cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ifqfxrjtejffpn-fdfhnconsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
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--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ifqfxrjtejffpn-fdfhnconsa-n/chmo0000470
title: mass spectrometry (MS) ()
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 mass spectrometry (MS) MS (m/z, MALDI-TOF): 471 [M+H]+, 493 [M+Na]+, 509 [M+K]+.
DOI: 10.14272/ifqfxrjtejffpn-fdfhnconsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (500 MHz, acetonitrile, ppm): δ = 174.5 (Cq, CO), 171.2 (Cq, CO), 170.7 (Cq, CO), 170.3 (Cq, CO), 139.3 (Cq, phe-Car), 130.8 (+, 2 × phe-CH), 128.6 (+, 2 × phe-CH), 126.9 (+, phe-CH), 63.7 (+, pro-CαH), 58.8 (+, nle-CαH), 57.0 (–, COCH2N), 51.7 (+, phe-CαH), 50.2 (–, pro-CδH2), 46.5 (–, N1ip-C1H2), 38.5 (–, phe-CH2), 34.5 (–, nle-CβH2), 28.9 (–, nle-CγH2), 27.6 (+, N1ip-C2H), 26.1 (–, pro-CβH2), 22.9 (–, pro-CγH2), 22.7 (–, nle-CδH2), 20.5 (+, N1ip-CH3), 20.2 (+, N1ip-CH3), 14.0 (+, nle-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.14272/wxsnwouzjpinrh-rnbkdoaqsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H39N5O4/c1-4-6-11-21-25(34)31-22(15-18-16-29-20-12-8-7-10-19(18)20)26(35)32-24(17(3)5-2)28(37)33-14-9-13-23(33)27(36)30-21/h7-8,10,12,16-17,21-24,29H,4-6,9,11,13-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21+,22+,23-,24+/m1/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 510 [M+H]+, 532 [M+Na]+, 548 [M+K]+.
DOI: 10.14272/wxsnwouzjpinrh-rnbkdoaqsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H39N5O4/c1-4-6-11-21-25(34)31-22(15-18-16-29-20-12-8-7-10-19(18)20)26(35)32-24(17(3)5-2)28(37)33-14-9-13-23(33)27(36)30-21/h7-8,10,12,16-17,21-24,29H,4-6,9,11,13-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21+,22+,23-,24+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, chloroform-d1, ppm): δ = 8.03 (s, 1H, trp-NH), 7.60 (d, J = 7.9 Hz, 1H, trp-CH), 7.43 (d, J = 7.9 Hz, 1H, ile-NαH), 7.35 (d, J = 8.2 Hz, 1H, trp-CH), 7.15–7.09 (m, 3H, 2 × trp-CH, nle-NαH), 7.04 (s, 1H, trp-CH), 6.46–6.41 (m, 1H, trp-NαH), 4.76 (dd, J = 7.9, 1.9 Hz, 1H, pro-CαH), 4.54 (t, J = 10.6 Hz, 1H, ile-CαH), 4.20–4.12 (m, 1H, nle-CαH), 4.05–3.98 (m, 1H, trp-CαH), 3.94–3.86 (m, 1H, pro-CδHH), 3.82 (dd, J = 14.8, 9.7 Hz, 1H, trp-CHH), 3.59 (dd, J = 14.7, 7.2 Hz, 1H, trp-CHH), 3.54–3.46 (m, 1H, pro-CδHH), 2.41–2.33 (m, 1H, pro-CβHH), 2.31–2.21 (m, 1H, pro-CβHH), 2.08–1.99 (m, 1H, ile-CH), 1.97–1.88 (m, 1H, pro-CγHH), 1.88–1.70 (m, 2H, nle-CβHH, pro-CγHH), 1.63–1.53 (m, 2H, nle-CβHH, nle-CγHH), 1.33–1.25 (m, 2H, ile-CH2), 1.23–1.11 (m, 3H, nle-CγHH, nle-CδH2), 0.93–0.83 (m, 9H, 2 × ile-CH3, nle-CH3).
