cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7270329
title: Trajectories from "A glutamine-based single ɑ-helix scaffold to target globular proteins" Escobedo et al. 2022

description: Trajectories from the manuscript "A glutamine-based single ɑ-helix scaffold to target globular proteins" Escobedo et al. 2022. https://www.biorxiv.org/content/10.1101/2022.05.06.490931v1
DOI: 10.5281/zenodo.7270328
title: Trajectories from "A glutamine-based single ɑ-helix scaffold to target globular proteins" Escobedo et al. 2022

description: Trajectories from the manuscript "A glutamine-based single ɑ-helix scaffold to target globular proteins" Escobedo et al. 2022. https://www.biorxiv.org/content/10.1101/2022.05.06.490931v1
DOI: 10.14272/gapcmyihvrfisc-uhfffaoysa-n.1
title: N-(5-amino-2-methoxyphenyl)formamide
title: InChI=1S/C8H10N2O2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-5H,9H2,1H3,(H,10,11)

description: This dataset contains experimental data from a sample (N-(5-amino-2-methoxyphenyl)formamide, InChI=1S/C8H10N2O2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-5H,9H2,1H3,(H,10,11)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gapcmyihvrfisc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(5-amino-2-methoxyphenyl)formamide)
title: InChI=1S/C8H10N2O2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-5H,9H2,1H3,(H,10,11)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, pm) δ = 159.8, 142.5, 139.9, 127.5, 112.7, 108.9, 107.1, 56.5.
DOI: 10.14272/gapcmyihvrfisc-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (N-(5-amino-2-methoxyphenyl)formamide)
title: InChI=1S/C8H10N2O2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-5H,9H2,1H3,(H,10,11)

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z):166.0736 [M]+
DOI: 10.14272/gapcmyihvrfisc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(5-amino-2-methoxyphenyl)formamide)
title: InChI=1S/C8H10N2O2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-5H,9H2,1H3,(H,10,11)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 9.38 (s, 1H), 8.24 (s, 1H), 7.54 (d, J = 2.7 Hz, 1H), 6.73 (d, J = 8.6 Hz, 1H), 6.25 (dd, J = 8.6 Hz, J = 2.7 Hz, 1H), 4.68 (s, 2H), 3.70 (s, 3H).
DOI: 10.14272/gapcmyihvrfisc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(5-amino-2-methoxyphenyl)formamide)
title: InChI=1S/C8H10N2O2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-5H,9H2,1H3,(H,10,11)

description: dataset for infrared absorption spectroscopy (IR) IR, ṽ (cm-1) = 3391, 3269, 1673, 1598, 1530, 1487, 1457, 1436, 1414, 1294, 1268, 1217, 1175, 1153, 1100, 1025, 863, 795, 743, 668.
DOI: 10.14272/ojrnguzulvwehy-riyzihgnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H15N3O4/c1-8(12(17)19-3)14-15-9-4-5-11(18-2)10(6-9)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 9.77 (s, 1H), 9.60 (s, 1H), 8.30 (d, J = 2.0 Hz, 1H), 8.19 (t, J = 1.4 Hz, 1H), 6.99 (s, 1H), 6.99 (s, 1H), 3.80 (s, 3H), 3.71 (s, 3H), 2.03 (s, 3H).
DOI: 10.14272/ojrnguzulvwehy-riyzihgnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H15N3O4/c1-8(12(17)19-3)14-15-9-4-5-11(18-2)10(6-9)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 165.5, 159.9, 143.3, 138.0, 130.3, 127.2, 111.9, 108.7, 107.1, 56.1, 51.6, 11.8.
DOI: 10.14272/ojrnguzulvwehy-riyzihgnsa-n.1
title: C12H15N3O4
title: InChI=1S/C12H15N3O4/c1-8(12(17)19-3)14-15-9-4-5-11(18-2)10(6-9)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: This dataset contains experimental data from a sample (InChI=1S/C12H15N3O4/c1-8(12(17)19-3)14-15-9-4-5-11(18-2)10(6-9)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/ojrnguzulvwehy-riyzihgnsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C12H15N3O4/c1-8(12(17)19-3)14-15-9-4-5-11(18-2)10(6-9)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 264.09898 [M-H]-
DOI: 10.14272/ojrnguzulvwehy-riyzihgnsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H15N3O4/c1-8(12(17)19-3)14-15-9-4-5-11(18-2)10(6-9)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: dataset for infrared absorption spectroscopy (IR) IR, ṽ (cm-1) = 3371, 3256, 1677, 1591, 1531, 1480, 1443, 1415, 1375, 1320, 1284, 1255, 1199, 1170, 1140, 1095, 1024, 882, 867, 846, 801, 755, 707, 688.
DOI: 10.14272/cfudbjnbuqjvcc-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C12H12N2O3/c1-7(16)9-3-8-4-12(17-2)11(13-6-15)5-10(8)14-9/h3-6,14H,1-2H3,(H,13,15)

