cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/vbduasdyccgkqx-hzfuhodcsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C32H39N5O4/c1-2-3-9-16-36-21-29(38)34-26(19-23-20-33-25-14-8-7-13-24(23)25)30(39)35-27(18-22-11-5-4-6-12-22)31(40)37-17-10-15-28(37)32(36)41/h4-8,11-14,20,26-28,33H,2-3,9-10,15-19,21H2,1H3,(H,34,38)(H,35,39)/t26-,27-,28+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.7 (Cq, CON), 171.9 (Cq, CON), 169.8 (Cq, CON), 169.2 (Cq, CON), 137.4 (Cq, phe-Car), 137.2 (Cq, trp-Car), 130.3 (+, 2 × phe-CH), 129.4 (+, 2 × phe-CH), 128.7 (Cq, trp-Car), 128.1 (+, phe-CH), 126.6 (+, trp-CH), 122.6 (+, trp-CH), 120.2 (+, trp-CH), 119.2 (+, trp-CH), 112.5 (+, trp-CH), 107.3 (Cq, trp-Car), 57.9 (+, pro-CαH), 54.5 (+, trp-CαH), 54.2 (+, phe-CαH), 50.0 (–, pro-CδH2), 49.5 (–, N4m-COCH2N), 48.1 (–, N4m-C1H2), 38.5 (–, phe-CH2), 29.8 (–, pro-CβH2), 29.3 (–, N4m-C3H2), 29.0 (–, pro-CγH2), 27.6 (–, trp-CH2), 25.0 (–, N4m-C2H2), 23.1 (–, N4m-C4H2), 14.3 (+, N4m-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 one third the amount of the dominant isomer: 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.8 (Cq, (2)-CON), 169.1 (Cq, (2)-CON), 168.9 (Cq, (2)-CON), 167.7 (Cq, (2)-CON), 137.3 (Cq, phe(2)-Car), 135.1 (Cq, trp(2)-Car), 131.1 (Cq, trp(2)-Car), 130.6 (+, 2 × phe(2)-CH), 129.8 (+, 2 × phe(2)-CH), 127.9 (+, phe(2)-CH), 124.8 (+, trp(2)-CH), 122.2 (+, trp(2)-CH), 119.7 (+, trp(2)-CH), 118.9 (+, trp(2)-CH), 112.3 (+, trp(2)-CH), 111.3 (Cq, trp(2)-Car), 57.4 (+, pro(2)-CαH), 55.0 (+, phe(2)-CαH), 53.8 (+, trp(2)-CαH), 50.2 (–, (2)-COCH2N), 49.6 (–, pro(2)-CδH2), 48.3 (–, N4m(237.8 (–, phe(2)-CH2), 29.7 (–, pro(2)-CβH2), 29.2 (–, N4m(2)-C3H2), 28.1 (–, pro(2)-CγH2), 27.5 (–, trp(2)-CH2), 25.5 (–, N4m(2)-C2H2), 22.9 (–, N4m(2)-C4H2), 14.2 (+, N4m(2)-CH3).
DOI: 10.14272/vbduasdyccgkqx-hzfuhodcsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C32H39N5O4/c1-2-3-9-16-36-21-29(38)34-26(19-23-20-33-25-14-8-7-13-24(23)25)30(39)35-27(18-22-11-5-4-6-12-22)31(40)37-17-10-15-28(37)32(36)41/h4-8,11-14,20,26-28,33H,2-3,9-10,15-19,21H2,1H3,(H,34,38)(H,35,39)/t26-,27-,28+/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 = 11.0 min (&gt;99%).