DOI: 10.5291/ill-data.5-23-768
title: Structural Investigation of Lithium Phosphidostannates and -aluminates
DOI: 10.14272/wxsnwouzjpinrh-rnbkdoaqsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H39N5O4/c1-4-6-11-21-25(34)31-22(15-18-16-29-20-12-8-7-10-19(18)20)26(35)32-24(17(3)5-2)28(37)33-14-9-13-23(33)27(36)30-21/h7-8,10,12,16-17,21-24,29H,4-6,9,11,13-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21+,22+,23-,24+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, chloroform-d1, ppm): δ = 175.1 (Cq, CONH), 172.6 (Cq, 2 × CONH), 171.8 (Cq, CONH), 136.3 (Cq, trp-Car), 127.1 (Cq, trp-Car), 123.0 (+,trp-CH), 122.4 (+, trp-CH), 119.8 (+, trp-CH), 118.7 (+, trp-CH), 111.4 (+, trp-CH), 111.2 (Cq, trp-Car), 61.9 (+, trp-CαH), 58.1 (+, 2C, pro-CαH, ile-CαH), 54.4 (+, nle-CαH), 47.2 (–, pro-CδH2), 34.0 (+, ile-CH), 28.9 (–, nle-CβH2), 27.8 (–, nle-CδH2), 25.4 (–, trp-CH2), 25.1 (–, 2C, pro-CβH2, pro-CγH2), 24.9 (–, nle-CγH2), 22.5 (–, ile-CH2), 15.9 (+, nle-CH3), 14.0 (+, ile-CH3), 10.8 (+, ile-CH3).
DOI: 10.14272/wxsnwouzjpinrh-rnbkdoaqsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C28H39N5O4/c1-4-6-11-21-25(34)31-22(15-18-16-29-20-12-8-7-10-19(18)20)26(35)32-24(17(3)5-2)28(37)33-14-9-13-23(33)27(36)30-21/h7-8,10,12,16-17,21-24,29H,4-6,9,11,13-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21+,22+,23-,24+/m1/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 = 10.9 min (&gt;99%).
DOI: 10.14272/wxsnwouzjpinrh-rnbkdoaqsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H39N5O4/c1-4-6-11-21-25(34)31-22(15-18-16-29-20-12-8-7-10-19(18)20)26(35)32-24(17(3)5-2)28(37)33-14-9-13-23(33)27(36)30-21/h7-8,10,12,16-17,21-24,29H,4-6,9,11,13-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21+,22+,23-,24+/m1/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.5291/ill-data.5-23-765
title: Operando study of high-voltage positive electrode spinel materials  Li1Ni0.5-xMn1.5-yO4-z for lithium-ion batteries
DOI: 10.14272/wxsnwouzjpinrh-rnbkdoaqsa-n.1
title: (3S,6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-9-((R)-sec-butyl)-3-butyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C28H39N5O4/c1-4-6-11-21-25(34)31-22(15-18-16-29-20-12-8-7-10-19(18)20)26(35)32-24(17(3)5-2)28(37)33-14-9-13-23(33)27(36)30-21/h7-8,10,12,16-17,21-24,29H,4-6,9,11,13-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21+,22+,23-,24+/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C28H39N5O4/c1-4-6-11-21-25(34)31-22(15-18-16-29-20-12-8-7-10-19(18)20)26(35)32-24(17(3)5-2)28(37)33-14-9-13-23(33)27(36)30-21/h7-8,10,12,16-17,21-24,29H,4-6,9,11,13-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21+,22+,23-,24+/m1/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: 10.14272/wxsnwouzjpinrh-rnbkdoaqsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H39N5O4/c1-4-6-11-21-25(34)31-22(15-18-16-29-20-12-8-7-10-19(18)20)26(35)32-24(17(3)5-2)28(37)33-14-9-13-23(33)27(36)30-21/h7-8,10,12,16-17,21-24,29H,4-6,9,11,13-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21+,22+,23-,24+/m1/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.5291/ill-data.5-23-774
title: Ruthenium-containing topochemically reduced oxides and oxyhydrides
DOI: 10.5291/ill-data.5-24-680
title: Structural evolution of MASnBr3 (MA: methyl-ammonium) hybrid perovskite with applications in solar cells.
