cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/qnhxeqkamfhkso-gmqqytkmsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-25-29(38)34-26(17-22-18-32-24-14-8-7-12-23(22)24)31(40)35(19-21-10-5-4-6-11-21)20-28(37)36-16-9-15-27(36)30(39)33-25/h4-8,10-12,14,18,25-27,32H,2-3,9,13,15-17,19-20H2,1H3,(H,33,39)(H,34,38)/t25-,26-,27+/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 = 10.6 min (&gt;99%).
DOI: 10.14272/qnhxeqkamfhkso-gmqqytkmsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-25-29(38)34-26(17-22-18-32-24-14-8-7-12-23(22)24)31(40)35(19-21-10-5-4-6-11-21)20-28(37)36-16-9-15-27(36)30(39)33-25/h4-8,10-12,14,18,25-27,32H,2-3,9,13,15-17,19-20H2,1H3,(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qnhxeqkamfhkso-gmqqytkmsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-25-29(38)34-26(17-22-18-32-24-14-8-7-12-23(22)24)31(40)35(19-21-10-5-4-6-11-21)20-28(37)36-16-9-15-27(36)30(39)33-25/h4-8,10-12,14,18,25-27,32H,2-3,9,13,15-17,19-20H2,1H3,(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ozjsfxfqyyvxcc-llvunyeqsa-n.1
title: (9S,12S,14aR,23S,26S,28aR)-9,23-bis((1H-indol-3-yl)methyl)-7,21-dibenzyl-12,26-dibutylicosahydrodipyrrolo[1,2-a:1',2'-m][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,11,14,19,22,25,28-octaone
title: InChI=1S/C62H74N10O8/c1-3-5-25-49-57(75)67-51(33-43-35-63-47-27-15-13-23-45(43)47)61(79)69(37-41-19-9-7-10-20-41)40-56(74)72-32-18-30-54(72)60(78)66-50(26-6-4-2)58(76)68-52(34-44-36-64-48-28-16-14-24-46(44)48)62(80)70(38-42-21-11-8-12-22-42)39-55(73)71-31-17-29-53(71)59(77)65-49/h7-16,19-24,27-28,35-36,49-54,63-64H,3-6,17-18,25-26,29-34,37-40H2,1-2H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)/t49-,50-,51-,52-,53+,54+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C62H74N10O8/c1-3-5-25-49-57(75)67-51(33-43-35-63-47-27-15-13-23-45(43)47)61(79)69(37-41-19-9-7-10-20-41)40-56(74)72-32-18-30-54(72)60(78)66-50(26-6-4-2)58(76)68-52(34-44-36-64-48-28-16-14-24-46(44)48)62(80)70(38-42-21-11-8-12-22-42)39-55(73)71-31-17-29-53(71)59(77)65-49/h7-16,19-24,27-28,35-36,49-54,63-64H,3-6,17-18,25-26,29-34,37-40H2,1-2H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)/t49-,50-,51-,52-,53+,54+/m0/s1). The datasets from the following experiments are available: mass spectrometry (MS) high-performance liquid chromatography (HPLC)