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 231.07741 [M-H]-
DOI: 10.14272/cfudbjnbuqjvcc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H12N2O3/c1-7(16)9-3-8-4-12(17-2)11(13-6-15)5-10(8)14-9/h3-6,14H,1-2H3,(H,13,15)

description: dataset for infrared absorption spectroscopy (IR) IR (Diamond-ATR, neat): 𝜈 (cm-1) = 3201, 2329, 1670, 1632, 1584, 1523, 1463, 1416, 1387, 1361, 1280, 1228, 1206, 1155, 1084, 1021, 984, 941, 875, 842, 761, 732.
DOI: 10.14272/cfudbjnbuqjvcc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H12N2O3/c1-7(16)9-3-8-4-12(17-2)11(13-6-15)5-10(8)14-9/h3-6,14H,1-2H3,(H,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 11.54 (s, 1H), 9.74 (s, 1H), 8.40 (s, 1H), 8.36 (s, 1H), 7.21 (dd, J = 2.1 Hz, J = 0.7 Hz, 1H), 7.19 (s, 1H), 3.88 (s, 3H), 2.49 (s, 3H). Impurities: isopropanol (1.04, 3.78 ppm).
DOI: 10.14272/cfudbjnbuqjvcc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H12N2O3/c1-7(16)9-3-8-4-12(17-2)11(13-6-15)5-10(8)14-9/h3-6,14H,1-2H3,(H,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 189.1, 160.1, 144.6, 135.6, 132.3, 127.1, 122.3, 109.4, 103.3, 101.9, 56.0, 25.9. Impurities: isopropanol (25.5 ppm).
DOI: 10.14272/cfudbjnbuqjvcc-uhfffaoysa-n.1
title: C12H12N2O3
title: InChI=1S/C12H12N2O3/c1-7(16)9-3-8-4-12(17-2)11(13-6-15)5-10(8)14-9/h3-6,14H,1-2H3,(H,13,15)

