cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gfksvebrgyzbkn-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H23N5.2BrH.Cu/c1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6;;;/h7-9H,10H2,1-6H3;2*1H;/q;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2940 (w, ν(CHaliph.)), 2887 (w, ν(CHaliph.)), 1619 (s), 1556 (s), 1529 (vs, ν(C=N)), 1472 (m), 1423 (m), 1354 (m), 1307 (w), 1282 (m), 1238 (w), 1163 (m), 1145 (w), 1089 (w), 1068 (w), 1022 (vs), 916 (m), 879 (w), 850 (w), 836 (w), 804 (m), 740 (vw), 722 (vw), 601 (w), 582 (w), 553 (w), 506 (w), 452 (m), 421 (w) cm-1.
DOI: 10.14272/dadkcgdwbgvqpp-uhfffaoysa-l.1
title: C22H36Br2CuN8
title: InChI=1S/2C11H18N4.2BrH.Cu/c2*1-14(2)11(15(3)4)13-9-10-7-5-6-8-12-10;;;/h2*5-8H,9H2,1-4H3;2*1H;/q;;;;+2/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C11H18N4.2BrH.Cu/c2*1-14(2)11(15(3)4)13-9-10-7-5-6-8-12-10;;;/h2*5-8H,9H2,1-4H3;2*1H;/q;;;;+2/p-2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/dadkcgdwbgvqpp-uhfffaoysa-l/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C11H18N4.2BrH.Cu/c2*1-14(2)11(15(3)4)13-9-10-7-5-6-8-12-10;;;/h2*5-8H,9H2,1-4H3;2*1H;/q;;;;+2/p-2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HR-MS (ESI) m/z: Isotropic distribution calcd. for [C22H36CuN8] [M-Br2]+: 237.6182 (100) [C22 H36 63Cu N8], 237.6182 (28) [C21 13C H36 63Cu N8], 238.1194 (49) [C22 H36 65Cu N8], 238.6172 (13) [C21 13C H36 65Cu N8], found: 237.6181 (100), 238.1195 (35), 238.6174 (49), 239.1187 (12).
DOI: 10.14272/dadkcgdwbgvqpp-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C11H18N4.2BrH.Cu/c2*1-14(2)11(15(3)4)13-9-10-7-5-6-8-12-10;;;/h2*5-8H,9H2,1-4H3;2*1H;/q;;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3417 (w), 2932 (w, ν(CHaliph.)), 2885 (w, ν(CHaliph.)), 2805 (vw, ν(CHaliph.)), 1639 (m), 1607 (m), 1559 (s), 1537 (vs, ν(C=N)), 1474 (m), 1429 (m), 1396 (s), 1363 (m), 1284 (w), 1233 (m), 1160 (m), 1148 (m), 1105 (w), 1070 (m), 1050 (m), 1028 (m), 988 (w), 907 (m), 845 (w), 773 (m), 721 (m), 698 (w), 656 (w), 619 (w), 589 (w), 557 (w), 483 (w), 431 (m), 366 (w) cm-1.
DOI: 10.14272/weyhypkkufmlgy-uhfffaoysa-m/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C16H23N5.BrH.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;;/h2*7-11H,1-6H3;1H;/q;;;+1/p-1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR ****(Diamond-ATR, neat): 2937 (w, ν(CHaliph.)), 2863 (w, ν(CHaliph.)), 2790 (vw), 1580 (m), 1530 (m), 1504 (vs, ν(C=N)), 1460 (s), 1406 (s), 1377 (s), 1327 (m), 1291 (m), 1232 (m), 1204 (w), 1142 (m), 1063 (w), 1033 (w), 973 (s), 924 (w), 899 (vw), 841 (w), 820 (m), 800 (m), 758 (m), 720 (m), 706 (w), 671 (vw), 614 (vw), 599 (w), 556 (w), 510 (vw), 473 (w), 407 (vw), 372 (w) cm-1.
DOI: 10.14272/weyhypkkufmlgy-uhfffaoysa-m/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C16H23N5.BrH.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;;/h2*7-11H,1-6H3;1H;/q;;;+1/p-1

