cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/jmnjvtccuubzil-gsvojqhpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.2 (Cq, CON), 172.2 (Cq, CON), 171.0 (Cq, CON), 170.8 (Cq, CON), 169.3 (Cq, CON), 163.3 (Cq, CON), 139.7 (Cq, Car), 138.0 (Cq, Car), 137.9 (Cq, Car), 137.5 (Cq, Car), 136.9 (Cq, Car), 136.1 (Cq, Car), 133.9 (Cq, Car), 133.5 (Cq, Car), 130.9 (+, 2 × CarH), 130.7 (+, CarH), 130.5 (+, CarH), 130.2 (+, CarH), 129.8 (+, CarH), 129.6 (+, CarH), 129.5 (+, 3 × CarH), 129.4 (+, 2 × CarH), 129.3 (+, 2 × CarH), 129.2 (+, 3 × CarH), 129.0 (+, 2 × CarH), 127.9 (+, CarH), 127.7 (+, CarH), 127.0 (+, CarH), 57.1 (+, phe-CαH), 55.5 (+, phe-CαH), 52.4 (–, COCH2N), 51.2 (–, COCH2N), 51.0 (–, COCH2N), 50.6 (–, COCH2N), 49.1 (–, N1phCl-CH2), 49.0 (–, N1phCl-CH2), 47.5 (–, N1phCl-CH2), 43.9 (–, N4am-C1H2), 40.1 (–, N4am-C4H2), 37.1 (–, phe-CH2), 37.0 (–, phe-CH2), 24.0 (–, N4am-C2H2), 22.9 (–, N4am-C3H2). Additional signals of the counterion trifluoroacetic acid: 170.9 (Cq, COOH), 161.2 (q, J = 35.0 Hz, Cq, CF3).The NMR spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.Signals of additional isomers: 173.15, 170.72, 168.29, 161.59, 161.31, 161.03, 160.75, 138.07, 137.98, 135.97, 135.59, 133.86, 133.42, 131.00, 130.95, 130.80, 130.70, 130.38, 130.23, 130.13, 130.04, 129.97, 129.92, 129.79, 129.71, 128.95, 127.68, 127.54, 127.18, 56.37, 55.08, 50.87, 37.68.Additional signals of unknown impurities: 118.7, 116.4, 36.6, 31.3
DOI: 10.14272/jmnjvtccuubzil-gsvojqhpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 966 [M+H]+, 988 [M+Na]+.
DOI: 10.14272/jmnjvtccuubzil-gsvojqhpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H-NMR (500 MHz, acetonitrile‑d3, ppm): δ = 8.64 (d, J = 6.7 Hz, 1H, phe-NαH), 7.54–6.99 (m, 21H, 8 × phe-CH, phe-NαH, 12 × N1phpCl-CH), 6.78–6.68 (m, 2H, 2 × phe-CH), 5.26 (d, J = 15.5 Hz, 1H, COCHHN), 5.09 (d, J = 15.2 Hz, 1H, COCHHN), 4.68–4.55 (m, 2H, phe-CαH, COCHHN), 4.40–4.09 (m, 6H, phe-CαH, COCHHN, COCHHN, N4am-C1HH, 2 × N1phpCl-CHH), 4.03–3.92 (m, 1H, N1phpCl-CHH), 3.92–3.71 (m, 5H, 2 × COCHHN, 3 × N1phpCl-CHH), 3.33 (d, J = 16.6 Hz, 1H, COCHHN), 3.21–2.99 (m, 3H, 2 × phe-CHH, N4am-C4HH), 2.98–2.79 (m, 4H, phe-CHH, N4am-C4HH, N4am-NH2), 2.50 (dd, J = 14.0, 8.7 Hz, 1H, phe-CHH), 2.37 (d, J = 13.9 Hz, 1H, N4am-C1HH), 1.86–1.70 (m, 2H, N4am-C2H2), 1.60–1.46 (m, 2H, N4am-C3H2). The NMR spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.Additional signals deriving from unknown impurities: 7.92 (s), 7.61 (s), 4.54–4.44 (m), 2.89 (s), 2.77 (s), 2.62 (t, J = 5.5 Hz), 1.31–1.24 (m).
