cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fjzxodxloucadv-bnlbyedmsa-o.1
title: N-(9-(2-((4-((6S,9S)-4,6-dibenzyl-9-(4-hydroxybenzyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclododecan-1-yl)butyl)carbamoyl)phenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethylethanaminium
title: InChI=1S/C61H67N7O7/c1-5-65(6-2)45-27-31-50-54(37-45)75-55-38-46(66(7-3)8-4)28-32-51(55)58(50)48-23-15-16-24-49(48)59(72)62-33-17-18-34-67-40-56(70)63-52(35-43-25-29-47(69)30-26-43)60(73)64-53(36-42-19-11-9-12-20-42)61(74)68(41-57(67)71)39-44-21-13-10-14-22-44/h9-16,19-32,37-38,52-53H,5-8,17-18,33-36,39-41H2,1-4H3,(H3-,62,63,64,69,70,72,73)/p+1/t52-,53-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C61H67N7O7/c1-5-65(6-2)45-27-31-50-54(37-45)75-55-38-46(66(7-3)8-4)28-32-51(55)58(50)48-23-15-16-24-49(48)59(72)62-33-17-18-34-67-40-56(70)63-52(35-43-25-29-47(69)30-26-43)60(73)64-53(36-42-19-11-9-12-20-42)61(74)68(41-57(67)71)39-44-21-13-10-14-22-44/h9-16,19-32,37-38,52-53H,5-8,17-18,33-36,39-41H2,1-4H3,(H3-,62,63,64,69,70,72,73)/p+1/t52-,53-/m0/s1). The datasets from the following experiments are available: mass spectrometry (MS) high-performance liquid chromatography (HPLC)
DOI: 10.14272/fjzxodxloucadv-bnlbyedmsa-o/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C61H67N7O7/c1-5-65(6-2)45-27-31-50-54(37-45)75-55-38-46(66(7-3)8-4)28-32-51(55)58(50)48-23-15-16-24-49(48)59(72)62-33-17-18-34-67-40-56(70)63-52(35-43-25-29-47(69)30-26-43)60(73)64-53(36-42-19-11-9-12-20-42)61(74)68(41-57(67)71)39-44-21-13-10-14-22-44/h9-16,19-32,37-38,52-53H,5-8,17-18,33-36,39-41H2,1-4H3,(H3-,62,63,64,69,70,72,73)/p+1/t52-,53-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 1011 [M+H]+, 1033 [M+Na]+, 1049 [M+K]+.
DOI: 10.14272/fjzxodxloucadv-bnlbyedmsa-o/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C61H67N7O7/c1-5-65(6-2)45-27-31-50-54(37-45)75-55-38-46(66(7-3)8-4)28-32-51(55)58(50)48-23-15-16-24-49(48)59(72)62-33-17-18-34-67-40-56(70)63-52(35-43-25-29-47(69)30-26-43)60(73)64-53(36-42-19-11-9-12-20-42)61(74)68(41-57(67)71)39-44-21-13-10-14-22-44/h9-16,19-32,37-38,52-53H,5-8,17-18,33-36,39-41H2,1-4H3,(H3-,62,63,64,69,70,72,73)/p+1/t52-,53-/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 = 15.8 min (93%).
DOI: 10.14272/hysgwuwctonthu-vmprefpwsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C33H39N5O5/c34-17-7-8-18-37-22-30(40)35-28(19-25-13-15-27(39)16-14-25)32(42)36-29(20-24-9-3-1-4-10-24)33(43)38(23-31(37)41)21-26-11-5-2-6-12-26/h1-6,9-16,28-29,39H,7-8,17-23,34H2,(H,35,40)(H,36,42)/t28-,29-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/hysgwuwctonthu-vmprefpwsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C33H39N5O5/c34-17-7-8-18-37-22-30(40)35-28(19-25-13-15-27(39)16-14-25)32(42)36-29(20-24-9-3-1-4-10-24)33(43)38(23-31(37)41)21-26-11-5-2-6-12-26/h1-6,9-16,28-29,39H,7-8,17-23,34H2,(H,35,40)(H,36,42)/t28-,29-/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 = 10.4 min (94%).