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HR-MS (ESI): m/z Isotropic distribution calcd. for C32H46CuN10 [M-Br]+: 633.3199 (100) [C32 H46 63Cu N10]+, 634.3231 (40) [C31 13C H46 63Cu N10]+, 635.3192 (53) [C32 H46 65Cu N10]+, 636.3221 (19) [C31 13C H46 65Cu N10]+, 637.3238 (4) [C30 13C2 H46 65Cu N10]+; found: 633.3179 (100), 634.3215 (33), 635.3162 (45), 636.3196 (14), 637.32269 (4).
DOI: 10.14272/weyhypkkufmlgy-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/2C16H23N5.BrH.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;;/h2*7-11H,1-6H3;1H;/q;;;+1/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C-NMR (101 MHz, CDCl3): δ = 162.91 (Cq, 2C), 158.60 (CGUA, 2C), 148.23 (CH, 2C), 144.66 (Cq, 2C), 143.46 (Cq, 2C), 126.15 (CH, 2C), 124.69 (Cq, 2C), 119.85 (CH, 2C), 116.45 (CH, 2C), 108.46 (CH, 2C), 44.29 (CH3, 4C), 39.72 (CH3, 8C) ppm.
DOI: 10.14272/weyhypkkufmlgy-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/2C16H23N5.BrH.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;;/h2*7-11H,1-6H3;1H;/q;;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, MeCN-d3, ppm): δ = 8.34 (d, J = 90.5 Hz, 2H, CH), 7.68–7.23 (m, 4H, CH), 6.97–6.69 (m, 4H, CH), 3.01 (d, J = 46.8 Hz, 12H, CH3), 2.61 (m, 24H, CH3).
DOI: 10.14272/weyhypkkufmlgy-uhfffaoysa-m.1
title: C32H46BrCuN10
title: InChI=1S/2C16H23N5.BrH.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;;/h2*7-11H,1-6H3;1H;/q;;;+1/p-1

description: This dataset contains experimental data from a sample (InChI=1S/2C16H23N5.BrH.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;;/h2*7-11H,1-6H3;1H;/q;;;+1/p-1). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/juydovrgcdokgg-uhfffaoysa-m.1
title: C16H21BrCuN5
title: InChI=1S/C16H21N5.BrH.Cu/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4;;/h5-9H,10-11H2,1-4H3;1H;/q;;+1/p-1

description: This dataset contains experimental data from a sample (InChI=1S/C16H21N5.BrH.Cu/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4;;/h5-9H,10-11H2,1-4H3;1H;/q;;+1/p-1). The datasets from the following experiments are available: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/juydovrgcdokgg-uhfffaoysa-m/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C16H21N5.BrH.Cu/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4;;/h5-9H,10-11H2,1-4H3;1H;/q;;+1/p-1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (Diamond-ATR, neat): 2923 (w, ν(CHaliph.)), 2873 (w, ν(CHaliph.)), 2792 (vw), 1586 (m), 1553 (s), 1514 (vs, ν(C=N)), 1463 (m), 1412 (m), 1390 (s), 1343 (w), 1299 (m), 1228 (w), 1206 (m), 1176 (w), 1149 (w), 1127 (w), 1080 (w), 1062 (w), 1041 (w), 989 (m), 966 (m), 907 (vw), 843 (w), 817 (m), 805 (m), 752 (m), 731 (w), 702 (w), 632 (vw), 613 (vw), 598 (w), 574 (m), 524 (w), 502 (vw), 465 (w), 366 (w), 354 (w), 339 (w) cm-1.
DOI: 10.14272/juydovrgcdokgg-uhfffaoysa-m/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C16H21N5.BrH.Cu/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4;;/h5-9H,10-11H2,1-4H3;1H;/q;;+1/p-1

