2H, pro-CδH2), 2.91 (dd, J = 13.9, 5.1 Hz, 1H, phe-CHH), 2.78 (dd, J = 13.9, 10.8 Hz, 1H, phe-CHH), 2.20–2.13 (m, 1H, pro-CβHH), 2.11–2.02 (m, 1H, pro-CβHH), 1.86–1.73 (m, 2H, pro‑CγHH, leu-CH), 1.69–1.34 (m, 6H, leu-CH, 2 × leu-CH2, pro‑CγHH), 0.97 (d, J = 6.4 Hz, 3H, leu-CH3), 0.88–0.77 (m, 9H, 3 ×leu-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of additional isomers, whereby isomer “(2)” is represented in a similar amount and isomer “(3)” represents a minor conformation: 1H NMR (500 MHz, DMSO-d6, ppm): δ = 8.10 (d, J = 9.8 Hz, phe(2)-NαH), 7.87–7.78 (m, phe(3)-NαH), 7.63 (d, J = 10.0 Hz, leu(3)-NαH), 7.40 (d, J = 8.2 Hz, leu(2)-NαH), 7.31–7.14 (m, leu(2)-NαH, 5 × phe(2)-CH, 5 × phe(3)-CH), 6.92 (d, J = 10.1 Hz, leu(3)-NαH), 4.77 (d, J = 7.4 Hz,pro(3)‑CαH), 4.72 (q, J = 8.9 Hz, leu(3)‑CαH), 4.46–4.40 (m, leu(2)‑CαH), 4.39 (d, J = 8.7 Hz, pro(2)‑CαH), 4.36–4.25 (m, leu(2)‑CαH, leu(3)‑CαH), 4.25–4.16 (m, phe(2)‑CαH), 4.15–4.10 (m, phe(3)‑CαH), 3.57–3.48 (m, pro(3)-CδH2), 3.43 (dd, J = 13.9, 2.7 Hz, phe(2)-CHH), 3.41–3.28 (m, pro(2)-CδH2), 3.07–3.02 (m, phe(3)-CH2), 2.66–2.58 (m, phe(2)-CHH), 2.24–2.11 (m, pro(3)-CβH2), 2.10–2.00 (m, pro(2)-CβHH), 1.86–1.71 (m, pro(2)-CβHH, pro(2)‑CγH2, pro(3)‑CγH2), 1.68–1.34 (m, 2 × leu(2)-CH, 2 × leu(3)-CH, leu(2)-CH2, leu(3)-CH2), 1.27–1.22 (m, leu(3)-CH2), 1.19 (dt, J = 13.3, 6.7 Hz, leu(2)-CHH), 1.08 (dt, J = 13.7, 6.9 Hz, leu(2)-CHH), 0.95–0.80 (m, leu(2)-CH3, 3 ×leu(3)-CH3), 0.79 (d, J = 6.2 Hz, leu(2)-CH3), 0.71 (d, J = 6.5 Hz, leu(3)-CH3), 0.67 (d, J = 6.6 Hz, leu(2)-CH3), 0.58 (d, J = 6.6 Hz, leu(2)-CH3).