DOI: 10.14272/hysgwuwctonthu-vmprefpwsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C33H39N5O5/c34-17-7-8-18-37-22-30(40)35-28(19-25-13-15-27(39)16-14-25)32(42)36-29(20-24-9-3-1-4-10-24)33(43)38(23-31(37)41)21-26-11-5-2-6-12-26/h1-6,9-16,28-29,39H,7-8,17-23,34H2,(H,35,40)(H,36,42)/t28-,29-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 586 [M+H]+, 608 [M+Na]+, 624 [M+K]+.
DOI: 10.14272/hysgwuwctonthu-vmprefpwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H39N5O5/c34-17-7-8-18-37-22-30(40)35-28(19-25-13-15-27(39)16-14-25)32(42)36-29(20-24-9-3-1-4-10-24)33(43)38(23-31(37)41)21-26-11-5-2-6-12-26/h1-6,9-16,28-29,39H,7-8,17-23,34H2,(H,35,40)(H,36,42)/t28-,29-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C-NMR (125 MHz, DMSO‑d6, ppm): δ = 170.6 (Cq, CON), 170.1 (Cq, 2 × CON), 169.6 (Cq, CON), 156.30 (Cq, tyr-CarO), 137.9 (Cq, Car), 136.6 (Cq, Car), 130.1 (Cq, Car), 130.0 (+, 2 × tyr-CarH), 129.7 (+, 2 × CarH), 128.8 (+, 2 × CarH), 127.7 (+, 2 × CarH), 127.2 (+, 2 × CarH), 127.0 (+, CarH), 126.0 (+, CarH) , 115.1 (+, 2 × tyr-CarH), 58.6 (+, tyr-CαH), 52.9 (–, COCH2N), 52.1 (–, COCH2N), 50.2 (+, phe-CαH), 47.9 (–, N1ph-CH2), 47.8 (–, N4am-C1H2), 38.7 (–, N4am-C4H2), 37.7 (–, tyr-CH2), 37.4 (–, phe-CH2), 24.4 (–, N4am-C2H2), 23.8 (–, N4am-C3H2).Spectrum contains signals from other isomers/unknown impuritites at 158.1, 157.8, 129.4, 128.5, 128.4, 128.2, 127.8, 127.6, 38.4, 30.1, 28.5, 24.7, 24.1 ppm.
DOI: 10.5281/zenodo.4741542
title: Traffic rate and directionality dataset for birds and insects recorded by radar

description: The directional_summary_data file includes the mean flight directions and proportions of directional flights used to produce Figure 3. The Phenology_data file includes the traffic rates and proportions of directional flights used to produce Figure 4.
DOI: 10.14272/hysgwuwctonthu-vmprefpwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H39N5O5/c34-17-7-8-18-37-22-30(40)35-28(19-25-13-15-27(39)16-14-25)32(42)36-29(20-24-9-3-1-4-10-24)33(43)38(23-31(37)41)21-26-11-5-2-6-12-26/h1-6,9-16,28-29,39H,7-8,17-23,34H2,(H,35,40)(H,36,42)/t28-,29-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H-NMR (500 MHz, DMSO‑d6, ppm): δ = 7.96 (d, J = 10.3 Hz, 1H, phe-NαH), 7.40–7.18 (m, 10H, 5 × phe-CarH, 5 × N1ph-CarH), 6.91 (d, J = 8.5 Hz, 2H, 2 × tyr-CarH), 6.64 (d, J = 8.5 Hz, 2H, 2 × tyr-CarH), 6.26 (d, J = 8.4 Hz, 1H, tyr-NαH), 4.96 (td, J = 10.3, 4.7 Hz, 1H, phe-CαH), 4.49 (d, J = 16.6 Hz, 1H, COCHHN), 4.36 (d, J = 17.7 Hz, 1H, N1ph-CHH), 4.31 (d, J = 16.5 Hz, 1H, COCHHN), 3.88–3.79 (m, 2H, tyr-CαH, N4am-C1HH), 3.77 (d, J = 18.0 Hz, 1H, N1ph-CHH), 3.61 (d, J = 15.1 Hz, 1H, COCHHN), 3.55–3.44 (m, 1H, COCHHN), 3.13 (dd, J = 13.8, 4.7 Hz, 1H, phe-CHH), 2.88–2.72 (m, 5H, phe-CHH, tyr-CHH, N4am-C1HH, N4am-C4H2), 2.27–2.21 (m, 1H, tyr-CHH), 1.55–1.41 (m, 6H, N4am-C2H2, N4am-C3H2, N4am-NH2).Missing