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HR-MS (ESI): m/z Isotropic distribution calcd. for [C16H21BrCuN5] [M]+: 425.0277 (69) [C16 H21 79Br 63Cu N5], 426.03077 (14) [C15 13C H21 79Br 63Cu N5], 427.0257 (100) [C16 H21 81Br 63Cu N5], 428.02868 (19) [C15 13C H21 81Br 63Cu N5], 429.02397 (32) [C16 H21 81Br 65Cu N5], found: 425.0269 (71), 426.0295 (15), 427.0250 (100), 428.0275 (21), 429.0233 (32).
DOI: 10.14272/kihvwjurlqwpbm-uhfffaoysa-l.1
title: C26H46Br2CuN10
title: InChI=1S/2C13H23N5.2BrH.Cu/c2*1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6;;;/h2*7-9H,10H2,1-6H3;2*1H;/q;;;;+2/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C13H23N5.2BrH.Cu/c2*1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6;;;/h2*7-9H,10H2,1-6H3;2*1H;/q;;;;+2/p-2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/kihvwjurlqwpbm-uhfffaoysa-l/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C13H23N5.2BrH.Cu/c2*1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6;;;/h2*7-9H,10H2,1-6H3;2*1H;/q;;;;+2/p-2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HR-MS (ESI): m/z Isotropic distribution calcd. for [C26H46CuN10] [M-Br2]+: 280.6603 (100) [C26 H46 63Cu N10], 281.1613 (23) [C25 13C H46 63Cu N10], 281.6598 (50) [C26 H46 65Cu N10], 282.1607 (15) [C25 13C H46 65Cu N10], 282.6620 (2) [C24 13C2 H46 65Cu N10], found: 280.6595 (100), 281.1608 (31), 281.6588 (47), 282.1600 (13), 282.6614 (2).
DOI: 10.14272/kihvwjurlqwpbm-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C13H23N5.2BrH.Cu/c2*1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6;;;/h2*7-9H,10H2,1-6H3;2*1H;/q;;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3425 (w), 2921 (w, ν(CHaliph.)), 2893 (w, ν(CHaliph.)), 2804 (vw), 1615 (s), 1560 (s), 1529 (vs, ν(C=N)), 1479 (m), 1440 (m), 1423 (m), 1398 (m), 1384 (s), 1360 (m), 1303 (w), 1281 (m), 1251 (w), 1233 (m), 1162 (m), 1152 (m), 1122 (vw), 1073 (w), 1021 (s), 989 (w), 908 (m), 878 (w), 860 (w), 829 (w), 802 (w), 758 (w), 746 (w), 697 (m), 604 (w), 576 (m), 552 (m), 509 (m), 467 (m) cm-1
DOI: 10.14272/sycbjnjmqaghib-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H21N5/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4/h5-9H,10-11H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.71 (d, 3JHH = 5.2 Hz, 1H, CHarom.), 7.55 (dd, 3JHH = 8.4, 4JHH = 1.3 Hz, 1H, CHarom.), 7.30 (dd, 3JHH = 8.4, 7.5 Hz, 1H, CHarom.), 7.10 (dd, 3JHH =7.5, 4JHH = 1.3 Hz, 1H, CHarom.), 6.74 (d, 3JHH = 5.2 Hz, 1H, CHarom.), 3.37 (s, 4H, CH3), 3.02 (s, 6H, CH3), 2.67 (s, 6H, CH3).
DOI: 10.14272/sycbjnjmqaghib-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C16H21N5/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4/h5-9H,10-11H2,1-4H3