DOI: 10.14272/jmnjvtccuubzil-gsvojqhpsa-n.1
title: (3S,6S)-1-(4-aminobutyl)-3,6-dibenzyl-10,13,16-tris(4-chlorobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexaone
title: InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/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/jmnjvtccuubzil-gsvojqhpsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/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 = 17.2 min (88%).
DOI: 10.14272/jmnjvtccuubzil-gsvojqhpsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jmnjvtccuubzil-gsvojqhpsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/focpxtjurbaqtf-consdprksa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C35H40N6O4/c36-18-10-9-17-30-34(44)39-31(19-27-20-37-29-16-8-7-15-28(27)29)35(45)41(22-26-13-5-2-6-14-26)24-33(43)40(23-32(42)38-30)21-25-11-3-1-4-12-25/h1-8,11-16,20,30-31,37H,9-10,17-19,21-24,36H2,(H,38,42)(H,39,44)/t30-,31-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/focpxtjurbaqtf-consdprksa-n.1
title: (3S,6S)-3-((1H-indol-3-yl)methyl)-6-(4-aminobutyl)-1,10-dibenzyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
title: InChI=1S/C35H40N6O4/c36-18-10-9-17-30-34(44)39-31(19-27-20-37-29-16-8-7-15-28(27)29)35(45)41(22-26-13-5-2-6-14-26)24-33(43)40(23-32(42)38-30)21-25-11-3-1-4-12-25/h1-8,11-16,20,30-31,37H,9-10,17-19,21-24,36H2,(H,38,42)(H,39,44)/t30-,31-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C35H40N6O4/c36-18-10-9-17-30-34(44)39-31(19-27-20-37-29-16-8-7-15-28(27)29)35(45)41(22-26-13-5-2-6-14-26)24-33(43)40(23-32(42)38-30)21-25-11-3-1-4-12-25/h1-8,11-16,20,30-31,37H,9-10,17-19,21-24,36H2,(H,38,42)(H,39,44)/t30-,31-/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/focpxtjurbaqtf-consdprksa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C35H40N6O4/c36-18-10-9-17-30-34(44)39-31(19-27-20-37-29-16-8-7-15-28(27)29)35(45)41(22-26-13-5-2-6-14-26)24-33(43)40(23-32(42)38-30)21-25-11-3-1-4-12-25/h1-8,11-16,20,30-31,37H,9-10,17-19,21-24,36H2,(H,38,42)(H,39,44)/t30-,31-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 609 [M+H]+, 631 [M+Na]+, 647 [M+K]+.
DOI: 10.14272/focpxtjurbaqtf-consdprksa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C35H40N6O4/c36-18-10-9-17-30-34(44)39-31(19-27-20-37-29-16-8-7-15-28(27)29)35(45)41(22-26-13-5-2-6-14-26)24-33(43)40(23-32(42)38-30)21-25-11-3-1-4-12-25/h1-8,11-16,20,30-31,37H,9-10,17-19,21-24,36H2,(H,38,42)(H,39,44)/t30-,31-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, methanol-d4, ppm): δ = 7.63 (d, J = 7.8 Hz, 1H, trp-CH), 7.39–7.16 (m, 13H, lys-NαH, trp-CH, trp-NαH, 10 × N1ph-CH), 7.15–7.00 (m, 4H, 3 × trp-CH, trp-NH), 5.50 (d, J = 14.8 Hz, 1H, COCHHN), 5.32 (dd, J = 10.2, 5.1 Hz, 1H, trp-CαH), 4.57 (d, J = 16.4 Hz, 1H, COCHHN), 4.40 (d, J = 18.1 Hz, 1H, N1ph-CHH), 4.17 (d, J = 16.6 Hz, 1H, COCHHN), 