DOI: 10.14272/vbduasdyccgkqx-hzfuhodcsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C32H39N5O4/c1-2-3-9-16-36-21-29(38)34-26(19-23-20-33-25-14-8-7-13-24(23)25)30(39)35-27(18-22-11-5-4-6-12-22)31(40)37-17-10-15-28(37)32(36)41/h4-8,11-14,20,26-28,33H,2-3,9-10,15-19,21H2,1H3,(H,34,38)(H,35,39)/t26-,27-,28+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/vbduasdyccgkqx-hzfuhodcsa-n.1
title: (6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-9-benzyl-2-pentyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C32H39N5O4/c1-2-3-9-16-36-21-29(38)34-26(19-23-20-33-25-14-8-7-13-24(23)25)30(39)35-27(18-22-11-5-4-6-12-22)31(40)37-17-10-15-28(37)32(36)41/h4-8,11-14,20,26-28,33H,2-3,9-10,15-19,21H2,1H3,(H,34,38)(H,35,39)/t26-,27-,28+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C32H39N5O4/c1-2-3-9-16-36-21-29(38)34-26(19-23-20-33-25-14-8-7-13-24(23)25)30(39)35-27(18-22-11-5-4-6-12-22)31(40)37-17-10-15-28(37)32(36)41/h4-8,11-14,20,26-28,33H,2-3,9-10,15-19,21H2,1H3,(H,34,38)(H,35,39)/t26-,27-,28+/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/lhnyjwcuqpwkra-kkuqbaqosa-n.1
title: (6S,9S,14aR)-6,9-dibenzyl-2-pentyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C30H38N4O4/c1-2-3-10-17-33-21-27(35)31-24(19-22-12-6-4-7-13-22)28(36)32-25(20-23-14-8-5-9-15-23)29(37)34-18-11-16-26(34)30(33)38/h4-9,12-15,24-26H,2-3,10-11,16-21H2,1H3,(H,31,35)(H,32,36)/t24-,25-,26+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C30H38N4O4/c1-2-3-10-17-33-21-27(35)31-24(19-22-12-6-4-7-13-22)28(36)32-25(20-23-14-8-5-9-15-23)29(37)34-18-11-16-26(34)30(33)38/h4-9,12-15,24-26H,2-3,10-11,16-21H2,1H3,(H,31,35)(H,32,36)/t24-,25-,26+/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/lhnyjwcuqpwkra-kkuqbaqosa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C30H38N4O4/c1-2-3-10-17-33-21-27(35)31-24(19-22-12-6-4-7-13-22)28(36)32-25(20-23-14-8-5-9-15-23)29(37)34-18-11-16-26(34)30(33)38/h4-9,12-15,24-26H,2-3,10-11,16-21H2,1H3,(H,31,35)(H,32,36)/t24-,25-,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 = 13.0 min (&gt;99%).
DOI: 10.14272/lhnyjwcuqpwkra-kkuqbaqosa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H38N4O4/c1-2-3-10-17-33-21-27(35)31-24(19-22-12-6-4-7-13-22)28(36)32-25(20-23-14-8-5-9-15-23)29(37)34-18-11-16-26(34)30(33)38/h4-9,12-15,24-26H,2-3,10-11,16-21H2,1H3,(H,31,35)(H,32,36)/t24-,25-,26+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 519 [M+H]+, 542 [M+Na]+, 557 [M+K]+.