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HR-MS (ESI): m/z calcd. for [C13H22N5+] 284.1875, found: 284.1869.
DOI: 10.14272/sycbjnjmqaghib-uhfffaoysa-n.1
title: 8-((1,3-dimethylimidazolidin-2-ylidene)amino)-N,N-dimethylquinolin-4-amine
title: InChI=1S/C16H21N5/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4/h5-9H,10-11H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H21N5/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4/h5-9H,10-11H2,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/sycbjnjmqaghib-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H21N5/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4/h5-9H,10-11H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 158.16 (Carom.), 156.53 (Carom.), 148.10 (CHarom.), 146.74 (Carom.), 143.53 (Carom.), 125.15 (CHarom.), 123.67 (Carom.), 120.24 (CHarom.), 116.34 (CHarom.), 107.05 (CHarom.), 48.57 (CH2, 2C), 44.18 (CH3, 2C), 35.07 (CH3, 2C).
DOI: 10.14272/sycbjnjmqaghib-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C16H21N5/c1-19(2)14-8-9-17-15-12(14)6-5-7-13(15)18-16-20(3)10-11-21(16)4/h5-9H,10-11H2,1-4H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2952 (w, ν(CHaliph.)), 2923 (w, ν(CHaliph.)), 2852 (w, ν(CHaliph.)), 2798 (w), 1647 (vs, ν(C=N)), 1575 (m), 1559 (m), 1511 (s), 1480 (m), 1460 (m), 1440 (m), 1415 (m), 1406 (s), 1389 (m), 1376 (m), 1350 (m), 1334 (m), 1312 (w), 1273 (s), 1237 (m), 1206 (w), 1187 (m), 1165 (w), 1132 (m), 1107 (w), 1058 (m), 1031 (m), 990 (m), 981 (m), 959 (vs), 896 (w), 837 (w), 819 (vs), 802 (m), 767 (vs), 755 (m), 701 (s), 658 (w), 622 (w), 614 (w), 587 (m), 577 (m), 545 (m), 473 (w), 430 (w), 330 (m), 283 (s) cm-1.
DOI: 10.14272/pfnojrpmxjllpn-uhfffaoysa-m/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C11H16N4.BrH.Cu/c1-14-7-8-15(2)11(14)13-9-10-5-3-4-6-12-10;;/h3-6H,7-9H2,1-2H3;1H;/q;;+1/p-1

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI): m/z Isotropic distribution calcd. for [C11H16BrCuN4] [M]+: 345.9858 (69) [C11 H16 79Br 63Cu N4], 346.9881 (10) [C10 13C H16 79Br 63Cu N5], 347.9835 (100) [C11 H16 81Br 63Cu N4], 348.9859 (14) [C10 13C H16 81Br 63Cu N4], 349.9815 (31) [C11 H16 81Br 65Cu N4], 350.9846 (4) [C10 13C H16 81Br 65Cu N4], found: 345.9848 (72), 346.9893 (11), 347.9828 (100), 348.9874 (16), 349.9810 (31), 350.9856 (5).
DOI: 10.14272/pfnojrpmxjllpn-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H16N4.BrH.Cu/c1-14-7-8-15(2)11(14)13-9-10-5-3-4-6-12-10;;/h3-6H,7-9H2,1-2H3;1H;/q;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, MeCN-d3, [1.940 ppm], ppm): δ = 8.47 (br. s, 1H, CH), 7.80 (t, 3JHH = 7.7 Hz, 1H, CH), 7.44 (d, 3JHH = 7.7 Hz, 1H, CH), 7.35–7.28 (m, CH, 1H), 4.79 (br. s, 2H, CH2), 3.30 (s, 4H, CH2), 2.98 (s, 6H, CH3).
DOI: 10.14272/pfnojrpmxjllpn-uhfffaoysa-m.1
title: C11H16BrCuN4
title: InChI=1S/C11H16N4.BrH.Cu/c1-14-7-8-15(2)11(14)13-9-10-5-3-4-6-12-10;;/h3-6H,7-9H2,1-2H3;1H;/q;;+1/p-1