description: This dataset contains experimental data from a sample (InChI=1S/C12H12N2O3/c1-7(16)9-3-8-4-12(17-2)11(13-6-15)5-10(8)14-9/h3-6,14H,1-2H3,(H,13,15)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gmqhyvdunuvnot-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H12N2O2/c1-6(14)9-3-7-4-11(15-2)8(12)5-10(7)13-9/h3-5,13H,12H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 11.02 (s, 1H), 7.08 (dd, J = 2.3 Hz, J = 0.8 Hz, 1H), 6.91 (s, 1H), 6.59 (d, J = 0.6 Hz, 1H), 5.07 (s, 2H), 3.78 (s, 3H), 2.40 (s, 3H).
DOI: 10.14272/gmqhyvdunuvnot-uhfffaoysa-n.1
title: C11H12N2O2
title: InChI=1S/C11H12N2O2/c1-6(14)9-3-7-4-11(15-2)8(12)5-10(7)13-9/h3-5,13H,12H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C11H12N2O2/c1-6(14)9-3-7-4-11(15-2)8(12)5-10(7)13-9/h3-5,13H,12H2,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gmqhyvdunuvnot-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C11H12N2O2/c1-6(14)9-3-7-4-11(15-2)8(12)5-10(7)13-9/h3-5,13H,12H2,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 205.0971 [M+H]+
DOI: 10.14272/gmqhyvdunuvnot-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H12N2O2/c1-6(14)9-3-7-4-11(15-2)8(12)5-10(7)13-9/h3-5,13H,12H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 187.4, 144.6, 139.3, 135.2, 133.0, 118.0, 110.6, 101.1, 93.8, 55.4, 25.4.
DOI: 10.14272/gmqhyvdunuvnot-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H12N2O2/c1-6(14)9-3-7-4-11(15-2)8(12)5-10(7)13-9/h3-5,13H,12H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR, ṽ (cm-1) = 3459, 3361, 3294, 2922, 2362, 1679, 1636, 1609, 1520, 1504, 1463, 1353, 1296, 1271, 1209, 1149, 1021, 986, 938, 874, 848.
DOI: 10.14272/dcywqpphkrqqgq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (methyl 6-formamido-5-methoxy-1H-indole-2-carboxylate)
title: InChI=1S/C12H12N2O4/c1-17-11-4-7-3-10(12(16)18-2)14-8(7)5-9(11)13-6-15/h3-6,14H,1-2H3,(H,13,15)

description: dataset for infrared absorption spectroscopy (IR) IR (Diamond-ATR, neat): 𝜈 / cm-1 = 3314, 2696, 2465, 2217, 1670, 1628, 1588, 1537, 1464, 1437, 1396, 1353, 1288, 1215, 1161, 1092, 1020, 994, 938, 904, 866, 833, 794, 759, 724.
DOI: 10.14272/dcywqpphkrqqgq-uhfffaoysa-n.1
title: methyl 6-formamido-5-methoxy-1H-indole-2-carboxylate
title: InChI=1S/C12H12N2O4/c1-17-11-4-7-3-10(12(16)18-2)14-8(7)5-9(11)13-6-15/h3-6,14H,1-2H3,(H,13,15)

description: This dataset contains experimental data from a sample (methyl 6-formamido-5-methoxy-1H-indole-2-carboxylate, InChI=1S/C12H12N2O4/c1-17-11-4-7-3-10(12(16)18-2)14-8(7)5-9(11)13-6-15/h3-6,14H,1-2H3,(H,13,15)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/dcywqpphkrqqgq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 6-formamido-5-methoxy-1H-indole-2-carboxylate)
title: InChI=1S/C12H12N2O4/c1-17-11-4-7-3-10(12(16)18-2)14-8(7)5-9(11)13-6-15/h3-6,14H,1-2H3,(H,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 11.72 (s, 1H), 9.71 (s, 1H), 8.41 (s, 1H), 8.36 (s, 1H), 7.18 (s, 1H), 7.04 (dd, J = 2.1 Hz, J = 0.7 Hz, 1H), 3.87 (s, 3H), 3.84 (s, 3H).
DOI: 10.14272/dcywqpphkrqqgq-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 6-formamido-5-methoxy-1H-indole-2-carboxylate)
title: InChI=1S/C12H12N2O4/c1-17-11-4-7-3-10(12(16)18-2)14-8(7)5-9(11)13-6-15/h3-6,14H,1-2H3,(H,13,15)