protons: (1H, tyr-OH)Spectrum contains signals from other isomers/unknown impuritites at 9.40–9.16 (m), 8.69–8.61 (m), 8.59–8.46 (m), 8.26 (t, J = 6.3 Hz), 7.85–7.65 (m), 7.07–6.96 (m), 6.77 (dd, J = 8.7, 3.9 Hz), 6.71–6.67 (m), 6.54 (dd, J = 8.5, 3.4 Hz), 5.37–5.31 (m), 5.22 (dd, J = 14.8, 10.7 Hz), 4.86–4.75 (m), 4.45–4.40 (m), 4.24–4.11 (m, 0H), 4.09–3.94 (m), 3.58–3.41 (m, H2O of DMSO), 3.39–3.26 (m), 3.09–3.04 (m), 3.04–2.88 (m), 2.69–2.62 (m), 2.58–2.52 (m), 2.47–2.33 (m), 1.99 (s), 1.74 (s), 1.33–1.20 (m), 1.20–1.13 ppm (m).
DOI: 10.5281/zenodo.4741541
title: Traffic rate and directionality dataset for birds and insects recorded by radar

description: The directional_summary_data file includes the mean flight directions and proportions of directional flights used to produce Figure 3. The Phenology_data file includes the traffic rates and proportions of directional flights used to produce Figure 4.
DOI: 10.14272/hysgwuwctonthu-vmprefpwsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C33H39N5O5/c34-17-7-8-18-37-22-30(40)35-28(19-25-13-15-27(39)16-14-25)32(42)36-29(20-24-9-3-1-4-10-24)33(43)38(23-31(37)41)21-26-11-5-2-6-12-26/h1-6,9-16,28-29,39H,7-8,17-23,34H2,(H,35,40)(H,36,42)/t28-,29-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/hysgwuwctonthu-vmprefpwsa-n.1
title: (3S,6S)-10-(4-aminobutyl)-1,3-dibenzyl-6-(4-hydroxybenzyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
title: InChI=1S/C33H39N5O5/c34-17-7-8-18-37-22-30(40)35-28(19-25-13-15-27(39)16-14-25)32(42)36-29(20-24-9-3-1-4-10-24)33(43)38(23-31(37)41)21-26-11-5-2-6-12-26/h1-6,9-16,28-29,39H,7-8,17-23,34H2,(H,35,40)(H,36,42)/t28-,29-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C33H39N5O5/c34-17-7-8-18-37-22-30(40)35-28(19-25-13-15-27(39)16-14-25)32(42)36-29(20-24-9-3-1-4-10-24)33(43)38(23-31(37)41)21-26-11-5-2-6-12-26/h1-6,9-16,28-29,39H,7-8,17-23,34H2,(H,35,40)(H,36,42)/t28-,29-/m0/s1). The datasets from the following experiments are available: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--1H correlation spectroscopy (1H-1H COSY) high-performance liquid chromatography (HPLC) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cmrimbcqyajejn-mvrbikrmsa-o.1
title: N-(9-(2-((4-((2S,5S)-7,10-dibutyl-5-(4-hydroxybenzyl)-3,6,9,12-tetraoxo-1,4,7,10-tetraazacyclododecan-2-yl)butyl)carbamoyl)phenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethylethanaminium
title: InChI=1S/C55H71N7O7/c1-7-13-31-61-36-50(64)57-46(54(67)58-47(33-38-22-26-41(63)27-23-38)55(68)62(32-14-8-2)37-51(61)65)21-17-18-30-56-53(66)43-20-16-15-19-42(43)52-44-28-24-39(59(9-3)10-4)34-48(44)69-49-35-40(25-29-45(49)52)60(11-5)12-6/h15-16,19-20,22-29,34-35,46-47H,7-14,17-18,21,30-33,36-37H2,1-6H3,(H3-,56,57,58,63,64,66,67)/p+1/t46-,47-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C55H71N7O7/c1-7-13-31-61-36-50(64)57-46(54(67)58-47(33-38-22-26-41(63)27-23-38)55(68)62(32-14-8-2)37-51(61)65)21-17-18-30-56-53(66)43-20-16-15-19-42(43)52-44-28-24-39(59(9-3)10-4)34-48(44)69-49-35-40(25-29-45(49)52)60(11-5)12-6/h15-16,19-20,22-29,34-35,46-47H,7-14,17-18,21,30-33,36-37H2,1-6H3,(H3-,56,57,58,63,64,66,67)/p+1/t46-,47-/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) mass spectrometry (MS)