DOI: 10.14272/lhnyjwcuqpwkra-kkuqbaqosa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H38N4O4/c1-2-3-10-17-33-21-27(35)31-24(19-22-12-6-4-7-13-22)28(36)32-25(20-23-14-8-5-9-15-23)29(37)34-18-11-16-26(34)30(33)38/h4-9,12-15,24-26H,2-3,10-11,16-21H2,1H3,(H,31,35)(H,32,36)/t24-,25-,26+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lhnyjwcuqpwkra-kkuqbaqosa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H38N4O4/c1-2-3-10-17-33-21-27(35)31-24(19-22-12-6-4-7-13-22)28(36)32-25(20-23-14-8-5-9-15-23)29(37)34-18-11-16-26(34)30(33)38/h4-9,12-15,24-26H,2-3,10-11,16-21H2,1H3,(H,31,35)(H,32,36)/t24-,25-,26+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lhnyjwcuqpwkra-kkuqbaqosa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H38N4O4/c1-2-3-10-17-33-21-27(35)31-24(19-22-12-6-4-7-13-22)28(36)32-25(20-23-14-8-5-9-15-23)29(37)34-18-11-16-26(34)30(33)38/h4-9,12-15,24-26H,2-3,10-11,16-21H2,1H3,(H,31,35)(H,32,36)/t24-,25-,26+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.0 (Cq, CON), 172.8 (Cq, CON), 168.2 (Cq, 2 × CON), 139.6 (Cq, phe-Car), 137.7 (Cq, phe-Car), 130.8 (+, 2 × phe-CH), 130.7 (+, 2 × phe-CH), 129.6 (+, 2 × phe-CH), 128.8 (+, 2 × phe-CH), 127.9 (+, phe-CH), 127.0 (+, phe-CH), 65.3 (+, pro-CαH), 57.2 (+, phe-CαH), 51.8 (+, phe-CαH), 50.2 (–, 2C, N4m-COCH2N, N4m-C1H2), 47.3 (–, pro-CδH2), 38.2 (–, phe-CH2), 38.1 (–, phe-CH2), 29.8 (–, N4m-C2H2), 27.1 (–, N4m-C3H2), 26.7 (–, pro-CβH2), 23.1 (–, N4m-C4H2), 23.0 (–, pro-CγH2), 14.3 (+, N4m-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.14272/lhnyjwcuqpwkra-kkuqbaqosa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H38N4O4/c1-2-3-10-17-33-21-27(35)31-24(19-22-12-6-4-7-13-22)28(36)32-25(20-23-14-8-5-9-15-23)29(37)34-18-11-16-26(34)30(33)38/h4-9,12-15,24-26H,2-3,10-11,16-21H2,1H3,(H,31,35)(H,32,36)/t24-,25-,26+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 8.65–8.48 (m, 1H, phe-NαH), 7.92–7.81 (m, 1H, phe-NαH), 7.63–7.29 (m, 10H, 10 × phe-CH), 5.00–4.86 (m, 1H, phe-CαH), 4.83–4.69 (m, 1H, pro-CαH), 4.19–4.09 (m, 1H, phe-CαH), 4.02–3.92 (m, 1H, N4m-COCHHN), 3.91–3.81 (m, 1H, N4m-C1HH), 3.79–3.68 (m, 3H, pro-CδH2, N4m-COCHHN), 3.39–3.31 (m, 1H, phe-CHH), 3.26–3.16 (m, 1H, phe-CHH), 2.95–2.89 (m, 2H, phe-CH2), 2.87–2.67 (m, 1H, N4m-C1HH), 2.35–2.21 (m, 1H, pro-CβHH), 2.10–2.00 (m, 2H, pro-CβHH, pro-CγHH), 1.77–1.61 (m, 2H, N4m-C2H2), 1.56–1.45 (m, 3H, pro-CγHH, N4m-C4H2), 1.46–1.38 (m, 2H, N4m-C3H2), 1.11 (t, J = 7.2 Hz, 3H, N4m-CH3). The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.5291/ill-data.1-02-340
title: An Assessment of a Novel Heat Treatment for Autogenous Welds in Fusion Reactor Components
DOI: 10.14272/cddirvmovznusi-iljwhoddsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C27H40N4O4/c1-4-6-10-15-30-18-23(32)28-21(17-20-12-8-7-9-13-20)25(33)29-24(19(3)5-2)27(35)31-16-11-14-22(31)26(30)34/h7-9,12-13,19,21-22,24H,4-6,10-11,14-18H2,1-3H3,(H,28,32)(H,29,33)/t19?,21-,22+,24-/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 = 12.7 min (&gt;99%).