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 247.07235 [M-H]-
DOI: 10.14272/dcywqpphkrqqgq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 6-formamido-5-methoxy-1H-indole-2-carboxylate)
title: InChI=1S/C12H12N2O4/c1-17-11-4-7-3-10(12(16)18-2)14-8(7)5-9(11)13-6-15/h3-6,14H,1-2H3,(H,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 161.5, 160.1, 144.6, 132.2, 126.5, 126.4, 122.1, 107.7, 103.3, 101.6, 55.9, 51.6.
DOI: 10.14272/wpbcyidvzmjofn-riyzihgnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H15N3O3/c1-8(9(2)17)14-15-10-4-5-12(18-3)11(6-10)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 9.95 (s, 1H), 9.63 (s, 1H), 8.34 (d, J = 2.5 Hz, 1H), 8.31 (d, J = 1.9 Hz, 1H), 7.05 (dd, J = 8.8 Hz, J = 2.5 Hz, 1H), 7.00 (d, J = 8.9 Hz, 1H), 3.81 (s, 3H), 2.34 (s, 3H), 1.92 (s, 3H).
DOI: 10.14272/wpbcyidvzmjofn-riyzihgnsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C12H15N3O3/c1-8(9(2)17)14-15-10-4-5-12(18-3)11(6-10)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 248.10423 [M-H]-
DOI: 10.14272/wpbcyidvzmjofn-riyzihgnsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H15N3O3/c1-8(9(2)17)14-15-10-4-5-12(18-3)11(6-10)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: dataset for infrared absorption spectroscopy (IR) IR, ṽ (cm-1) = 3307, 3234, 2364, 1682, 1662, 1607, 1583, 1539, 1486, 1436, 1415, 1366, 1344, 1315, 1283, 1257, 1215, 1169, 1118, 1032, 946, 887, 797, 744, 725.
DOI: 10.14272/wpbcyidvzmjofn-riyzihgnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H15N3O3/c1-8(9(2)17)14-15-10-4-5-12(18-3)11(6-10)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 195.8, 160.1, 143.4, 139.6, 137.8, 127.5, 111.9, 108.7, 107.0, 56.1, 23.8, 8.8.
DOI: 10.14272/wpbcyidvzmjofn-riyzihgnsa-n.1
title: C12H15N3O3
title: InChI=1S/C12H15N3O3/c1-8(9(2)17)14-15-10-4-5-12(18-3)11(6-10)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+