4.01 (d, J = 14.7 Hz, 1H, COCHHN), 3.88 (d, J = 15.4 Hz, 1H, N1ph-CHH), 3.74 (d, J = 15.4 Hz, 1H, N1ph-CHH), 3.67–3.61 (m, 1H, lys-CαH), 3.56 (d, J = 17.9 Hz, 1H, N1ph-CHH), 3.40–3.35 (m, 1H, trp-CHH), 3.20–3.11 (m, 1H, trp-CHH), 2.73 (dt, J = 12.5, 7.5 Hz, 1H, lys-CεHH), 2.63 (dt, J = 12.5, 7.7 Hz, 1H, lys-CεHH), 1.70–1.57 (m, 4H, lys-CγH2, lys-NH2), 1.43–1.36 (m, 2H, lys-CδH2), 1.08–0.99 (m, 2H, lys-CβH2).The NMR spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals from an additional isomer that is represented in about 20% the amount of the dominant isomer: 7.57 (d, J = 8.0 Hz, trp-CH), 7.51–6.86 (m, lys-NαH, 2 × trp-CH, trp-NαH, 10 × N1ph-CH), 6.83–6.79 (m, trp-CH), 6.45 (d, J = 7.5 Hz, trp-CH), 4.40–4.35 (m, lys-CαH), 4.72–3.97 (m, N1ph-CH2, 2 × COCH2N) 3.56–3.52 (m, trp-CHH), 3.33–3.29 (m, trp-CαH), 3.23 (dd, J = 17.5, 0.7 Hz, N1ph-CHH), 3.14–3.10 (m, trp-CHH), 2.95–2.78 (m, lys-CεH2), 2.44 (dd, J = 17.5, 1.2 Hz, N1ph-CHH), 1.83–1.10 (m, lys-CβH2, lys-CδH2, lys-NH2), 1.08–0.99 (m, lys-CγHH), 0.94–0.85 (m, lys-CγHH).
DOI: 10.14272/focpxtjurbaqtf-consdprksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C35H40N6O4/c36-18-10-9-17-30-34(44)39-31(19-27-20-37-29-16-8-7-15-28(27)29)35(45)41(22-26-13-5-2-6-14-26)24-33(43)40(23-32(42)38-30)21-25-11-3-1-4-12-25/h1-8,11-16,20,30-31,37H,9-10,17-19,21-24,36H2,(H,38,42)(H,39,44)/t30-,31-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, methanol-d4 [47.6 ppm], ppm): δ = 172.5 (Cq, CON), 171.4 (Cq, CON), 171.3 (Cq, CON), 171.1 (Cq, CON), 136.4 (Cq, trp-Car), 136.3 (Cq, N1ph-Car), 135.8 (Cq, N1ph-Car), 128.7 (+, 2 × N1ph-CarH), 128.4 (+, 4 × N1ph-CarH), 128.2 (+, 2 × N1ph-CarH), 127.6 (+, N1ph-CarH), 127.3 (+, N1ph-CarH), 126.5 (+, trp-CarH), 123.8 (Cq, trp-Car), 120.8 (+, trp-CarH), 118.4 (+, trp-CarH), 118.3 (+, trp-CarH), 110.7 (+, trp-CarH), 110.0 (Cq, trp-Car), 57.9 (+, lys-CαH), 53.3 (–, N1ph-CH2), 52.9 (–, COCH2N), 51.2 (–, COCH2N), 50.5 (+, trp-CαH), 46.5 (–, N1ph-CH2), 39.0 (–, lys-CεH2), 32.0 (–, lys-CβH2), 26.8 (–, lys-CδH2), 26.5 (–, trp-CH2), 22.4 (–, lys-CγH2). Additional signals deriving from trifluoroacetic acid: 161.15 (q, J = 35.2 Hz)The NMR spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Isolated signals from an additional isomer that is represented in about 20% the amount of the dominant isomer: 167.1 (Cq, CON), 166.6 (Cq, CON), 136.5 (Cq, Car), 135.1 (Cq, Car), 134.7 (Cq, Car), 128.6 (+, CarH), 128.3 (+, CarH), 128.2 (+, CarH), 127.8 (+, CarH), 127.7 (+, CarH), 127.4 (+, CarH), 124.7 (Cq, trp-Car), 121.3 (+, CarH), 118.8 (+, CarH), 117.8 (+, CarH), 111.0 (+, CarH), 107.4 (Cq, trp-Car), 56.3 (+, lys-CαH), 48.8 (–, COCH2N), 48.4–46.9 (trp-CarH, COCH2N, 2 × N1ph-CH2), 39.1 (–, lys-CεH2), 30.0 (–, trp-CH2), 26.7 (–, lys-CβH2), 26.6 (–, lys-CδH2), 22.3 (–, lys-CγH2).