DOI: 10.14272/drtjvmibtatamg-mygltjdjsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C26H38N4O4/c1-16(2)13-19-23(31)27-20(15-18-9-6-5-7-10-18)24(32)29-21(14-17(3)4)26(34)30-12-8-11-22(30)25(33)28-19/h5-7,9-10,16-17,19-22H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/drtjvmibtatamg-mygltjdjsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H38N4O4/c1-16(2)13-19-23(31)27-20(15-18-9-6-5-7-10-18)24(32)29-21(14-17(3)4)26(34)30-12-8-11-22(30)25(33)28-19/h5-7,9-10,16-17,19-22H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, DMSO, ppm): δ = 173.3 (Cq, CONH), 172.8 (Cq, CONH), 172.0 (Cq, CONH), 169.6 (Cq, CONH), 137.5 (Cq, phe-Car), 128.8 (+, 2 × phe-CH), 128.1 (+, 2 × phe-CH), 126.4 (+, phe-CH), 58.5 (+, pro-CαH), 57.9 (+, leu-CαH), 56.3 (+, leu-CαH), 56.0 (+, phe-CαH), 47.6 (–, pro-CδH2), 38.8 (–, leu-CH2), 37.4 (–, leu-CH2), 37.2 (–, phe-CH2), 32.2 (–, pro-CβH2), 24.4 (+, leu-CH), 24.1 (+, leu-CH), 22.9 (+, leu-CH3), 22.5 (+, leu-CH3), 22.3 (+, leu-CH3), 22.0 (+, leu-CH3), 20.9 (–, pro-CγH2).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of additional isomers, whereby isomer “(2)” is represented in a similar amount and isomer “(3)” represents a minor conformation: 13C NMR (125 MHz, DMSO, ppm): δ = 172.9 (Cq, (3)-CON), 172.8 (Cq, (2)-CON), 172.1 (Cq, (3)-CON), 171.9 (Cq, (3)-CON), 171.7 (Cq, (2)-CON), 171.3 (Cq, (3)-CON), 170.2 (Cq, (2)-CON), 169.9 (Cq, (2)-CON), 138.8 (Cq, phe(2)-Car), 137.5 (Cq, phe(3)-Car), 128.9 (+, 2 × phe(3)-CH), 128.8 (+, 2 × phe(2)-CH), 124.1 (+, 2 × phe(2)-CH), 128.2 (+, 2 × phe(3)-CH), 126.5 (+, phe(3)-CH), 126.3 (+, phe(2)-CH), 58.4 (+, phe(2)-CαH), 58.0 (+, phe(3)-CαH), 57.9 (+, pro(2)-CαH), 57.2 (+, pro(3)-CαH), 55.4 (+, leu(2)-CαH), 53.7 (+, leu(2)-CαH, leu(3)-CαH), 49.4 (+, leu(3)-CαH), 48.0 (–, pro(2)-CδH2), 45.7 (–, pro(3)-CδH2), 39.6 (–, leu(3)-CH2), 38.1 (–, leu(3)-CH2), 38.4 (–, leu(3)-CH2), 37.4 (–, leu(2)-CH2), 36.3 (–, phe(2)-CH2), 35.9 (–, phe(3)-CH2), 32.1 (–, pro(3)-CβH2), 32.0 (–, pro(2)-CβH2), 24.5 (+, leu(3)-CH), 24.4 (+, leu(2)-CH), 24.3 (+, leu(2)-CH), 23.8 (+, leu(3)-CH), 22.9 (+, leu(3)-CH3), 22.8 (+, leu(2)-CH3, leu(3)-CH3), 22.3 (+, leu(2)-CH3), 22.1 (+, leu(2)-CH3, leu(3)-CH3), 21.2 (+, leu(2)-CH3, leu(3)-CH3), 20.1 (–, pro(2)-CγH2, pro(3)-CγH2).
DOI: 10.14272/drtjvmibtatamg-mygltjdjsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C26H38N4O4/c1-16(2)13-19-23(31)27-20(15-18-9-6-5-7-10-18)24(32)29-21(14-17(3)4)26(34)30-12-8-11-22(30)25(33)28-19/h5-7,9-10,16-17,19-22H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/drtjvmibtatamg-mygltjdjsa-n.1
title: (3S,6S,9S,14aR)-6-benzyl-3,9-diisobutyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C26H38N4O4/c1-16(2)13-19-23(31)27-20(15-18-9-6-5-7-10-18)24(32)29-21(14-17(3)4)26(34)30-12-8-11-22(30)25(33)28-19/h5-7,9-10,16-17,19-22H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H38N4O4/c1-16(2)13-19-23(31)27-20(15-18-9-6-5-7-10-18)24(32)29-21(14-17(3)4)26(34)30-12-8-11-22(30)25(33)28-19/h5-7,9-10,16-17,19-22H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21-,22+/m0/s1). The datasets from the following experiments are available: mass spectrometry (MS) high-performance liquid chromatography (HPLC) 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/drtjvmibtatamg-mygltjdjsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C26H38N4O4/c1-16(2)13-19-23(31)27-20(15-18-9-6-5-7-10-18)24(32)29-21(14-17(3)4)26(34)30-12-8-11-22(30)25(33)28-19/h5-7,9-10,16-17,19-22H,8,11-15H2,1-4H3,(H,27,31)(H,28,33)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 471 [M+H]+, 493 [M+Na]+, 509 [M+K]+.