DOI: 10.14272/qnhxeqkamfhkso-gmqqytkmsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-25-29(38)34-26(17-22-18-32-24-14-8-7-12-23(22)24)31(40)35(19-21-10-5-4-6-11-21)20-28(37)36-16-9-15-27(36)30(39)33-25/h4-8,10-12,14,18,25-27,32H,2-3,9,13,15-17,19-20H2,1H3,(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 9.06 (s, 1H, trp-NH), 7.62 (d, J = 7.7 Hz, 1H, trp-CH), 7.41–7.21 (m, 5H, trp-CH, 4 × N1ph-CH), 7.10–6.98 (m, 4H, 3 × trp-CH, N1ph-CH), 6.91 (d, J = 10.4 Hz, 1H, trp-NαH), 5.69 (d, J = 7.5 Hz, 1H, nle-NαH), 5.52 (d, J = 15.4 Hz, 1H, COCHHN), 5.20 (dt, J = 10.2, 5.0 Hz, 1H, trp‑CαH), 4.24 (dd, J = 10.4, 7.9 Hz, 1H, pro‑CαH), 4.00 (d, J = 17.7 Hz, 1H, N1ph-C1HH), 3.83 (d, J = 15.4 Hz, 1H, COCHHN), 3.65 (d, J = 17.8 Hz, 1H, N1ph-C1HH), 3.51 (q, J = 7.2 Hz, 1H, nle-CαH), 3.35 (dd, J = 14.8, 5.1 Hz, 1H, trp-CHH), 3.29–3.18 (m, 2H, pro-CδH2), 3.01 (dd, J = 14.9, 9.9 Hz, 1H, trp-CHH), 2.26–2.19 (m, 1H, pro‑CβHH), 2.04–1.99 (m, 1H, pro-CγHH), 1.82–1.73 (m, 2H, pro‑CβHH, pro-CγHH), 1.17–1.08 (m, 2H, nle-CγHH, nle-CδHH), 1.03–0.97 (m, 2H, nle-CβH2), 0.93–0.88 (m, 1H, nle-CγHH), 0.85–0.75 (m, 4H, nle-CδHH, nle-CH3). The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of additional isomers, whereby isomer “(2)” and “(3)” are represented in about one quarter the amount of the dominant isomer: 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 9.17–9.10 (m, trp(2)-NH, trp(3)-NH), 7.70 (d, J = 7.9 Hz, trp(2)-CH), 7.62 (d, J = 7.7 Hz, trp(3)-CH), 7.46–7.21 (m, nle(2)-NαH, trp(2)-CH, trp(3)-CH, 4 × N1ph(2)-CH, 4 × N1ph(3)-CH), 7.19–6.96 (m, nle(3)-NαH, 2 × trp(3)-CH, 2 × trp(3)-CH, N1ph(2)-CH, N1ph(3)-CH), 6.91 (d, J = 10.4 Hz, trp(2)-CH, trp(3)-CH), 6.61 (d, J = 10.7 Hz, trp(2)-NαH), 6.41 (d, J = 7.1 Hz, trp(3)-NαH), 5.41 (d, J = 14.9 Hz, (2)-COCHHN), 4.97 (d, J = 18.0 Hz, (3)-COCHHN), 4.79 (d, J = 7.7 Hz, pro(2)‑CαH), 4.73–4.61 (m, trp(3)‑CαH, trp(2)‑CαH, N1ph(2)-CHH), 4.53–4.45 (m, nle(3)-CαH), 4.35 (d, J = 18.3 Hz, (3)-COCHHN), 4.20–4.08 (m, pro(3)‑CαH, N1ph(2)-CHH, N1ph(3)-CHH), 3.90 (t, J = 7.5 Hz, nle(2)-CαH), 3.73 (d, J = 13.9 Hz, N1ph(3)-CHH), 3.47–3.38 (m, pro(3)-CδH2, (2)-COCHHN), 3.29–3.18 (m, pro(2)-CδH2, trp(2)-CH2), 3.01 (dd, J = 14.9, 9.9 Hz, trp(3)-CH2), 2.26–2.19 (m, pro(3)‑CγH2), 2.17–2.06 (m, nle(2)-CβHH, pro(2)-CγHH), 1.92–1.87 (m, pro(2)-CγHH, nle(2)-CδHH), 1.85–1.73 (m, nle(2)-CβHH, nle(3)-CδHH, pro(2)‑CβH2, pro(3)‑CβH2), 1.71–1.54 (m, nle(3)-CβHH), 1.53–1.45 (m, nle(3)-CδHH), 1.43–1.16 (m, nle(3)-CβHH, nle(1)-CδHH, nle(2)-CγH2), 1.17–1.08 (m, nle(3)-CγHH, nle(2)-CδHH), 1.03–0.97 (m, nle(3)-CγHH), 0.81 (t, J = 7.3 Hz, nle(2)-CH3, nle(3)-CH3).