DOI: 10.14272/cmrimbcqyajejn-mvrbikrmsa-o/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C55H71N7O7/c1-7-13-31-61-36-50(64)57-46(54(67)58-47(33-38-22-26-41(63)27-23-38)55(68)62(32-14-8-2)37-51(61)65)21-17-18-30-56-53(66)43-20-16-15-19-42(43)52-44-28-24-39(59(9-3)10-4)34-48(44)69-49-35-40(25-29-45(49)52)60(11-5)12-6/h15-16,19-20,22-29,34-35,46-47H,7-14,17-18,21,30-33,36-37H2,1-6H3,(H3-,56,57,58,63,64,66,67)/p+1/t46-,47-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 943 [M+H]+.
DOI: 10.14272/cmrimbcqyajejn-mvrbikrmsa-o/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C55H71N7O7/c1-7-13-31-61-36-50(64)57-46(54(67)58-47(33-38-22-26-41(63)27-23-38)55(68)62(32-14-8-2)37-51(61)65)21-17-18-30-56-53(66)43-20-16-15-19-42(43)52-44-28-24-39(59(9-3)10-4)34-48(44)69-49-35-40(25-29-45(49)52)60(11-5)12-6/h15-16,19-20,22-29,34-35,46-47H,7-14,17-18,21,30-33,36-37H2,1-6H3,(H3-,56,57,58,63,64,66,67)/p+1/t46-,47-/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 = 15.2 min (&gt;99%).
DOI: 10.5281/zenodo.4707459
title: Zooarchaeological database of Late Roman Implenia Mühlegasse (Kaiseraugst, Switzerland)

description: The site of Implenia Mühlegasse (2008.003 DH) is located in Kaiseraugst, north-western Switzerland. Implenia Mühlegasse lies in the suburbs of the Castrum Rauracense, a fortification built in Late Roman times north of the city of Augusta Raurica, in the southern bank of the Rhine river, which was at the time the frontier of the Roman Empire in this region. This database contains the zooarchaeological information of the inventory of the faunal materials recovered at the site (mainly from middens), all hand-collected. There are approximately 1500 MNE (Minimum Number of Elements). The recorded data are: taxon, skeletal element, taphonomy (butchery marks, overal preservation, colour, etc.), and biometrical data. The majority of the remains are dated to the 4th and 5th centuries. The assemblage is predominated by cattle, followed by pig. Other identified species are: sheep/goat, equids, aurochs, red deer, wild boar, dog, cat, fox, hare, Anas sp., chicken, partridge, pigeon, Turdus sp, small Murinae, Salmo (salar?) and human. The site and its stratigraphy was thoroughly examined and published in: Flückiger, A. 2018. Kaiseraugst zwischen Spätantike und Frühmittelalter. Eine siedlungsarchäologische Studie. PhD dissertation, Universität Basel. We would like to thank Anna Flückiger, Sandra Ammann and the Museum Augusta Raurica for their collaboration.