description: This dataset contains experimental data from a sample (InChI=1S/C12H15N3O3/c1-8(9(2)17)14-15-10-4-5-12(18-3)11(6-10)13-7-16/h4-7,15H,1-3H3,(H,13,16)/b14-8+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vvkjyidcumethr-uhfffaoysa-n.1
title: C16H12N2O6
title: InChI=1S/C16H12N2O6/c1-6-4-8(15(21)23-2)18-12-10(6)11-7(13(19)14(12)20)5-9(17-11)16(22)24-3/h4-5,17H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H12N2O6/c1-6-4-8(15(21)23-2)18-12-10(6)11-7(13(19)14(12)20)5-9(17-11)16(22)24-3/h4-5,17H,1-3H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vvkjyidcumethr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H12N2O6/c1-6-4-8(15(21)23-2)18-12-10(6)11-7(13(19)14(12)20)5-9(17-11)16(22)24-3/h4-5,17H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 178.5, 173.7, 164.6, 160.0, 147.1, 145.6, 144.8, 137.2, 130.5, 128.1, 127.4, 123.8, 114.4, 52.7, 52.2, 20.8.
DOI: 10.14272/vvkjyidcumethr-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C16H12N2O6/c1-6-4-8(15(21)23-2)18-12-10(6)11-7(13(19)14(12)20)5-9(17-11)16(22)24-3/h4-5,17H,1-3H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 327.0624 [M-H]-
DOI: 10.14272/vvkjyidcumethr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H12N2O6/c1-6-4-8(15(21)23-2)18-12-10(6)11-7(13(19)14(12)20)5-9(17-11)16(22)24-3/h4-5,17H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 11.44 (s, 1H), 8.15 (s, 1H), 7.30 (d, J = 1.5 Hz, 1H), 3.92 (s, 3H), 3.88 (s, 3H), 2.91 (s, 3H).
DOI: 10.14272/vvkjyidcumethr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H12N2O6/c1-6-4-8(15(21)23-2)18-12-10(6)11-7(13(19)14(12)20)5-9(17-11)16(22)24-3/h4-5,17H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) ṽ (cm-1) = 3599, 3515, 3128, 3080, 2970, 1713, 1674, 1613, 1592, 1570, 1497, 1477, 1437, 1403, 1383, 1365, 1316, 1294, 1237, 1202, 1178, 1138, 1072, 1052, 1039, 998, 982, 929 907, 861, 828, 789, 763, 735, 699, 680, 663.
DOI: 10.14272/wmguyzivivlqhb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H12N2O5/c1-6-4-10(16(22)23-3)18-13-11(6)12-8(14(20)15(13)21)5-9(17-12)7(2)19/h4-5,17H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (Diamond-ATR, neat): ṽ (cm-1) = 3362, 3114, 3068, 2960, 2925, 2852, 1705, 1658, 1590, 1493, 1447, 1425, 1379, 1354, 1308, 1279, 1236, 1221, 1198, 1146, 1106, 1074, 1036, 1018, 993, 944, 934, 914, 885, 830, 795, 760, 713, 687, 681, 669.
DOI: 10.14272/wmguyzivivlqhb-uhfffaoysa-n.1
title: C16H12N2O5
title: InChI=1S/C16H12N2O5/c1-6-4-10(16(22)23-3)18-13-11(6)12-8(14(20)15(13)21)5-9(17-12)7(2)19/h4-5,17H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H12N2O5/c1-6-4-10(16(22)23-3)18-13-11(6)12-8(14(20)15(13)21)5-9(17-12)7(2)19/h4-5,17H,1-3H3). The datasets from the following experiments are available: high-resolution mass spectrometry (HRMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR)
DOI: 10.14272/wmguyzivivlqhb-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C16H12N2O5/c1-6-4-10(16(22)23-3)18-13-11(6)12-8(14(20)15(13)21)5-9(17-12)7(2)19/h4-5,17H,1-3H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 311.0674 [M+H]+
DOI: 10.14272/wmguyzivivlqhb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H12N2O5/c1-6-4-10(16(22)23-3)18-13-11(6)12-8(14(20)15(13)21)5-9(17-12)7(2)19/h4-5,17H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 11.13 (s, 1H), 8.15 (s, 1H), 7.67 (d, J = 1.9 Hz, 1H), 3.93 (s, 3H), 2.91 (s, 3H), 2.53 (s, 3H).
DOI: 10.14272/wmguyzivivlqhb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H12N2O5/c1-6-4-10(16(22)23-3)18-13-11(6)12-8(14(20)15(13)21)5-9(17-12)7(2)19/h4-5,17H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 188.3, 178.5, 173.9, 164.5, 147.3, 145.8, 145.0, 137.7, 135.5, 130.5, 128.0, 123.9, 116.0, 52.7, 26.1, 20.7.
DOI: 10.14272/wmfurciclstgej-uhfffaoysa-n.1
title: N-(2-methoxy-5-nitrophenyl)formamide
title: InChI=1S/C8H8N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-5H,1H3,(H,9,11)

description: This dataset contains experimental data from a sample (N-(2-methoxy-5-nitrophenyl)formamide, InChI=1S/C8H8N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-5H,1H3,(H,9,11)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/wmfurciclstgej-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(2-methoxy-5-nitrophenyl)formamide)
title: InChI=1S/C8H8N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-5H,1H3,(H,9,11)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 10.10 (s, 1H), 9.13 (d, J = 2.9 Hz, 1H), 8.38 (d, J = 1.8 Hz, 1H), 8.03 (dd, J = 9.1, 2.9 Hz, 1H), 7.27 (d, J = 9.1 Hz, 1H), 4.00 (s, 3H).
DOI: 10.14272/wmfurciclstgej-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (N-(2-methoxy-5-nitrophenyl)formamide)
title: InChI=1S/C8H8N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-5H,1H3,(H,9,11)