DOI: 10.14272/qnhxeqkamfhkso-gmqqytkmsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-25-29(38)34-26(17-22-18-32-24-14-8-7-12-23(22)24)31(40)35(19-21-10-5-4-6-11-21)20-28(37)36-16-9-15-27(36)30(39)33-25/h4-8,10-12,14,18,25-27,32H,2-3,9,13,15-17,19-20H2,1H3,(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (500 MHz, acetonitrile, ppm): δ = 174.7 (Cq, CO), 171.8 (Cq, CO), 170.8 (Cq, CO), 170.1 (Cq, CO), 138.8 (Cq, N1ph-Car), 137.1 (Cq, trp-Car), 129.3 (+, 2 × N1ph-CH), 128.9 (Cq, trp-Car), 128.6 (+, 2 × N1ph-CH), 128.6 (+, N1ph-CH), 124.8 (+, trp-CH), 122.0 (+, trp-CH), 119.7 (+, trp-CH), 119.5 (+, trp-CH), 112.0 (+, trp-CH), 111.8 (Cq, trp-Car), 63.7 (+, pro-CαH), 58.8 (+, nle-CαH), 52.5 (–, N1ph-COCH2N ), 51.0 (+, trp-CαH), 49.3 (–, N1ph-C1H2), 46.5 (–, pro-CδH2), 34.1 (–, nle-CβH2), 28.9 (–, nle-CγH2), 28.0 (–, trp-CH2), 27.6 (–, pro-CβH2), 26.0 (–, pro-CγH2), 22.9 (–, nle-CδH2), 14.1 (+, nle-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of additional isomers, whereby isomer “(2)” and “(3)” are represented in about one quarter the amount of the dominant isomer: 13C NMR (500 MHz, acetonitrile, ppm): δ = 175.2 (Cq, (2)-CON), 174.8 (Cq, (3)-CON), 173.4 (Cq, (2)-CON), 173.3 (Cq, (3)-CON), 172.2 (Cq, (2)-CON), 172.1 (Cq, (3)-CON), 170.8 (Cq, (2)-CON, (3)-CON), 138.8 (Cq, N1ph(2)-Car), 138.4 (Cq, N1ph(3)-Car), 137.3 (Cq, trp(2)-Car), 137.1 (Cq, trp(3)-Car), 130.0 (Cq, trp(2)-Car, trp(3)-Car), 129.4 (+, 2 × N1ph(2)-CH), 129.2 (+, 2 × N1ph(3)-CH), 128.7 (+, 2 × N1ph(2)-CH), 128.5 (+, 2 × N1ph(3)-CH), 128.1 (+, N1ph(2)-CH), 127.5 (+, N1ph(3)-CH), 125.0 (+, trp(2)-CH), 124.8 (+, trp(3)-CH), 122.7 (+, trp(2)-CH), 122.2 (+, trp(3)-CH), 120.2 (+, trp(2)-CH), 119.7 (+, trp(3)-CH), 119.5 (+, trp(2)-CH), 119.2 (+, trp(3)-CH), 112.5 (+, trp(2)-CH), 112.1 (Cq, trp(2)-Car), 112.0 (+, trp(3)-CH), 110.1 (Cq, trp(3)-Car), 60.4 (+, pro(2)-CαH), 60.1 (+, nle(2)-CαH), 54.4 (+, pro(3)-CαH), 53.7 (+, trp(2)-CαH), 53.1 (+, trp(3)-CαH), 51.7 (–, (3)-COCH2N), 50.7 (–, N1ph(2)-CH2), 50.0 (–, N1ph(3)-CH2), 49.6 (–, (2)-COCH2N), 49.5 (+, nle(3)-CαH), 48.2 (–, pro(3)-CδH2), 45.5 (–, pro(2)-CδH2), 33.8 (–, nle(2)-CβH2), 31.1 (–, nle(3)-CβH2), 30.6 (–, trp(3)-CH2), 30.1 (–, nle(2)-CγH2), 28.7 (–, nle(3)-CγH2), 28.1 (–, trp(2)-CH2), 25.3 (–, pro(2)-CβH2), 24.6 (–, pro(3)-CβH2), 23.2 (–, pro(2)-CγH2), 23.1 (–, pro(3)-CγH2), 23.0 (–, nle(3)-CδH2), 22.8 (–, nle(2)-CδH2), 14.2 (+, nle(2)-CH3), 14.1 (+, nle(3)-CH3).