DOI: 10.14272/focpxtjurbaqtf-consdprksa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C35H40N6O4/c36-18-10-9-17-30-34(44)39-31(19-27-20-37-29-16-8-7-15-28(27)29)35(45)41(22-26-13-5-2-6-14-26)24-33(43)40(23-32(42)38-30)21-25-11-3-1-4-12-25/h1-8,11-16,20,30-31,37H,9-10,17-19,21-24,36H2,(H,38,42)(H,39,44)/t30-,31-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/focpxtjurbaqtf-consdprksa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C35H40N6O4/c36-18-10-9-17-30-34(44)39-31(19-27-20-37-29-16-8-7-15-28(27)29)35(45)41(22-26-13-5-2-6-14-26)24-33(43)40(23-32(42)38-30)21-25-11-3-1-4-12-25/h1-8,11-16,20,30-31,37H,9-10,17-19,21-24,36H2,(H,38,42)(H,39,44)/t30-,31-/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 = 12.0 min (21%) and 12.2 min (70%).
DOI: 10.14272/vyvowdoxirckhy-xfsnfyknsa-o/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C63H68N8O6/c1-5-68(6-2)46-30-32-51-56(36-46)77-57-37-47(69(7-3)8-4)31-33-52(57)60(51)49-26-15-16-27-50(49)61(74)64-34-20-19-29-54-62(75)67-55(35-45-38-65-53-28-18-17-25-48(45)53)63(76)71(40-44-23-13-10-14-24-44)42-59(73)70(41-58(72)66-54)39-43-21-11-9-12-22-43/h9-18,21-28,30-33,36-38,54-55,65H,5-8,19-20,29,34-35,39-42H2,1-4H3,(H2-,64,66,67,72,74,75)/p+1/t54-,55-/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: 10.14272/vyvowdoxirckhy-xfsnfyknsa-o/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C63H68N8O6/c1-5-68(6-2)46-30-32-51-56(36-46)77-57-37-47(69(7-3)8-4)31-33-52(57)60(51)49-26-15-16-27-50(49)61(74)64-34-20-19-29-54-62(75)67-55(35-45-38-65-53-28-18-17-25-48(45)53)63(76)71(40-44-23-13-10-14-24-44)42-59(73)70(41-58(72)66-54)39-43-21-11-9-12-22-43/h9-18,21-28,30-33,36-38,54-55,65H,5-8,19-20,29,34-35,39-42H2,1-4H3,(H2-,64,66,67,72,74,75)/p+1/t54-,55-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 1034 [M+H]+, 1056 [M+Na]+.