DOI: 10.14272/cddirvmovznusi-iljwhoddsa-n.1
title: (6S,9S,14aR)-6-benzyl-9-(sec-butyl)-2-pentyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C27H40N4O4/c1-4-6-10-15-30-18-23(32)28-21(17-20-12-8-7-9-13-20)25(33)29-24(19(3)5-2)27(35)31-16-11-14-22(31)26(30)34/h7-9,12-13,19,21-22,24H,4-6,10-11,14-18H2,1-3H3,(H,28,32)(H,29,33)/t19?,21-,22+,24-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C27H40N4O4/c1-4-6-10-15-30-18-23(32)28-21(17-20-12-8-7-9-13-20)25(33)29-24(19(3)5-2)27(35)31-16-11-14-22(31)26(30)34/h7-9,12-13,19,21-22,24H,4-6,10-11,14-18H2,1-3H3,(H,28,32)(H,29,33)/t19?,21-,22+,24-/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) high-performance liquid chromatography (HPLC) mass spectrometry (MS) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.5291/ill-data.1-02-341
title: Residual stress state and Evolution during fatigue crack propagation Additively Manufactured 316L austenitic stainless steels
DOI: 10.14272/cddirvmovznusi-iljwhoddsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C27H40N4O4/c1-4-6-10-15-30-18-23(32)28-21(17-20-12-8-7-9-13-20)25(33)29-24(19(3)5-2)27(35)31-16-11-14-22(31)26(30)34/h7-9,12-13,19,21-22,24H,4-6,10-11,14-18H2,1-3H3,(H,28,32)(H,29,33)/t19?,21-,22+,24-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 485 [M+H]+, 507 [M+Na]+, 523 [M+K]+.
DOI: 10.14272/cddirvmovznusi-iljwhoddsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H40N4O4/c1-4-6-10-15-30-18-23(32)28-21(17-20-12-8-7-9-13-20)25(33)29-24(19(3)5-2)27(35)31-16-11-14-22(31)26(30)34/h7-9,12-13,19,21-22,24H,4-6,10-11,14-18H2,1-3H3,(H,28,32)(H,29,33)/t19?,21-,22+,24-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 7.32–7.20 (m, 5H, 5 × phe-CH), 6.76–6.66 (m, 1H, ile-NαH), 6.35 (d, J = 9.2 Hz, 1H, phe-NαH), 5.09 (dd, J = 7.5, 3.6 Hz, 1H, pro-CαH), 4.51–4.48 (m, 1H, phe-CαH), 4.46–4.40 (m, 1H, N4m-C1HH), 4.10–4.03 (m, 1H, ile-CαH), 3.91 (d, J = 15.6 Hz, 1H, COCHHN), 3.55–3.48 (m, 1H, pro-CδHH), 3.43–3.35 (m, 2H, pro-CδHH, COCHHN), 3.30–3.15 (m, 2H, N4m-C1HH, phe-CHH), 2.85–2.74 (m, 1H, phe-CHH), 2.32–2.22 (m, 1H, pro-CβHH), 2.03–1.97 (m, 2H, pro-CβHH, pro-CγHH), 1.83–1.77 (m, 1H, ile-CH), 1.50–1.42 (m, 1H, pro-CγHH), 1.33–1.16 (m, 7H, ile-CHH, N4m-C2H2, N4m-C3H2, N4m-C4H2), 0.93–0.88 (m, 10H, ile-CHH, 2 × ile-CH3, N4m-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, acetonitrile-d3, ppm): δ = 7.37–7.17 (m, 5 × phe(2)-CH, 5 × phe(3)-CH), 6.50–6.40 (m, phe(2)-NαH, phe(3)-NαH), 6.26 (d, J = 10.2 Hz, ile(2)-NαH), 5.87 (d, J = 10.8 Hz, ile(3)-NαH), 5.03–4.91 (m, pro(3)-CαH), 4.59–4.52 (m, phe(2)-CαH), 4.51–4.45 (m, phe(3)-CαH), 4.26 (t, J = 10.5 Hz, ile(2)-CαH), 3.86–3.56 (m, pro(2)-CαH, pro(2)-CδHH, pro(3)-CδH2, (2)-COCH2N, (3)-COCH2N), 3.55–3.48 (m, pro(2)-CδHH), 3.46–3.35 (m, ile(3)-CαH, N4m(2)-C1HH, N4m(3)-C1HH), 3.08–2.99 (m, phe(2)-CHH, phe(3)-CHH), 2.97–2.89 (m, phe(2)-CHH, phe(3)-CHH), 2.37–2.22 (m, pro(3)-CβHH), 2.18–1.97 (m, pro(2)-CβH2, pro(3)-CβHH, pro(2)-CγHH), 1.91–1.77 (m, ile(2)-CH, ile(3)-CH, pro(2)-CγHH, pro(3)-CγH2, N4m(2)-C4HH), 1.72–1.58 (m, N4m(2)-C2HH, N4m(2)-C4HH), 1.56–1.14 (m, ile(2)-CH2, ile(3)-CH2, N4m(2)-C2HH, N4m(3)-C2H2, N4m(2)-C3H2, N4m(3)-C3H2, N4m(3)-C4H2), 1.05–0.78 (m, 2 × ile(2)-CH3, 2 × ile(3)-CH3, N4m(2)-CH3, N4m(3)-CH3).