DOI: 10.5281/zenodo.4707458
title: Zooarchaeological database of Late Roman Implenia Mühlegasse (Kaiseraugst, Switzerland)

description: The site of Implenia Mühlegasse (2008.003 DH) is located in Kaiseraugst, north-western Switzerland. Implenia Mühlegasse lies in the suburbs of the Castrum Rauracense, a fortification built in Late Roman times north of the city of Augusta Raurica, in the southern bank of the Rhine river, which was at the time the frontier of the Roman Empire in this region. This database contains the zooarchaeological information of the inventory of the faunal materials recovered at the site (mainly from middens), all hand-collected. There are approximately 1500 MNE (Minimum Number of Elements). The recorded data are: taxon, skeletal element, taphonomy (butchery marks, overal preservation, colour, etc.), and biometrical data. The majority of the remains are dated to the 4th and 5th centuries. The assemblage is predominated by cattle, followed by pig. Other identified species are: sheep/goat, equids, aurochs, red deer, wild boar, dog, cat, fox, hare, Anas sp., chicken, partridge, pigeon, Turdus sp, small Murinae, Salmo (salar?) and human. The site and its stratigraphy was thoroughly examined and published in: Flückiger, A. 2018. Kaiseraugst zwischen Spätantike und Frühmittelalter. Eine siedlungsarchäologische Studie. PhD dissertation, Universität Basel. We would like to thank Anna Flückiger, Sandra Ammann and the Museum Augusta Raurica for their collaboration.
DOI: 10.14272/honyltjzewjocq-ljaqvgfwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H39N5O4/c34-18-10-11-19-36-23-30(39)35-29(20-26-12-4-1-5-13-26)33(42)38(22-28-16-8-3-9-17-28)25-32(41)37(24-31(36)40)21-27-14-6-2-7-15-27/h1-9,12-17,29H,10-11,18-25,34H2,(H,35,39)/t29-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 7.39–7.01 (m, 15H, 5 ×phe-CH, 10 × N1ph-CH), 6.82 (d, J = 10.4 Hz, 1H, phe-NαH), 5.39 (d, J = 15.0 Hz, 1H, COCHHN), 5.32 (d, J = 14.6 Hz, 1H, COCHHN), 5.02 (td, J = 9.4, 5.7 Hz, 1H, phe-CαH), 4.56 (d, J = 14.6 Hz, 1H, N1ph-CHH), 4.38 (d, J = 17.6 Hz, 1H, N1ph-CHH), 4.24 (d, J = 14.6 Hz, 1H, N1ph-CHH), 4.05 (d, J = 18.2 Hz, 1H, COCHHN), 3.94–3.87 (m, 2H, COCHHN, N1ph-CHH), 3.64 (d, J = 18.3 Hz, 1H, COCHHN), 3.45–3.35 (m, 1H, N4am-C1HH), 3.27–3.19 (m, 1H, phe-CHH), 3.11 (d, J = 14.5 Hz, 1H, COCHHN), 2.97–2.85 (m, 2H, N4am-C4H2), 2.82–2.71 (m, 2H, phe-CHH, N4am-C1HH), 1.60 (p, J = 7.3 Hz, 2H, N4am-C3H2), 1.54–1.42 (m, 4H, N4am-C2H2, N4am-NH2). Spectrum contains signals from other isomers/unknown impuritites at 6.73–6.66 ppm (m), 4.40–­4.37 ppm (m), 4.29 ppm(q, J = 4.4 Hz), 3.45 ppm (d), 3.35–3.31 ppm (m).