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 196.0478 [M]+
DOI: 10.14272/wmfurciclstgej-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(2-methoxy-5-nitrophenyl)formamide)
title: InChI=1S/C8H8N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-5H,1H3,(H,9,11)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 160.8, 153.5, 140.3, 127.2, 120.3, 114.5, 111.0, 56.8.
DOI: 10.14272/wmfurciclstgej-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(2-methoxy-5-nitrophenyl)formamide)
title: InChI=1S/C8H8N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-5H,1H3,(H,9,11)

description: dataset for infrared absorption spectroscopy (IR) IR, ṽ (cm-1) = 3337, 3322, 3108, 3083, 2892, 1694, 1613, 1593, 1532, 1505, 1484, 1459, 1444, 1426, 1331, 1276, 1232, 1183, 1141, 1074, 1014, 942, 894, 863, 819, 807, 748, 728, 705, 668.
DOI: 10.14272/nueamekyuipktc-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 6-amino-5-methoxy-1H-indole-2-carboxylate)
title: InChI=1S/C11H12N2O3/c1-15-10-4-6-3-9(11(14)16-2)13-8(6)5-7(10)12/h3-5,13H,12H2,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 221.0921 [M+H]+
DOI: 10.14272/nueamekyuipktc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (methyl 6-amino-5-methoxy-1H-indole-2-carboxylate)
title: InChI=1S/C11H12N2O3/c1-15-10-4-6-3-9(11(14)16-2)13-8(6)5-7(10)12/h3-5,13H,12H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR, ṽ (cm-1) = 3333, 2982, 2941, 2839, 1683, 1635, 1620, 1522, 1504, 1462, 1437, 1364, 1297, 1273, 1211, 1195, 1150, 1107, 1028, 1002, 941, 877, 839, 828, 811, 779, 760, 728, 705, 687, 671, 665, 658.
DOI: 10.14272/nueamekyuipktc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 6-amino-5-methoxy-1H-indole-2-carboxylate)
title: InChI=1S/C11H12N2O3/c1-15-10-4-6-3-9(11(14)16-2)13-8(6)5-7(10)12/h3-5,13H,12H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 161.7, 144.5, 138.4, 134.3, 123.1, 117.8, 108.5, 100.8, 94.1, 55.4, 51.1.
DOI: 10.14272/nueamekyuipktc-uhfffaoysa-n.1
title: methyl 6-amino-5-methoxy-1H-indole-2-carboxylate
title: InChI=1S/C11H12N2O3/c1-15-10-4-6-3-9(11(14)16-2)13-8(6)5-7(10)12/h3-5,13H,12H2,1-2H3

description: This dataset contains experimental data from a sample (methyl 6-amino-5-methoxy-1H-indole-2-carboxylate, InChI=1S/C11H12N2O3/c1-15-10-4-6-3-9(11(14)16-2)13-8(6)5-7(10)12/h3-5,13H,12H2,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/nueamekyuipktc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 6-amino-5-methoxy-1H-indole-2-carboxylate)
title: InChI=1S/C11H12N2O3/c1-15-10-4-6-3-9(11(14)16-2)13-8(6)5-7(10)12/h3-5,13H,12H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 11.17 (s, 1H), 6.92 (dd, J = 2.2, 0.9 Hz, 1H), 6.90 (s, 1H), 6.62 (d, J = 0.7 Hz, 1H), 4.96 (s, 2H), 3.79 (s, 3H), 3.78 (s, 3H).
DOI: 10.14272/gjnraokpambfht-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C17H16N2O4/c1-8-5-12(17(21)23-4)19-16-13(22-3)7-10-6-11(9(2)20)18-15(10)14(8)16/h5-7,18H,1-4H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): 311.10389 [M-H]-
DOI: 10.14272/gjnraokpambfht-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H16N2O4/c1-8-5-12(17(21)23-4)19-16-13(22-3)7-10-6-11(9(2)20)18-15(10)14(8)16/h5-7,18H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 189.0, 165.6, 150.9, 144.3, 143.9, 140.5, 136.3, 126.8, 125.5, 123.0, 119.9, 110.9, 102.7, 55.8, 52.5, 26.3, 21.9.