DOI: 10.14272/cddirvmovznusi-iljwhoddsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C27H40N4O4/c1-4-6-10-15-30-18-23(32)28-21(17-20-12-8-7-9-13-20)25(33)29-24(19(3)5-2)27(35)31-16-11-14-22(31)26(30)34/h7-9,12-13,19,21-22,24H,4-6,10-11,14-18H2,1-3H3,(H,28,32)(H,29,33)/t19?,21-,22+,24-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/cddirvmovznusi-iljwhoddsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C27H40N4O4/c1-4-6-10-15-30-18-23(32)28-21(17-20-12-8-7-9-13-20)25(33)29-24(19(3)5-2)27(35)31-16-11-14-22(31)26(30)34/h7-9,12-13,19,21-22,24H,4-6,10-11,14-18H2,1-3H3,(H,28,32)(H,29,33)/t19?,21-,22+,24-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.5291/ill-data.1-02-342
title: Reveal residual stress-mechanical performance interaction of laser-welded Eurofer97 via in-situ neutron diffraction
DOI: 10.14272/cddirvmovznusi-iljwhoddsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H40N4O4/c1-4-6-10-15-30-18-23(32)28-21(17-20-12-8-7-9-13-20)25(33)29-24(19(3)5-2)27(35)31-16-11-14-22(31)26(30)34/h7-9,12-13,19,21-22,24H,4-6,10-11,14-18H2,1-3H3,(H,28,32)(H,29,33)/t19?,21-,22+,24-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 174.8 (Cq, CON), 174.4 (Cq, CON), 172.3 (Cq, CON), 169.7 (Cq, CON), 138.6 (Cq, phe-Car), 130.0 (+, 2 × phe-CH), 128.9 (+, 2 × phe-CH), 127.0 (+, phe-CH), 62.4 (+, ile-CαH), 58.7 (+, phe-CαH), 55.3 (+, pro-CαH), 53.7 (–, COCH2N), 51.5 (–, N4m-C1H2), 48.7 (–, pro-CδH2), 37.5 (–, phe-CH2), 35.3 (+, ile-CH), 32.0 (–, pro-CβH2), 29.8 (–, N4m-C2H2), 26.9 (–, N4m-C3H2), 25.8 (–, pro-CγH2), 23.2 (–, ile-CH2), 23.0 (–, N4m-C4H2), 15.8 (+, ile-CH3), 14.2 (+, N4m-CH3), 10.4 (+, 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, acetonitrile, ppm): δ = 179.5 (Cq, (3)-CON), 174.4 (Cq, (2)-CON), 172.9 (Cq, (3)-CON), 172.3 (Cq, 2 × (2)-CON), 169.9 (Cq, (2)-CON), 168.0 (Cq, (3)-CON), 167.8 (Cq, (3)-CON), 139.6 (Cq, phe(2)-Car), 137.9 (Cq, phe(3)-Car), 130.7 (+, 2 × phe(2)-CH), 130.0 (+, 2 × phe(3)-CH), 129.4 (+, 2 × phe(2)-CH, 2 × phe(3)-CH), 127.7 (+, phe(3)-CH), 127.5 (+, phe(2)-CH), 65.0 (+, phe(3)-CαH), 59.8 (+, ile(3)-CαH), 59.7 (+, pro(2)-CαH, ile(2)-CαH), 58.1 (+, pro(3)-CαH), 57.6 (+, phe(2)-CαH), 50.5 (–, (2)-COCH2N, (3)-COCH2N), 47.8 (–, pro(2)-CδH2), 46.8 (–, pro(3)-CδH2), 38.3 (–, N4m(2)-C1H2, N4m(3)-C1H2), 37.9 (–, phe(3)-CH2), 37.5 (–, phe(2)-CH2), 35.4 (+, ile(3)-CH), 35.3 (+, ile(2)-CH), 32.0 (–, pro(3)-CβH2), 30.7 (–, N4m(2)-C2H2), 29.3 (–, N4m(3)-C2H2), 28.1 (–, pro(2)-CβH2), 26.1 (–, pro(3)-CγH2), 25.7 (–, pro(2)-CγH2), 23.1 (–, ile(2)-CH2, ile(3)-CH2), 21.3 (–, N4m(2)-C4H2, N4m(3)-C4H2), 16.8 (+, ile(3)-CH3), 15.5 (+, ile(2)-CH3), 14.2 (+, N4m(2)-CH3), 12.3 (+, N4m(3)-CH3), 11.5 (+, ile(3)-CH3), 10.7 (+, ile(2)-CH3).
DOI: 10.5291/ill-data.1-02-286