DOI: 10.5291/ill-data.5-24-677
title: Structural and magnetic properties of 1D simple and double decker phthalocyanine molecules confined into single walled carbon nanotubes
DOI: 10.14272/ljhyhtvbbangfu-leungzfjsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H41N5O4/c1-4-6-9-14-33-18-25(35)31-23(16-20-17-30-22-12-8-7-11-21(20)22)27(36)32-26(19(3)5-2)29(38)34-15-10-13-24(34)28(33)37/h7-8,11-12,17,19,23-24,26,30H,4-6,9-10,13-16,18H2,1-3H3,(H,31,35)(H,32,36)/t19?,23-,24+,26-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 524 [M+H]+, 546 [M+Na]+, 562 [M+K]+.
DOI: 10.14272/ljhyhtvbbangfu-leungzfjsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H41N5O4/c1-4-6-9-14-33-18-25(35)31-23(16-20-17-30-22-12-8-7-11-21(20)22)27(36)32-26(19(3)5-2)29(38)34-15-10-13-24(34)28(33)37/h7-8,11-12,17,19,23-24,26,30H,4-6,9-10,13-16,18H2,1-3H3,(H,31,35)(H,32,36)/t19?,23-,24+,26-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile-d3, ppm): δ = 174.8 (Cq, CON), 174.1 (Cq, CON), 172.0 (Cq, CON), 169.7 (Cq, CON), 137.0 (Cq, trp-Car), 127.9 (Cq, trp-Car), 123.9 (+, trp-CH), 121.8 (+, trp-CH), 119.6 (+, trp-CH), 118.9 (+, trp-CH), 111.8 (+, trp-CH), 110.2 (Cq, trp-Car), 59.4 (+, ile-CαH), 57.3 (+, trp-CαH), 55.0 (+, pro-CαH), 53.3 (–, N4m-COCH2N), 51.1 (–, N4m-C1H2), 48.5 (–, pro-CδH2), 35.1 (+, ile-CH), 31.7 (–, pro-CβH2), 29.0 (N4m-C2H2), 27.7 (–, trp-CH2), 27.0 (N4m-C3H2), 25.4 (–, ile-CH2), 22.8 (N4m-C4H2), 22.6 (–, pro-CγH2), 15.3 (+, ile-CH3), 13.9 (+, N4m-CH3), 10.2 (+, ile-CH3). The NMR spectrum contains multiple signal sets. Additional signals of a second isomer represented in a similar amount: 13C NMR (125 MHz, acetonitrile‑d3, ppm): δ = 174.5 (Cq, (2)-CON), 173.1 (Cq, (2)-CON), 172.0 (Cq, (2)-CON), 169.7 (Cq, (2)-CON), 136.7 (Cq, trp(2)-Car), 128.7 (Cq, trp(2)-Car), 124.4 (+, trp(2)-CH), 122.0 (+, trp(2)-CH), 119.1 (+, trp(2)-CH), 119.0 (+, trp(2)-CH), 112.0 (Cq, trp(2)-Car), 111.9 (+, trp(2)-CH), 57.2 (+, ile(2)-CαH), 54.7 (+, pro(2)-CαH), 50.8 (–, N4m(2)-C1H2), 50.0 (–, (2)-COCH2N), 47.4 (–, pro(2)-CδH2), 37.4 (+, ile(2)-CH), 31.7 (–, pro(2)-CβH2), 30.3 (–, N4m(2)-C2H2), 28.1 (–, trp(2)-CH2), 26.6 (–, N4m(2)-C3H2), 25.5 (–, ile(1)-CH2), 25.4 (–, pro(2)-CγH2), 22.6 (–, N4m(2)-C4H2), 22.5 (–, ile(2)-CH2), 15.0 (+, ile(2)-CH3), 13.8 (+, N4m(2)-CH3), 10.4 (+, ile(2)-CH3).
DOI: 10.14272/ljhyhtvbbangfu-leungzfjsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C29H41N5O4/c1-4-6-9-14-33-18-25(35)31-23(16-20-17-30-22-12-8-7-11-21(20)22)27(36)32-26(19(3)5-2)29(38)34-15-10-13-24(34)28(33)37/h7-8,11-12,17,19,23-24,26,30H,4-6,9-10,13-16,18H2,1-3H3,(H,31,35)(H,32,36)/t19?,23-,24+,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 = 12.9 min (&gt;99%).