description: This dataset contains experimental data from a sample (InChI=1S/C11H16N4.BrH.Cu/c1-14-7-8-15(2)11(14)13-9-10-5-3-4-6-12-10;;/h3-6H,7-9H2,1-2H3;1H;/q;;+1/p-1). The datasets from the following experiments are available: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/pfnojrpmxjllpn-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H16N4.BrH.Cu/c1-14-7-8-15(2)11(14)13-9-10-5-3-4-6-12-10;;/h3-6H,7-9H2,1-2H3;1H;/q;;+1/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, MeCN-d3, [1.320 ppm], ppm): δ = 163.7 (CGUA), 161.5 (Cq), 148.8 (CH), 138.3 (CH), 123.7 (CH), 122.9 (CH), 50.3 (CH2,), 49.6 (CH2, 2C), 37.2 (CH3, 2C).
DOI: 10.14272/vfgudpzgtkxiah-uhfffaoysa-n.1
title: 2-((4-(dimethylamino)pyridin-2-yl)methyl)-1,1,3,3-tetramethylguanidine
title: InChI=1S/C13H23N5/c1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6/h7-9H,10H2,1-6H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H23N5/c1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6/h7-9H,10H2,1-6H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/vfgudpzgtkxiah-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H23N5/c1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6/h7-9H,10H2,1-6H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2952 (w, ν(CHaliph.)), 2923 (w, ν(CHaliph.)), 2852 (w, ν(CHaliph.)), 2798 (w), 1647 (vs, ν(C=N)), 1575 (m), 1559 (m), 1511 (s), 1480 (m), 1460 (m), 1440 (m), 1415 (m), 1406 (s), 1389 (m), 1376 (m), 1350 (m), 1334 (m), 1312 (w), 1273 (s), 1237 (m), 1206 (w), 1187 (m), 1165 (w), 1132 (m), 1107 (w), 1058 (m), 1031 (m), 990 (m), 981 (m), 959 (vs), 896 (w), 837 (w), 819 (vs), 802 (m), 767 (vs), 755 (m), 701 (s), 658 (w), 622 (w), 614 (w), 587 (m), 577 (m), 545 (m), 473 (w), 430 (w), 330 (m), 283 (s) cm-1.
DOI: 10.14272/vfgudpzgtkxiah-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H23N5/c1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6/h7-9H,10H2,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, [77.160 ppm], ppm): δ = 163.25 (Cq, 3), 161.22 (Cq), 155.22 (Cq), 148.97 (CH), 104.55 (CH), 104.07 (CH), 55.23 (CH2), 39.82 (CH3, 2C), 39.24 (CH3, 2C), 39.13 (CH3, 2C).
DOI: 10.14272/vfgudpzgtkxiah-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H23N5/c1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6/h7-9H,10H2,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, [7.26 ppm], ppm): δ = 8.12 (d, 3JHH = 5.9 Hz, 1H, CH), 7.01 (d, 4JHH = 2.6 Hz, 1H, CH), 6.33 (dd, 3JHH = 5.9 Hz, 4JHH = 2.6 Hz, 1H, CH), 4.44 (s, 2H, CH2), 3.00 (s, 6H, CH3), 2.79 (d, J = 11.0 Hz, 12H, CH3).
DOI: 10.14272/vfgudpzgtkxiah-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C13H23N5/c1-16(2)12-7-8-14-11(9-12)10-15-13(17(3)4)18(5)6/h7-9H,10H2,1-6H3

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z calcd. for C13H24N5 [M + H]+: 250.2029 (100) [C13H24N5]+, 251.2059 (16) [C1213CH24N5]+, 252.2082 (1) [C1113C2H24N5]+; found: 250.2033 (100), 251.2065 (14), 252.2098 (1).
DOI: 10.14272/afwrbidjgskxsh-uhfffaoysa-n.1
title: 2-(((1,3-dimethylimidazolidin-2-ylidene)amino)methyl)-N,N-dimethylpyridin-4-amine
title: InChI=1S/C13H21N5/c1-16(2)12-5-6-14-11(9-12)10-15-13-17(3)7-8-18(13)4/h5-6,9H,7-8,10H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H21N5/c1-16(2)12-5-6-14-11(9-12)10-15-13-17(3)7-8-18(13)4/h5-6,9H,7-8,10H2,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/afwrbidjgskxsh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H21N5/c1-16(2)12-5-6-14-11(9-12)10-15-13-17(3)7-8-18(13)4/h5-6,9H,7-8,10H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, [7.260 ppm], ppm): δ =8.12 (d, 3JHH = 5.9 Hz, 1H, CH), 7.04 (d, 4JHH = 2.6 Hz, 1H, CH), 6.33 (dd, 3JHH = 5.9 Hz, 4JHH = 2.6 Hz, 1H, CH), 4.69 (s, 2H, CH2), 3.20 (s, 4H, CH2), 3.00 (s, 6H, CH3), 2.89 (s, 6H, CH3).
DOI: 10.14272/afwrbidjgskxsh-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C13H21N5/c1-16(2)12-5-6-14-11(9-12)10-15-13-17(3)7-8-18(13)4/h5-6,9H,7-8,10H2,1-4H3