DOI: 10.14272/vyvowdoxirckhy-xfsnfyknsa-o.1
title: N-(9-(2-((4-((2S,5S)-5-((1H-indol-3-yl)methyl)-7,10-dibenzyl-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/C63H68N8O6/c1-5-68(6-2)46-30-32-51-56(36-46)77-57-37-47(69(7-3)8-4)31-33-52(57)60(51)49-26-15-16-27-50(49)61(74)64-34-20-19-29-54-62(75)67-55(35-45-38-65-53-28-18-17-25-48(45)53)63(76)71(40-44-23-13-10-14-24-44)42-59(73)70(41-58(72)66-54)39-43-21-11-9-12-22-43/h9-18,21-28,30-33,36-38,54-55,65H,5-8,19-20,29,34-35,39-42H2,1-4H3,(H2-,64,66,67,72,74,75)/p+1/t54-,55-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C63H68N8O6/c1-5-68(6-2)46-30-32-51-56(36-46)77-57-37-47(69(7-3)8-4)31-33-52(57)60(51)49-26-15-16-27-50(49)61(74)64-34-20-19-29-54-62(75)67-55(35-45-38-65-53-28-18-17-25-48(45)53)63(76)71(40-44-23-13-10-14-24-44)42-59(73)70(41-58(72)66-54)39-43-21-11-9-12-22-43/h9-18,21-28,30-33,36-38,54-55,65H,5-8,19-20,29,34-35,39-42H2,1-4H3,(H2-,64,66,67,72,74,75)/p+1/t54-,55-/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) mass spectrometry (MS)
DOI: 10.14272/lzooztymucaxsv-consdprksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C35H38Cl2N6O4/c36-26-12-8-23(9-13-26)19-42-21-32(44)40-30(7-3-4-16-38)34(46)41-31(17-25-18-39-29-6-2-1-5-28(25)29)35(47)43(22-33(42)45)20-24-10-14-27(37)15-11-24/h1-2,5-6,8-15,18,30-31,39H,3-4,7,16-17,19-22,38H2,(H,40,44)(H,41,46)/t30-,31-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, methanol-d4 [47.6 ppm], ppm): δ = 172.4 (Cq, CON), 171.3 (Cq, CON), 171.2 (Cq, CON), 171.1 (Cq, CON), 136.4 (Cq, trp-Car), 135.3 (Cq, N1phCl-Car), 134.7 (Cq, N1phCl-Car), 133.5 (Cq, N1phCl-Car), 133.1 (Cq, N1phCl-Car), 129.8 (+, 2 × N1phCl-CarH), 128.8 (+, 2 × N1phCl-CarH), 128.3 (+, 2 × N1phCl-CarH), 128.2 (+, 2 × N1phCl-CarH), 128.1 (Cq, trp-Car), 123.8 (+, trp-CarH), 120.8 (+, trp-CarH), 118.4 (+, trp-CarH), 118.3 (+, trp-CarH), 110.7 (+, trp-CarH), 110.0 (Cq, trp-Car), 57.9 (+, lys-CαH), 53.3 (–, N1phCl-CH2), 52.2 (–, COCH2N), 50.7 (–, COCH2N), 50.5 (+, trp-CαH), 46.9 (–, N1phCl-CH2), 39.0 (–, lys-CεH2), 32.0 (–, lys-CβH2), 26.8 (–, lys-CδH2), 26.6 (–, trp-CH2), 22.4 (–, lys-CγH2). Spectrum contains signals from other isomers/unknown impuritites at 161.5, 129.5, 129.4, 128.0, 121.2, 39.1 ppm.
DOI: 10.14272/lzooztymucaxsv-consdprksa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C35H38Cl2N6O4/c36-26-12-8-23(9-13-26)19-42-21-32(44)40-30(7-3-4-16-38)34(46)41-31(17-25-18-39-29-6-2-1-5-28(25)29)35(47)43(22-33(42)45)20-24-10-14-27(37)15-11-24/h1-2,5-6,8-15,18,30-31,39H,3-4,7,16-17,19-22,38H2,(H,40,44)(H,41,46)/t30-,31-/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lzooztymucaxsv-consdprksa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C35H38Cl2N6O4/c36-26-12-8-23(9-13-26)19-42-21-32(44)40-30(7-3-4-16-38)34(46)41-31(17-25-18-39-29-6-2-1-5-28(25)29)35(47)43(22-33(42)45)20-24-10-14-27(37)15-11-24/h1-2,5-6,8-15,18,30-31,39H,3-4,7,16-17,19-22,38H2,(H,40,44)(H,41,46)/t30-,31-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 677 [M+H]+, 699 [M+Na]+, 715 [M+K]+.