DOI: 10.14272/ywqidxiqukylgz-yipnqbbmsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/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 = 13.5 min (&gt;99%).
DOI: 10.14272/ywqidxiqukylgz-yipnqbbmsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ywqidxiqukylgz-yipnqbbmsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, dimethyl sulfoxide-d6, ppm): δ = 10.84–10.76 (m, 1H, trp-NH), 8.22 (d, J = 5.9 Hz, 1H, nle-NαH), 7.62–7.49 (m, 2H, phe-NαH, trp-NαH), 7.40 (d, J = 8.1 Hz, 1H, trp-CH), 7.36–7.15 (m, 6H, 5 × phe-CH, trp-CH), 7.08–7.00 (m, 1H, trp-CH), 7.00–6.92 (m, 1H, trp-CH), 6.81 (d, J = 2.1 Hz, 1H, trp-CH), 4.85 (d, J = 7.8 Hz, 1H, pro-CαH), 4.69–4.61 (m, 1H, phe-CαH), 4.32–4.25 (m, 1H, trp-CαH), 3.71 (q, J = 7.4 Hz, 1H, nle-CαH), 3.49–3.26 (m, 2H, pro-CδH2), 3.05–2.96 (m, 1H, phe-CHH), 2.93–2.85 (m, 1H, phe-CHH), 2.75–2.66 (m, 1H, trp-CHH), 2.65–2.59 (m, 1H, trp-CHH), 2.29–2.18 (m, 1H, pro-CβHH), 2.17–2.09 (m, 1H, pro-CβHH), 1.86–1.74 (m, 1H, pro-CγHH), 1.66–1.56 (m, 2H, nle-CβHH, pro-CγHH), 1.54–1.45 (m, 1H, nle-CβHH), 1.28–1.16 (m, 3H, nle-CγH2, nle-CδHH), 1.12–1.03 (m, 1H, nle-CδHH), 0.79 (t, J = 7.0 Hz, 3H, nle-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of the additional isomer “(2)” which is represented in about half the amount of the dominant isomer: 1H NMR (500 MHz, dimethyl sulfoxide-d6, ppm): δ = 10.84–10.76 (m, trp(2)-NH), 8.14 (d, J = 9.8 Hz, nle(2)-NαH), 7.62–7.49 (m, trp(2)-CH), 7.44–7.37 (m, phe(2)-NαH), 7.36–7.15 (m, 5 × phe(2)-CH, trp(2)-CH, trp(2)-NαH), 7.08–6.88 (m, 3 × trp(2)-CH), 4.54 (d, J = 8.4 Hz, pro(2)-CαH), 4.51–4.46 (m, phe(2)-CαH), 4.38 (t, J = 10.0 Hz, trp(2)-CαH), 4.22–4.08 (m, nle(2)-CαH), 3.49–3.26 (m, pro(2)-CδH2, trp(2)-CHH), 3.25–3.18 (m, phe(2)-CHH), 3.05–2.96 (m, phe(2)-CHH), 2.80 (dd, J = 14.5, 10.7 Hz, trp(2)-CHH), 2.17–2.09 (m, pro(2)-CβHH), 1.91–1.74 (m, pro(2)-CβHH, pro(2)-CγH2), 1.42–1.33 (m, nle(2)-CβHH), 1.12–1.03 (m, nle(2)-CβHH), 0.98–0.84 (m, nle(2)-CγH2), 0.73–0.67 (m, nle(2)-CδHH), 0.64 (t, J = 7.3 Hz, nle(2)-CH3), 0.60–0.54 (m, nle(2)-CδHH).