DOI: 10.5291/ill-data.4-06-16
title: Low-lying magnetic excitation of cyclic molecular magnet {Cr8Y8}
DOI: 10.14272/ifqfxrjtejffpn-fdfhnconsa-n.1
title: (3S,6S,14aR)-6-benzyl-3-butyl-8-isobutyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C26H38N4O4/c1-4-5-12-20-24(32)28-21(15-19-10-7-6-8-11-19)26(34)29(16-18(2)3)17-23(31)30-14-9-13-22(30)25(33)27-20/h6-8,10-11,18,20-22H,4-5,9,12-17H2,1-3H3,(H,27,33)(H,28,32)/t20-,21-,22+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H38N4O4/c1-4-5-12-20-24(32)28-21(15-19-10-7-6-8-11-19)26(34)29(16-18(2)3)17-23(31)30-14-9-13-22(30)25(33)27-20/h6-8,10-11,18,20-22H,4-5,9,12-17H2,1-3H3,(H,27,33)(H,28,32)/t20-,21-,22+/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)
DOI: 10.5291/ill-data.5-14-279
title: Doping evolution of the Anti-Ferrodistotrtive transition in doped SrTiO3
DOI: 10.14272/ifqfxrjtejffpn-fdfhnconsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-20-24(32)28-21(15-19-10-7-6-8-11-19)26(34)29(16-18(2)3)17-23(31)30-14-9-13-22(30)25(33)27-20/h6-8,10-11,18,20-22H,4-5,9,12-17H2,1-3H3,(H,27,33)(H,28,32)/t20-,21-,22+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ifqfxrjtejffpn-fdfhnconsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-20-24(32)28-21(15-19-10-7-6-8-11-19)26(34)29(16-18(2)3)17-23(31)30-14-9-13-22(30)25(33)27-20/h6-8,10-11,18,20-22H,4-5,9,12-17H2,1-3H3,(H,27,33)(H,28,32)/t20-,21-,22+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 7.37–7.07 (m, 5H, 5 × phe-CH), 6.87 (d, J = 10.5 Hz, 1H, phe-NαH), 5.70 (d, J = 7.6 Hz, 1H, nle-NαH), 5.05 (td, J = 10.6, 4.7 Hz, 1H, phe‑CαH), 4.21 (dd, J = 10.8, 8.0 Hz, 1H, pro‑CαH), 3.99 (d, J = 17.9 Hz, 1H, pro-CδHH), 3.96–3.89 (m, 1H, COCHHN), 3.74 (d, J = 17.9 Hz, 1H, pro-CδHH), 3.55–3.43 (m, 1H, nle-CαH), 3.37 (dd, J = 10.2, 7.8 Hz, 1H, N1ip-C1HH), 3.28–3.13 (m, 2H, phe-CHH, N1ip-C1HH), 2.88–2.71 (m, 1H, phe-CHH), 2.49 (dd, J = 13.4, 6.7 Hz, 1H, COCHHN), 2.27–2.17 (m, 1H, pro‑CβHH), 2.08–1.99 (m, 1H, pro-CγHH), 1.91–1.70 (m, 3H, pro-CβHH, pro‑CγHH, N1ip-C2H), 1.35–1.05 (m, 6H, 3 × nle-CH2), 0.92–0.89 (m, 3H, nle-CH3), 0.84–0.79 (m, 6H, 2 × N1ip-CH3). The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.14272/ifqfxrjtejffpn-fdfhnconsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-20-24(32)28-21(15-19-10-7-6-8-11-19)26(34)29(16-18(2)3)17-23(31)30-14-9-13-22(30)25(33)27-20/h6-8,10-11,18,20-22H,4-5,9,12-17H2,1-3H3,(H,27,33)(H,28,32)/t20-,21-,22+/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 = 14.1 min (&gt;99%).