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z calcd. for C13H22N5 [M + H]+: 248.1876 (100) [C13H22N5]+, 249.1901 (16) [C1213CH22N5]+, 250.1926 (1) [C1113C2H22N5]+; found: 248.1876 (100), 249.1904 (13), 250.1933 (1).
DOI: 10.14272/afwrbidjgskxsh-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H21N5/c1-16(2)12-5-6-14-11(9-12)10-15-13-17(3)7-8-18(13)4/h5-6,9H,7-8,10H2,1-4H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2841 (w, ν(CHaliph.)), 1654 (m), 1595 (vs, ν(C=N)), 1540 (m), 1507 (m), 1482 (m), 1435 (m), 1375 (m), 1340 (w), 1261 (m), 1216 (m), 1131 (w), 1115 (w), 1068 (w), 1025 (m), 993 (m), 959 (m), 888 (w), 856 (m), 805 (s), 772 (w), 733 (m), 723 (m), 646 (w), 617 (m), 594 (w), 551 (w), 455 (m), 422 (w) cm-1.
DOI: 10.14272/afwrbidjgskxsh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H21N5/c1-16(2)12-5-6-14-11(9-12)10-15-13-17(3)7-8-18(13)4/h5-6,9H,7-8,10H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, [77.160 ppm], ppm): δ =163.29 (Cq), 158.11 (Cq), 155.30 (Cq), 148.93 (CH), 104.52 (CH), 103.93 (CH), 53.00 (CH2), 49.58 (CH2, 2C), 39.23 (CH3, 2C), 36.58 (CH3, 2C).
DOI: 10.6084/m9.figshare.16870745.v5
title: Set1-mediated H3K4 methylation is required for <i>Candida albicans</i> virulence by regulating intracellular level of reactive oxygen species

description: <i>Candida albicans</i> is an opportunistic human fungal pathogen that exists in normal flora but can cause infection in immunocompromised individuals. The transition to pathogenic <i>C. albicans</i> requires a change of various gene expressions. Because histone-modifying enzymes can regulate gene expression, they are thought to control the virulence of <i>C. albicans</i>. Indeed, the absence of H3 lysine 4 (H3K4) methyltransferase Set1 has been shown to reduce the virulence of <i>C. albicans</i>; however, Set1-regulated genes responsible for this attenuated virulence phenotype remain unknown. Here, we demonstrated that Set1 positively regulates the expression of mitochondrial protein genes by methylating H3K4. In particular, levels of cellular mitochondrial reactive oxygen species (ROS) were higher in <i>Δset1</i> than in the wild-type due to the defect of those genes’ expression. Set1 deletion also increases H<sub>2</sub>O<sub>2</sub> sensitivity and prevents proper colony formation when interacting with macrophage <i>in vitro</i>, consistent with its attenuated virulence <i>in vivo</i>. Together, these findings suggest that Set1 is required to regulate proper cellular ROS production by positively regulating the expression of mitochondrial protein genes and subsequently sustaining mitochondrial membrane integrity. Consequently, <i>C. albicans</i> maintains proper ROS levels via Set1-mediated transcriptional regulation, thus establishing a rapid defense against external ROS generated by the host.
DOI: 10.6084/m9.figshare.20424762
title: Lombard non-Lombard equivalence data

description: SNR test design
DOI: 10.6084/m9.figshare.20424762.v1
title: Lombard non-Lombard equivalence data

description: SNR test design