DOI: 10.14272/ywqidxiqukylgz-yipnqbbmsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, dimethyl sulfoxide-d6, ppm): δ = 173.7 (Cq, CONH), 172.3 (Cq, CONH), 171.9 (Cq, CONH), 168.9 (Cq, CONH), 137.2 (Cq, phe-Car), 136.0 (Cq, trp-Car), 129.1 (Cq, trp-Car), 128.9 (+, 2 × phe-CH), 128.2 (+, 2 × phe-CH), 126.6 (+, phe-CH), 122.7 (+, trp-CH), 120.9 (+, trp-CH), 118.2 (+, trp-CH), 118.0 (+, trp-CH), 111.4 (+, trp-CH), 110.2 (Cq, trp-Car), 58.6 (+, pro-CαH), 57.9 (+, nle-CαH), 56.8 (+, phe-CαH), 56.2 (+, trp-CαH), 47.7 (–, pro-CδH2), 37.2 (–, phe-CH2), 32.3 (–, pro-CβH2), 29.3 (–, nle-CβH2), 27.5 (–, nle-CδH2), 27.2 (–, trp-CH2), 21.8 (–, nle-CγH2), 20.2 (pro-CγH2), 13.8 (+, nle-CH3).The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given. Signals of the additional isomer “(2)” which is represented in about half the amount of the dominant isomer: 13C NMR (125 MHz, dimethyl sulfoxide-d6, ppm): δ = 173.2 (Cq, (2)-CON), 172.5 (Cq, (2)-CON), 172.3 (Cq, (2)-CON), 169.3 (Cq, (2)-CON), 137.6 (Cq, phe(2)-Car), 136.4 (Cq, trp(2)-Car), 128.5 (+, 2 × phe(2)-CH), 128.3 (Cq, trp(2)-Car), 127.2 (+,phe(2)-CH), 124.0 (+, trp(2)-CH), 120.9 (+, trp(2)-CH), 118.4 (+, trp(2)-CH), 118.3 (+, trp(2)-CH), 111.5 (+, trp(2)-CH), 110.2. (Cq, trp(2)-Car), 58.3 (+, phe(2)-CαH), 58.0 (+, pro(2)-CαH), 56.7 (+, nle(2)-CαH), 48.1 (–, pro(2)-CδH2), 46.4 (+, trp(2)-CαH), 34.2 (–, phe(2)-CH2), 32.2 (–, pro(2)-CβH2), 29.9 (–, nle(2)-CβH2), 26.9 (–, nle(2)-CδH2), 26.6 (–, trp(2)-CH2), 21.5 (–, nle(2)-CγH2), 21.0 (–, pro(2)-CγH2), 13.8 (+, nle(2)-CH3).
DOI: 10.14272/ywqidxiqukylgz-yipnqbbmsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 544 [M+H]+, 566 [M+Na]+, 583 [M+K]+.
DOI: 10.14272/ywqidxiqukylgz-yipnqbbmsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ywqidxiqukylgz-yipnqbbmsa-n.1
title: (3S,6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-9-benzyl-3-butyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C31H37N5O4/c1-2-3-13-24-28(37)34-25(18-21-19-32-23-14-8-7-12-22(21)23)29(38)35-26(17-20-10-5-4-6-11-20)31(40)36-16-9-15-27(36)30(39)33-24/h4-8,10-12,14,19,24-27,32H,2-3,9,13,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t24-,25-,26-,27+/m0/s1). The datasets from the following experiments are available: mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-performance liquid chromatography (HPLC) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/guynejrkdrzddg-xsdieeqysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C25H33N5O5/c1-14(2)10-19-25(35)30-9-5-8-21(30)24(34)29-20(13-31)23(33)27-18(22(32)28-19)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-21,26,31H,5,8-11,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t18-,19-,20-,21+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/guynejrkdrzddg-xsdieeqysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H33N5O5/c1-14(2)10-19-25(35)30-9-5-8-21(30)24(34)29-20(13-31)23(33)27-18(22(32)28-19)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-21,26,31H,5,8-11,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t18-,19-,20-,21+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, dimethyl