title: Exploring the role of plasticity in high-cycle fatigue using stroboscopic neutron diffraction.
DOI: 10.5291/ill-data.1-04-214
title: Ion Adsorption on Planar Graphene Electrochemical Double Layer Capacitor Electrodes
DOI: 10.5291/ill-data.1-04-220
title: Elucidating the growth of solid-liquid electrolyte interphases on NASICON-type ceramics
DOI: 10.14272/rlrturxxzjrtdg-ccdwmcetsa-n.1
title: (3S,6S,14aR)-6,8-dibenzyl-3-butyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C29H36N4O4/c1-2-3-15-23-27(35)31-24(18-21-11-6-4-7-12-21)29(37)32(19-22-13-8-5-9-14-22)20-26(34)33-17-10-16-25(33)28(36)30-23/h4-9,11-14,23-25H,2-3,10,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24-,25+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C29H36N4O4/c1-2-3-15-23-27(35)31-24(18-21-11-6-4-7-12-21)29(37)32(19-22-13-8-5-9-14-22)20-26(34)33-17-10-16-25(33)28(36)30-23/h4-9,11-14,23-25H,2-3,10,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24-,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) 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: 10.5291/ill-data.1-04-236
title: Structure of Ionic Liquids at the Electrode/Solution Interfaces
DOI: 10.14272/rlrturxxzjrtdg-ccdwmcetsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H36N4O4/c1-2-3-15-23-27(35)31-24(18-21-11-6-4-7-12-21)29(37)32(19-22-13-8-5-9-14-22)20-26(34)33-17-10-16-25(33)28(36)30-23/h4-9,11-14,23-25H,2-3,10,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24-,25+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 174.5 (Cq, CON), 171.5 (Cq, CON), 170.8 (Cq, CON), 170.0 (Cq, CON), 139.2 (Cq, Car), 138.8 (Cq, Car), 130.9 (+, 2 × CarH), 129.4 (+, 2 × CarH), 128.7 (+, 2× CarH), 128.6 (+, CarH), 128.0 (+, 2× CarH), 127.0 (+, CarH), 63.7 (+, pro-CαH), 58.9 (+, nle-CαH), 52.6 (–,COCH2N), 51.7 (+, phe-CαH), 49.3 (–, N1ph-CH2), 46.5 (–, pro-CδH2), 38.4 (–, phe-CH2), 34.6 (–, nle-CβH2), 28.9 (–, nle-CγH2), 27.7 (–, pro-CβH2), 26.1 (–, pro-CγH2), 22.9 (–, nle-CδH2), 14.0 (+, nle-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.14272/rlrturxxzjrtdg-ccdwmcetsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H36N4O4/c1-2-3-15-23-27(35)31-24(18-21-11-6-4-7-12-21)29(37)32(19-22-13-8-5-9-14-22)20-26(34)33-17-10-16-25(33)28(36)30-23/h4-9,11-14,23-25H,2-3,10,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24-,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/rlrturxxzjrtdg-ccdwmcetsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C29H36N4O4/c1-2-3-15-23-27(35)31-24(18-21-11-6-4-7-12-21)29(37)32(19-22-13-8-5-9-14-22)20-26(34)33-17-10-16-25(33)28(36)30-23/h4-9,11-14,23-25H,2-3,10,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24-,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 = 15.3 min (&gt;99%).