DOI: 10.5291/ill-data.5-31-2883
title: Powder neutron diffraction study of nuclear and magnetic structures of new layered materials with exceptionally large magnetic hysteresis
DOI: 10.14272/ljhyhtvbbangfu-leungzfjsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H41N5O4/c1-4-6-9-14-33-18-25(35)31-23(16-20-17-30-22-12-8-7-11-21(20)22)27(36)32-26(19(3)5-2)29(38)34-15-10-13-24(34)28(33)37/h7-8,11-12,17,19,23-24,26,30H,4-6,9-10,13-16,18H2,1-3H3,(H,31,35)(H,32,36)/t19?,23-,24+,26-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 9.21 (s, 1H, trp-NH), 7.58 (d, J = 7.8 Hz, 1H, trp-CH), 7.42–7.34 (m, 1H, trp-CH), 7.17–6.99 (m, 3H, 3 × trp-CH), 6.43 (d, J = 9.3 Hz, 1H, trp-NαH), 6.25 (d, J = 10.1 Hz, 1H, ile-NαH), 5.06 (dd, J = 7.5, 3.7 Hz, 1H, pro-CαH), 4.68–4.59 (m, 1H, trp-CαH), 4.49–4.29 (m, 1H, N4m-C1HH), 4.23 (t, J = 10.5 Hz, 1H, ile-CαH), 3.93 (d, J = 15.4 Hz, 1H, N4m-COCHHN), 3.68–3.51 (m, 1H, pro-CδHH), 3.42 (t, J = 15.4 Hz, 1H, N4m-COCHHN), 3.39–3.31 (m, 1H, pro-CδHH), 3.27–3.04 (m, 3H, phe-CH2, N4m-C1HH), 2.30–2.21 (m, 1H, pro-CβHH), 2.03–1.97 (m, 1H, pro-CβHH), 1.89–1.78 (m, 1H, ile-CH), 1.49–1.37 (m, 2H, pro-CγH2), 1.36–1.06 (m, 7H, ile-CHH, N4m-C2H2, N4m-C3H2, N4m-C4H2), 0.96–0.80 (m, 10H, ile-CHH, 2 × ile-CH3, N4m-CH3).The NMR spectrum contains multiple signal sets. Additional signals of a second isomer represented in a similar amount: 1H NMR (500 MHz, acetonitrile‑d3, ppm): δ = 9.12 (s, trp(2)-NH), 7.60 (d, J = 7.8 Hz, trp(2)-CH), 7.42–7.34 (m, trp(2)-CH, trp(2)-NαH), 7.17–6.99 (m, 3 × trp(2)-CH), 6.75–6.63 (m, ile(2)-NαH), 4.92–4.85 (m, trp(2)-CαH), 4.76–4.59 (m, pro(2)-CαH), 4.08–4.01 (m, ile(2)-CαH), 3.68–3.51 (m, pro(2)-CδH2), 3.48–3.26 (m, N4m(2)-C1H2, (2)-COCH2N), 3.26–3.02 (m, trp(2)-CH2), 2.37–2.21 (m, pro(2)-CβHH, pro(2)-CγHH), 2.03–1.97 (m, pro(2)-CβHH), 1.89–1.78 (m, pro(2)-CγHH), 1.73–1.54 (m, N4m(2)-C2HH), 1.36–1.06 (m, ile(2)-CHH, N4m(2)-C2HH, N4m(2)-C3H2, N4m(2)-C4H2), 0.96–0.80 (m, ile(2)-CHH, 2 × ile(2)-CH3, N4m(2)-CH3).