DOI: 10.14272/lzooztymucaxsv-consdprksa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C35H38Cl2N6O4/c36-26-12-8-23(9-13-26)19-42-21-32(44)40-30(7-3-4-16-38)34(46)41-31(17-25-18-39-29-6-2-1-5-28(25)29)35(47)43(22-33(42)45)20-24-10-14-27(37)15-11-24/h1-2,5-6,8-15,18,30-31,39H,3-4,7,16-17,19-22,38H2,(H,40,44)(H,41,46)/t30-,31-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, methanol-d4, ppm): δ = 7.53 (dt, J = 7.9, 1.0 Hz, 1H, trp-CH), 7.27–7.16 (m, 7H, lys-NαH, trp-CH, trp-NαH, 4 × N1phCl-CH), 7.11–7.06 (m, 2H, 2 × N1phCl-CH), 7.02–6.90 (m, 6H, 3 × trp-CH, trp-NH, 2 × N1phCl-CH), 5.29 (d, J = 15.0 Hz, 1H, COCHHN), 5.22 (dd, J = 10.1, 5.1 Hz, 1H, trp-CαH), 4.46 (d, J = 16.7 Hz, 1H, COCHHN), 4.32 (d, J = 18.0 Hz, 1H, N1phCl-CHH), 4.08 (d, J = 16.7 Hz, 1H, COCHHN), 3.94 (d, J = 14.9 Hz, 1H, COCHHN), 3.78 (d, J = 15.3 Hz, 1H, N1phCl-CHH), 3.63 (d, J = 15.4 Hz, 1H, N1phCl-CHH), 3.57–3.48 (m, 1H, lys-CαH), 3.44 (d, J = 17.9 Hz, 1H, N1phCl-CHH), 3.30–3.23 (m, 1H, trp-CHH), 3.02 (dd, J = 14.8, 10.2 Hz, 1H, trp-CHH), 2.62 (dt, J = 14.9, 7.5 Hz, 1H, lys-CεHH), 2.53 (dt, J = 14.8, 7.4 Hz, 1H, lys-CεHH), 1.61–1.48 (m, 2H, lys-NH2), 1.31–1.25 (m, 2H, lys-CδH2), 0.98–0.90 (m, 3H, lys-CβH2, lys-CγHH), 0.84–0.75 (m, 1H, lys-CγHH).Spectrum contains signals from other isomers/unknown impuritites at 7.44–7.34 (m), 6.69 (d, J = 8.1 Hz), 6.18 (d, J = 8.1 Hz), 5.09 (d, J = 8.2 Hz), 4.93–4.81 (m), 3.18–3.16 (m), 2.87–2.70 (m), 2.08 (q, J = 7.5 Hz), 1.93 (d, J = 6.3 Hz), 1.84 (s), 1.76–1.65 (m), 1.13–1.03 ppm (m).
DOI: 10.14272/lzooztymucaxsv-consdprksa-n.1
title: (3S,6S)-3-((1H-indol-3-yl)methyl)-6-(4-aminobutyl)-1,10-bis(4-chlorobenzyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
title: InChI=1S/C35H38Cl2N6O4/c36-26-12-8-23(9-13-26)19-42-21-32(44)40-30(7-3-4-16-38)34(46)41-31(17-25-18-39-29-6-2-1-5-28(25)29)35(47)43(22-33(42)45)20-24-10-14-27(37)15-11-24/h1-2,5-6,8-15,18,30-31,39H,3-4,7,16-17,19-22,38H2,(H,40,44)(H,41,46)/t30-,31-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C35H38Cl2N6O4/c36-26-12-8-23(9-13-26)19-42-21-32(44)40-30(7-3-4-16-38)34(46)41-31(17-25-18-39-29-6-2-1-5-28(25)29)35(47)43(22-33(42)45)20-24-10-14-27(37)15-11-24/h1-2,5-6,8-15,18,30-31,39H,3-4,7,16-17,19-22,38H2,(H,40,44)(H,41,46)/t30-,31-/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/lzooztymucaxsv-consdprksa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C35H38Cl2N6O4/c36-26-12-8-23(9-13-26)19-42-21-32(44)40-30(7-3-4-16-38)34(46)41-31(17-25-18-39-29-6-2-1-5-28(25)29)35(47)43(22-33(42)45)20-24-10-14-27(37)15-11-24/h1-2,5-6,8-15,18,30-31,39H,3-4,7,16-17,19-22,38H2,(H,40,44)(H,41,46)/t30-,31-/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lzooztymucaxsv-consdprksa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C35H38Cl2N6O4/c36-26-12-8-23(9-13-26)19-42-21-32(44)40-30(7-3-4-16-38)34(46)41-31(17-25-18-39-29-6-2-1-5-28(25)29)35(47)43(22-33(42)45)20-24-10-14-27(37)15-11-24/h1-2,5-6,8-15,18,30-31,39H,3-4,7,16-17,19-22,38H2,(H,40,44)(H,41,46)/t30-,31-/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 = 13.8 min (88%).