sulfoxide-d6, ppm) δ = 10.9 (bs, 1H, trp-NH), 8.14 (d, J = 9.9 Hz, 1H, ser-NαH), 7.33 (d, J = 7.8 Hz, 1H, trp-NαH), 6.99–6.95 (m, 2H, 2 × trp-CH), 6.93 (tt, J = 7.6, 1.0 Hz, 1H, trp-CH), 6.67 (d, J = 4.2 Hz, 1H, leu-NαH), 6.56 (td, J = 7.4, 1.0 Hz, 1H, trp-CH), 6.49 (d, J = 7.7 Hz, 1H, trp-CH), 4.68 (dt, J = 9.8, 6.2 Hz, 1H, ser-CαH), 4.44 (d, J = 8.6 Hz, 1H, trp‑CαH), 4.26 (d, J = 8.3 Hz, 1H, pro‑CαH), 3.69 (dd, J = 11.1, 6.0 Hz, 1H, ser-CHH), 3.44 (dd, J = 11.1, 6.5 Hz, 1H, ser-CHH), 3.34–3.19 (m, 3H, leu-CαH, pro-CδH2), 2.65–2.57 (m, 1H,trp-CHH), 2.46–2.39 (m, 1H,trp-CHH), 2.04–1.93 (m, 1H, pro-CβHH), 1.91–1.84 (m, 1H, pro-CβHH), 1.84–1.75 (m, 1H, pro-CγHH), 1.70–1.62 (m, 1H, pro-CγHH), 1.42–1.25 (m, 2H, leu-CH, leu-CHH), 1.13–1.07 (m, 1H, leu-CHH), 0.78 (d, J = 6.4 Hz, 3H, leu-CH3), 0.69 (d, J = 6.4 Hz, 3H, leu-CH3).Missing protons: (1H, ser-OH)The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.
DOI: 10.14272/guynejrkdrzddg-xsdieeqysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H33N5O5/c1-14(2)10-19-25(35)30-9-5-8-21(30)24(34)29-20(13-31)23(33)27-18(22(32)28-19)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-21,26,31H,5,8-11,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t18-,19-,20-,21+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, dimethyl sulfoxide, ppm) δ = 171.8 (Cq, CO), 170.8 (Cq, CO), 170.1 (Cq, CO), 169.2 (Cq, CO), 136.5 (Cq, trp-Car), 129.7 (Cq, trp-Car), 128.8 (+, trp-CarH), 128.0 (+, trp-CarH), 124.4 (+, trp-CarH), 118.2 (+, trp-CarH), 111.4 (Cq, trp-Car), 108.9 (+, trp-CarH), 61.2 (+, trp-CαH), 60.8 (–, ser-CH2), 57.7 (+, pro-CαH), 55.6 (+ leu-CαH), 50.2 (+, ser-CαH), 47.8 (–, pro-CδH2), 37.6 (–, leu-CH2), 34.8 (–, trp-CH2), 31.8 (–, pro-CβH2), 23.9 (+, leu-CH), 22.9 (+, leu-CH3), 21.9 (+, leu-CH3), 20.9 (–, pro-CγH2). The spectrum contains multiple signal sets. Chemical shifts of the most prominent isomer are given.Impurity (TFA): 158.3 (q, J = 36.1 Hz)
DOI: 10.14272/guynejrkdrzddg-xsdieeqysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C25H33N5O5/c1-14(2)10-19-25(35)30-9-5-8-21(30)24(34)29-20(13-31)23(33)27-18(22(32)28-19)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-21,26,31H,5,8-11,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t18-,19-,20-,21+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 484 [M+H]+, 506 [M+Na]+, 522 [M+K]+.
DOI: 10.14272/guynejrkdrzddg-xsdieeqysa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C25H33N5O5/c1-14(2)10-19-25(35)30-9-5-8-21(30)24(34)29-20(13-31)23(33)27-18(22(32)28-19)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-21,26,31H,5,8-11,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t18-,19-,20-,21+/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 = 12.6 min (98%).