DOI: 10.14272/ljhyhtvbbangfu-leungzfjsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C29H41N5O4/c1-4-6-9-14-33-18-25(35)31-23(16-20-17-30-22-12-8-7-11-21(20)22)27(36)32-26(19(3)5-2)29(38)34-15-10-13-24(34)28(33)37/h7-8,11-12,17,19,23-24,26,30H,4-6,9-10,13-16,18H2,1-3H3,(H,31,35)(H,32,36)/t19?,23-,24+,26-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ljhyhtvbbangfu-leungzfjsa-n.1
title: (6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-9-(sec-butyl)-2-pentyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C29H41N5O4/c1-4-6-9-14-33-18-25(35)31-23(16-20-17-30-22-12-8-7-11-21(20)22)27(36)32-26(19(3)5-2)29(38)34-15-10-13-24(34)28(33)37/h7-8,11-12,17,19,23-24,26,30H,4-6,9-10,13-16,18H2,1-3H3,(H,31,35)(H,32,36)/t19?,23-,24+,26-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C29H41N5O4/c1-4-6-9-14-33-18-25(35)31-23(16-20-17-30-22-12-8-7-11-21(20)22)27(36)32-26(19(3)5-2)29(38)34-15-10-13-24(34)28(33)37/h7-8,11-12,17,19,23-24,26,30H,4-6,9-10,13-16,18H2,1-3H3,(H,31,35)(H,32,36)/t19?,23-,24+,26-/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/ljhyhtvbbangfu-leungzfjsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C29H41N5O4/c1-4-6-9-14-33-18-25(35)31-23(16-20-17-30-22-12-8-7-11-21(20)22)27(36)32-26(19(3)5-2)29(38)34-15-10-13-24(34)28(33)37/h7-8,11-12,17,19,23-24,26,30H,4-6,9-10,13-16,18H2,1-3H3,(H,31,35)(H,32,36)/t19?,23-,24+,26-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.5291/ill-data.5-31-2892
title: First determination of the magnetic structure of the  [(CH3)2NH2]Fe(HCOO)3 metal-organic framework with possible multiferroicity
DOI: 10.5291/ill-data.5-31-2897
title: Nuclear and magnetic structure of Tb3Br3Si, a new class of chiral magnets
DOI: 10.14272/sklkknyihhpdrp-newjyfpisa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sklkknyihhpdrp-newjyfpisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, dimethyl sulfoxide, ppm) δ = 175.9 (Cq, CONH), 173.3 (Cq, CONH), 172.9 (Cq, CONH), 171.5 (Cq, CONH), 136.0 (Cq, trp-Car), 127.2 (Cq, trp-Car), 123.5 (+, trp-CH), 124.3 (+, trp-CH), 121.4 (+, trp-CH), 118.8 (+, trp-CH), 111.3 (+, trp-CH), 109.5 (Cq, trp-Car), 59.0 (+, pro-CαH), 58.3 (+, leu-CαH), 56.7 (+, trp-CαH), 54.4 (+, nle-CαH), 48.2 (–, pro-CδH2), 38.9 (–, leu-CH2), 32.1 (–, pro-CβH2), 28.9 (–, nle-CβH2), 27.4 (–, trp-CH2), 27.2 (–, nle-CδH2), 24.3 (+, leu-CH), 22.0 (–, nle-CγH2), 21.7 (+, leu-CH3), 20.2 (+, leu-CH3), 20.2 (–, pro-CγH2), 13.0 (+, nle-CH3).
DOI: 10.14272/sklkknyihhpdrp-newjyfpisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 510 [M+H]+, 532 [M+Na]+, 548 [M+K]+.
DOI: 10.5291/ill-data.5-31-2904
title: Crystal and magnetic structure studies of new honeycomb tellurates RCrTeO6 (R = La, Pr, Nd, Sm)
DOI: 10.14272/sklkknyihhpdrp-newjyfpisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, dimethyl sulfoxide-d6, ppm) δ = 7.75–7.67 (m, 2H, leu-NαH, trp-CH), 7.57–7.51 (m, 2H, nle-NαH, trp-CH), 7.34–7.15 (m, 5H, 4 × trp-CH, trp-NαH, trp-NH), 4.78–4.70 (m, 2H, pro‑CαH, trp‑CαH), 4.61–4.54 (m, 1H, nle‑CαH), 3.94–3.85 (m, 1H, leu-CαH), 3.68–3.49 (m, 2H, pro-CδH2), 3.31–3.23 (m, 1H, trp-CHH), 3.21–3.14 (m, 1H, trp-CHH), 2.41–2.28 (m, 1H, pro-CβHH), 2.27–2.19 (m, 1H, pro-CβHH), 2.02–1.95 (m, 1H, pro‑CγHH), 1.86–1.51 (m, 6H, leu-CH, leu-CH2, nle-CβH2, pro‑CγHH), 1.43–1.32 (m, 3H, nle-CγH2, nle-CδHH), 1.22–1.13 (m, 1H, nle-CδHH), 1.09–0.88 (m, 9H, 2 × leu-CH3, nle-CH3).