DOI: 10.14272/adnnthjmnmtjmb-xfsnfyknsa-o/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C63H66Cl2N8O6/c1-5-70(6-2)46-28-30-51-56(34-46)79-57-35-47(71(7-3)8-4)29-31-52(57)60(51)49-16-9-10-17-50(49)61(76)66-32-14-13-19-54-62(77)69-55(33-43-36-67-53-18-12-11-15-48(43)53)63(78)73(38-42-22-26-45(65)27-23-42)40-59(75)72(39-58(74)68-54)37-41-20-24-44(64)25-21-41/h9-12,15-18,20-31,34-36,54-55,67H,5-8,13-14,19,32-33,37-40H2,1-4H3,(H2-,66,68,69,74,76,77)/p+1/t54-,55-/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 1102 [M+H]+, 1124 [M+Na]+, 1140 [M+K]+.
DOI: 10.14272/adnnthjmnmtjmb-xfsnfyknsa-o.1
title: N-(9-(2-((4-((2S,5S)-5-((1H-indol-3-yl)methyl)-7,10-bis(4-chlorobenzyl)-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/C63H66Cl2N8O6/c1-5-70(6-2)46-28-30-51-56(34-46)79-57-35-47(71(7-3)8-4)29-31-52(57)60(51)49-16-9-10-17-50(49)61(76)66-32-14-13-19-54-62(77)69-55(33-43-36-67-53-18-12-11-15-48(43)53)63(78)73(38-42-22-26-45(65)27-23-42)40-59(75)72(39-58(74)68-54)37-41-20-24-44(64)25-21-41/h9-12,15-18,20-31,34-36,54-55,67H,5-8,13-14,19,32-33,37-40H2,1-4H3,(H2-,66,68,69,74,76,77)/p+1/t54-,55-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C63H66Cl2N8O6/c1-5-70(6-2)46-28-30-51-56(34-46)79-57-35-47(71(7-3)8-4)29-31-52(57)60(51)49-16-9-10-17-50(49)61(76)66-32-14-13-19-54-62(77)69-55(33-43-36-67-53-18-12-11-15-48(43)53)63(78)73(38-42-22-26-45(65)27-23-42)40-59(75)72(39-58(74)68-54)37-41-20-24-44(64)25-21-41/h9-12,15-18,20-31,34-36,54-55,67H,5-8,13-14,19,32-33,37-40H2,1-4H3,(H2-,66,68,69,74,76,77)/p+1/t54-,55-/m0/s1). The datasets from the following experiments are available: high-performance liquid chromatography (HPLC) mass spectrometry (MS)
DOI: 10.14272/adnnthjmnmtjmb-xfsnfyknsa-o/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C63H66Cl2N8O6/c1-5-70(6-2)46-28-30-51-56(34-46)79-57-35-47(71(7-3)8-4)29-31-52(57)60(51)49-16-9-10-17-50(49)61(76)66-32-14-13-19-54-62(77)69-55(33-43-36-67-53-18-12-11-15-48(43)53)63(78)73(38-42-22-26-45(65)27-23-42)40-59(75)72(39-58(74)68-54)37-41-20-24-44(64)25-21-41/h9-12,15-18,20-31,34-36,54-55,67H,5-8,13-14,19,32-33,37-40H2,1-4H3,(H2-,66,68,69,74,76,77)/p+1/t54-,55-/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 = 16.6 min (91%).