DOI: 10.14272/rlrturxxzjrtdg-ccdwmcetsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C29H36N4O4/c1-2-3-15-23-27(35)31-24(18-21-11-6-4-7-12-21)29(37)32(19-22-13-8-5-9-14-22)20-26(34)33-17-10-16-25(33)28(36)30-23/h4-9,11-14,23-25H,2-3,10,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24-,25+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rlrturxxzjrtdg-ccdwmcetsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H36N4O4/c1-2-3-15-23-27(35)31-24(18-21-11-6-4-7-12-21)29(37)32(19-22-13-8-5-9-14-22)20-26(34)33-17-10-16-25(33)28(36)30-23/h4-9,11-14,23-25H,2-3,10,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24-,25+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 7.39–7.13 (m, 10H, 5 × phe-CH, 5 × N1ph-CH), 6.89 (dd, J = 10.7, 4.2 Hz, 1H, phe-NαH), 5.64 (d, J = 6.8 Hz, 1H, nle-NαH), 5.49 (dd, J = 15.4, 4.2 Hz, 1H, COCHHN), 5.16 (tt, J = 10.1, 4.7 Hz, 1H, phe-CαH), 4.28–4.17 (m, 1H, pro-CαH), 3.99 (dd, J = 18.0, 4.3 Hz, 1H, N1ph-CHH), 3.82 (dd, J = 15.6, 4.4 Hz, 1H, COCHHN), 3.65 (dd, J = 17.9, 4.4 Hz, 1H, N1ph-CHH), 3.56–3.46 (m, 1H, nle-CαH), 3.32–3.17 (m, 3H, phe-CHH, pro-CδH2), 2.91–2.79 (m, 1H, phe-CHH), 2.28–2.19 (m, 1H, pro-CβHH), 2.07–1.97 (m, 1H, pro-CγHH), 1.84–1.72 (m, 2H, pro-CβHH, pro-CγHH), 1.40–1.26 (m, 1H, nle-CγHH), 1.23–1.14 (m, 2H, nle-CγHH, nle-CδHH), 1.14–1.02 (m, 2H, nle-CβH2), 1.00–0.93 (m, 1H, nle-CδHH), 0.86–0.79 (m, 3H, nle-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.14272/rlrturxxzjrtdg-ccdwmcetsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C29H36N4O4/c1-2-3-15-23-27(35)31-24(18-21-11-6-4-7-12-21)29(37)32(19-22-13-8-5-9-14-22)20-26(34)33-17-10-16-25(33)28(36)30-23/h4-9,11-14,23-25H,2-3,10,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24-,25+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.5291/ill-data.1-05-97
title: Macropore-matrix flow exchange experiments
DOI: 10.5291/ill-data.1-05-105
title: Mapping localized hydrogen by in-situ neutron imaging
DOI: 10.14272/pnpgspzdqihkgr-raineqlasa-n/chmo0000470
title: mass spectrometry (MS) ()
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 mass spectrometry (MS) MS (m/z, MALDI-TOF): 445 [M+H]+, 467 [M+Na]+, 483 [M+K]+.