DOI: 10.14272/honyltjzewjocq-ljaqvgfwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H39N5O4/c34-18-10-11-19-36-23-30(39)35-29(20-26-12-4-1-5-13-26)33(42)38(22-28-16-8-3-9-17-28)25-32(41)37(24-31(36)40)21-27-14-6-2-7-15-27/h1-9,12-17,29H,10-11,18-25,34H2,(H,35,39)/t29-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 171.2 (Cq, CON), 170.7 (Cq, CON), 169.3 (Cq, CON), 168.3 (Cq, CON), 139.4 (Cq, Car), 138.0 (Cq, Car), 136.7 (Cq, Car), 131.1 (+, CarH), 130.5 (+, CarH), 129.7 (+, CarH), 129.5 (+, CarH), 129.4 (+, CarH), 129.3 (+, CarH), 129.2 (+, CarH), 129.0 (+, CarH), 128.9 (+, CarH), 128.6 (+, CarH), 128.5 (+, CarH), 128.2 (+, CarH), 127.9 (+, CarH), 127.8 (+, CarH), 127.1 (+, CarH), 51.9 (+, phe-CαH), 51.6 (–,COCH2N), 50.7 (–, COCH2N), 50.0 (–, N1ph-CH2), 49.3(–, N1ph-CH2), 49.1 (–, N4am-C1H2), 48.1 (–, COCH2N), 40.8 (–, N4am-C4H2), 38.4 (–, phe-CH2), 24.9 (–, N4am-C2H2), 24.7 (–, N4am-C3H2). Spectrum contains signals from other isomers/unknown impuritites at 166.5 ppm, 166.2 ppm, 136.8 ppm, 136.6 ppm, 57.1 ppm, 50.1 ppm, 48.4 ppm.
DOI: 10.14272/honyltjzewjocq-ljaqvgfwsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C33H39N5O4/c34-18-10-11-19-36-23-30(39)35-29(20-26-12-4-1-5-13-26)33(42)38(22-28-16-8-3-9-17-28)25-32(41)37(24-31(36)40)21-27-14-6-2-7-15-27/h1-9,12-17,29H,10-11,18-25,34H2,(H,35,39)/t29-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/honyltjzewjocq-ljaqvgfwsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C33H39N5O4/c34-18-10-11-19-36-23-30(39)35-29(20-26-12-4-1-5-13-26)33(42)38(22-28-16-8-3-9-17-28)25-32(41)37(24-31(36)40)21-27-14-6-2-7-15-27/h1-9,12-17,29H,10-11,18-25,34H2,(H,35,39)/t29-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 570 [M+H]+, 592 [M+Na]+, 608 [M+K]+.
DOI: 10.14272/honyltjzewjocq-ljaqvgfwsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C33H39N5O4/c34-18-10-11-19-36-23-30(39)35-29(20-26-12-4-1-5-13-26)33(42)38(22-28-16-8-3-9-17-28)25-32(41)37(24-31(36)40)21-27-14-6-2-7-15-27/h1-9,12-17,29H,10-11,18-25,34H2,(H,35,39)/t29-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/honyltjzewjocq-ljaqvgfwsa-n.1
title: (S)-7-(4-aminobutyl)-1,3,10-tribenzyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
title: InChI=1S/C33H39N5O4/c34-18-10-11-19-36-23-30(39)35-29(20-26-12-4-1-5-13-26)33(42)38(22-28-16-8-3-9-17-28)25-32(41)37(24-31(36)40)21-27-14-6-2-7-15-27/h1-9,12-17,29H,10-11,18-25,34H2,(H,35,39)/t29-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C33H39N5O4/c34-18-10-11-19-36-23-30(39)35-29(20-26-12-4-1-5-13-26)33(42)38(22-28-16-8-3-9-17-28)25-32(41)37(24-31(36)40)21-27-14-6-2-7-15-27/h1-9,12-17,29H,10-11,18-25,34H2,(H,35,39)/t29-/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/honyltjzewjocq-ljaqvgfwsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C33H39N5O4/c34-18-10-11-19-36-23-30(39)35-29(20-26-12-4-1-5-13-26)33(42)38(22-28-16-8-3-9-17-28)25-32(41)37(24-31(36)40)21-27-14-6-2-7-15-27/h1-9,12-17,29H,10-11,18-25,34H2,(H,35,39)/t29-/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 = 11.2 min (&gt;99%).