DOI: 10.14272/sklkknyihhpdrp-newjyfpisa-n.1
title: (3S,6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-3-butyl-9-isobutyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/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/sklkknyihhpdrp-newjyfpisa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/m0/s1

description: dataset for high-performance liquid chromatography (HPLC) Analytical HPLC (5–95% acetonitrile + 0.1% TFA in 30 min, detection at 280 nm): tRet = 12.3 min (&gt;99%).
DOI: 10.14272/sklkknyihhpdrp-newjyfpisa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H39N5O4/c1-4-5-10-21-25(34)31-22(15-18-16-29-20-11-7-6-9-19(18)20)26(35)32-23(14-17(2)3)28(37)33-13-8-12-24(33)27(36)30-21/h6-7,9,11,16-17,21-24,29H,4-5,8,10,12-15H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)/t21-,22-,23-,24+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.5291/ill-data.5-31-2908
title: Influence of magnetic disorder on the Griffiths-like phase of magnetocaloric Tb5Si2Ge2 promoted by minute La substitutions of Tb ions
DOI: 10.14272/wtzaygndnrjsnl-mygltjdjsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-19-23(31)28-20(16-18-10-7-6-8-11-18)24(32)29-21(15-17(2)3)26(34)30-14-9-13-22(30)25(33)27-19/h6-8,10-11,17,19-22H,4-5,9,12-16H2,1-3H3,(H,27,33)(H,28,31)(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]+, 609 [M+K]+.
DOI: 10.14272/wtzaygndnrjsnl-mygltjdjsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-19-23(31)28-20(16-18-10-7-6-8-11-18)24(32)29-21(15-17(2)3)26(34)30-14-9-13-22(30)25(33)27-19/h6-8,10-11,17,19-22H,4-5,9,12-16H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wtzaygndnrjsnl-mygltjdjsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-19-23(31)28-20(16-18-10-7-6-8-11-18)24(32)29-21(15-17(2)3)26(34)30-14-9-13-22(30)25(33)27-19/h6-8,10-11,17,19-22H,4-5,9,12-16H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 175.8 (Cq, CONH), 172.9 (Cq, 2 × CONH), 171.5 (Cq, CONH), 136.7 (Cq, phe-Car), 129.0 (+, 2 × phe-CH), 128.3 (+, 2 × phe-CH), 126.7 (+, phe-CH), 59.1 (+, pro-CαH), 58.3 (+, leu-CαH), 56.7 (+, phe-CαH), 54.4 (+, nle-CαH), 48.2 (–, pro-CδH2), 39.1 (–, leu-CH2), 37.2 (–, phe-CH2), 32.1 (–, pro-CβH2), 29.0 (–, nle-CβH2), 27.1 (–, nle-CδH2), 24.4 (+, leu-CH), 22.1 (–, nle-CγH2), 21.7 (+, leu-CH3), 21.6 (+, leu-CH3), 20.2 (–, pro-CγH2), 13.0 (+, nle-CH3).
DOI: 10.14272/wtzaygndnrjsnl-mygltjdjsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-19-23(31)28-20(16-18-10-7-6-8-11-18)24(32)29-21(15-17(2)3)26(34)30-14-9-13-22(30)25(33)27-19/h6-8,10-11,17,19-22H,4-5,9,12-16H2,1-3H3,(H,27,33)(H,28,31)(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 = 12.5 min (&gt;99%).
DOI: 10.14272/wtzaygndnrjsnl-mygltjdjsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-19-23(31)28-20(16-18-10-7-6-8-11-18)24(32)29-21(15-17(2)3)26(34)30-14-9-13-22(30)25(33)27-19/h6-8,10-11,17,19-22H,4-5,9,12-16H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/wtzaygndnrjsnl-mygltjdjsa-n.1
title: (3S,6S,9S,14aR)-6-benzyl-3-butyl-9-isobutyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C26H38N4O4/c1-4-5-12-19-23(31)28-20(16-18-10-7-6-8-11-18)24(32)29-21(15-17(2)3)26(34)30-14-9-13-22(30)25(33)27-19/h6-8,10-11,17,19-22H,4-5,9,12-16H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H38N4O4/c1-4-5-12-19-23(31)28-20(16-18-10-7-6-8-11-18)24(32)29-21(15-17(2)3)26(34)30-14-9-13-22(30)25(33)27-19/h6-8,10-11,17,19-22H,4-5,9,12-16H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t19-,20-,21-,22+/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)