DOI: 10.14272/guynejrkdrzddg-xsdieeqysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C25H33N5O5/c1-14(2)10-19-25(35)30-9-5-8-21(30)24(34)29-20(13-31)23(33)27-18(22(32)28-19)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-21,26,31H,5,8-11,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t18-,19-,20-,21+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/guynejrkdrzddg-xsdieeqysa-n.1
title: (3S,6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-3-(hydroxymethyl)-9-isobutyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C25H33N5O5/c1-14(2)10-19-25(35)30-9-5-8-21(30)24(34)29-20(13-31)23(33)27-18(22(32)28-19)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-21,26,31H,5,8-11,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t18-,19-,20-,21+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C25H33N5O5/c1-14(2)10-19-25(35)30-9-5-8-21(30)24(34)29-20(13-31)23(33)27-18(22(32)28-19)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-21,26,31H,5,8-11,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,34)/t18-,19-,20-,21+/m0/s1). The datasets from the following experiments are available: 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) mass spectrometry (MS) high-performance liquid chromatography (HPLC)
DOI: 10.14272/vbduasdyccgkqx-hzfuhodcsa-n/chmo0000470
title: mass spectrometry (MS) ()
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 mass spectrometry (MS) MS (m/z, MALDI-TOF): 558 [M+H]+.
DOI: 10.14272/vbduasdyccgkqx-hzfuhodcsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
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--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vbduasdyccgkqx-hzfuhodcsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H 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 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 9.55 (s, 1H, trp-NH), 7.65 (d, J = 6.8 Hz, 1H, phe-NαH), 7.59 (d, J = 7.9 Hz, 1H, trp-CH), 7.40–7.33 (m, 2H, 2 × trp-CH), 7.28–7.20 (m, 4H, 3 × phe-CH, trp-NαH), 7.17–7.08 (m, 3H, 2 × phe-CH, trp-CH), 7.04 (t, J = 7.5 Hz, 1H, trp-CH), 4.75–4.68 (m, 1H, phe-CαH), 4.66 (dd, J = 8.7, 3.6 Hz, 1H, pro-CαH), 4.29–4.19 (m, 1H, trp-CαH), 4.04 (d, J = 17.1 Hz, 1H, N4m-COCHHN), 3.91 (d, J = 17.1 Hz, 1H, N4m-COCHHN), 3.53–3.45 (m, 1H, N4m-C1HH), 3.42–3.31 (m, 2H, pro-CδH2), 3.31–3.18 (m, 2H, trp-CH2), 2.97–2.82 (m, 3H, phe-CH2, N4m-C1HH), 2.01–1.95 (m, 1H, pro-CβHH), 1.86–1.73 (m, 2H, pro-CβHH, N4m-C2HH), 1.71–1.65 (m, 1H, pro-CγHH), 1.62–1.51 (m, 2H, pro-CγHH, N4m-C2HH), 1.37–1.26 (m, 2H, N4m-C3HH, N4m-C4HH), 1.26–1.11 (m, 2H, N4m-C3HH, N4m-C4HH), 0.93–0.89 (t, J = 7.1 Hz, 3H, 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: 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 9.40–9.34 (m, trp(2)-NH), 7.62–7.48 (m, trp(2)-CH, trp(2)-NαH), 7.40–7.30 (m, 2 × trp(2)-CH), 7.29–7.17 (m, 3 × phe(2)-CH, phe(2)-NαH), 7.17–7.08 (m, 2 × phe(2)-CH, 2 × trp(2)-CH), 7.04 (t, J = 7.5 Hz, trp(2)-CH), 4.75–4.68 (m, phe(2)-CαH), 4.48 (dd, J = 8.3, 5.7 Hz, pro(2)-CαH), 4.39 (dd, J = 8.9, 6.1 Hz, trp(2)-CαH), 4.19–4.14 (m, (2)-COCHHN), 3.42–3.16 (m, pro(2)-CδH2, trp(2)-CH2, N4m(2)-C1HH, (2)-COCHHN), 3.16–3.07 (m, phe(2)-CHH), 3.05–2.99 (m, phe(2)-CHH), 2.74–2.65 (m, 1H, N4m(2)-C1HH), 2.01–1.88 (m, pro(2)-CβHH), 1.86–1.73 (m, pro(2)-CβHH), 1.49–1.40 (m, 2H, pro(2)-CγH2), 1.37–1.26 (m, N4m(2)-C2H2), 1.26–1.11 (m, N4m(2)-C3HHN4m(2)-C4HH), 0.93–0.89 (m, N4m(2)-C3HH, N4m(2)-C4HH), 0.76 (t, J = 7.1 Hz, N4m(2)-CH3).