DOI: 10.14272/upmqnwkrprcikt-ljaqvgfwsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/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 = 11.2 min (&gt;99%).
DOI: 10.14272/upmqnwkrprcikt-ljaqvgfwsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/upmqnwkrprcikt-ljaqvgfwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H-NMR (500 MHz, acetonitrile‑d3, ppm): δ = 7.43–7.11 (m, 14H, 5 × phe-CH, 5 × N1ph-CH, 4 × N1phpCl-CH), 6.72 (d, J = 8.6 Hz, 1H, phe-NαH), 5.34 (d, J = 15.2 Hz, 1H, COCHHN), 5.25 (d, J = 14.7 Hz, 1H, COCHHN), 5.22 (d, J = 15.5 Hz, 1H, COCHHN), 4.99 (td, J = 9.6, 5.6 Hz, 1H, phe-CαH), 4.32 (d, J = 18.0 Hz, 1H, N1phpCl-CHH), 3.86 (d, J = 15.5 Hz, 1H, COCHHN), 3.83 (d, J = 18.1 Hz, 1H, N1phpCl-CHH), 3.69–3.61 (m, 2H, COCHHN, N1ph-CHH), 3.39 (d, J = 17.4 Hz, 1H, N1ph-CHH), 3.35 (d, J = 14.6 Hz, 1H, COCHHN), 3.21–3.09 (m, 2H, phe-CHH, N4am-C1HH), 2.92-2.86 (m, 4H, N4am-C4H2, N4am-NH2), 2.85–2.76 (m, 1H, N4am-C1HH), 2.76–2.69 (m, 1H, phe-CHH), 1.70–1.61 (m, 1H, N4am-C2HH), 1.59–1.43 (m, 3H, N4am-C2HH, N4am-C3H2).Spectrum contains signals from other isomers/unknown impuritites at 6.97 (d, J = 10.3 Hz), 5.40 – 5.19 (m), 5.15 – 5.03 (m), 4.16 – 4.05 (m), 4.01 – 3.90 (m), 3.73 (dd, J = 15.3, 5.1 Hz), 3.46 – 3.31 (m), 3.29 – 3.22 ppm (m).
DOI: 10.14272/upmqnwkrprcikt-ljaqvgfwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C-NMR (125 MHz, acetonitrile‑d3, ppm): δ = 171.6 (Cq, CON), 170.7 (Cq, CON), 168.9 (Cq, CON), 167.4 (Cq, CON), 139.2 (Cq, Car), 137.7 (Cq, Car), 137.4 (Cq, Car), 133.2 (Cq, Car), 130.7 (+, CarH), 130.5 (+, CarH), 130.4 (+, CarH), 130.3 (+, CarH), 129.7 (+, CarH), 129.5 (+, CarH), 129.3 (+, CarH), 129.2 (+, CarH), 129.1 (+, CarH), 128.9 (+, 2 × CarH), 128.8 (+, CarH), 128.4 (+, CarH), 127.1 (+, CarH), 51.7 (–, COCH2N), 51.6 (+, phe-CαH), 51.4 (–, COCH2N), 48.9 (–, N1phpCl-CH2), 48.8 (–, N1ph-CH2), 47.7 (–, COCH2N), 45.6 (–, N4am-C1H2), 40.2 (–, N4am-C4H2), 38.3 (–, phe-CH2), 24.9 (–, N4am-C2H2), 24.3 (–, N4am-C3H2).Spectrum contains signals from other isomers/unknown impuritites at 161.2, 160.0, 128.87, 128.6, 127.0, 118.6, 116.5, 54.2, 52.8, 52.1, 52.0, 49.0, 48.9, 38.2, 26.0 ppm.
DOI: 10.14272/upmqnwkrprcikt-ljaqvgfwsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/upmqnwkrprcikt-ljaqvgfwsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 604 [M+H]+, 626 [M+Na]+, 642 [M+K]+.