cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/iooigeuvtbokrl-zdusscgksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((1S)-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanol)
title: InChI=1S/C18H20O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13,19H,6-8,10H2,1H3/t13-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 144.9 (Cq, CAr), 140.5 (Cq, CAr), 139.8 (Cq, CAr), 139.5 (Cq, CAr), 135.2 (+, CH, CAr), 135.0 (Cq, CAr), 133.8 (+, CH, CAr), 133.2 (+, CH, CAr), 132.3 (+, CH, CAr), 131.7 (+, CH, CAr), 130.0 (+, CH, CAr), 128.3 (+, CH, CAr), 68.1 (+, CH, CHOH), 35.5 (–, CH2), 35.4 (–, CH2), 34.5 (–, CH2), 33.3 (–, CH2), 25.9 (+, CH3, CHCH3).
DOI: 10.14272/iooigeuvtbokrl-zdusscgksa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ((1S)-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanol)
title: InChI=1S/C18H20O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13,19H,6-8,10H2,1H3/t13-/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 252 (26) [M]+, 235 (100) [M–OH]+. HRMS (FAB, [M]+, C18H20O) Calcd 252.1514; Found 252.1513.
DOI: 10.14272/iooigeuvtbokrl-zdusscgksa-n.2
title: (1S)-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanol
title: InChI=1S/C18H20O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13,19H,6-8,10H2,1H3/t13-/m0/s1

description: This dataset contains experimental data from a sample ((1S)-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanol, InChI=1S/C18H20O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13,19H,6-8,10H2,1H3/t13-/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/iooigeuvtbokrl-cybmujfwsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((1R)-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanol)
title: InChI=1S/C18H20O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13,19H,6-8,10H2,1H3/t13-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3618 (w), 3322 (m), 3029 (w), 3007 (w), 2983 (w), 2968 (m), 2945 (m), 2922 (vs), 2888 (m), 2849 (m), 1884 (vw), 1592 (w), 1499 (w), 1485 (w), 1443 (w), 1411 (s), 1368 (s), 1320 (w), 1303 (w), 1289 (w), 1271 (w), 1242 (w), 1224 (w), 1204 (w), 1181 (w), 1146 (m), 1120 (w), 1077 (vs), 1060 (s), 1027 (s), 955 (w), 935 (m), 901 (m), 887 (s), 850 (vs), 793 (m), 756 (m), 734 (w), 714 (vs), 681 (w), 653 (vs), 608 (vs), 567 (w), 526 (m), 504 (vs), 484 (s), 460 (w), 443 (w), 439 (w), 422 (w), 384 (w) cm–1.
DOI: 10.14272/iooigeuvtbokrl-cybmujfwsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ((1R)-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanol)
title: InChI=1S/C18H20O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13,19H,6-8,10H2,1H3/t13-/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 252 (28) [M]+, 235 (100) [M–OH]+. HRMS (FAB, [M]+, C18H20O) Calcd 252.1514; Found 252.1514.
DOI: 10.14272/iooigeuvtbokrl-cybmujfwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((1R)-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanol)
title: InChI=1S/C18H20O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13,19H,6-8,10H2,1H3/t13-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 6.56–6.47 (m, 5H, HAr), 6.39–6.34 (m, 2H, HAr), 4.87 (q, J=6.2, 1H, CHCH3), 3.66 (ddd, J=13.6, 10.2, 2.4, 1H, HPc), 3.21–2.95 (m, 6H, HPc), 2.91 (ddd, J=13.6, 10.8, 5.8, 1H, HPc), 1.59 (d, J=6.5, 3H, CHCH3), 1.33 (d, J = 5.8 Hz, 1H, CHOH).
DOI: 10.14272/vlsvcbrwwhgxcj-aweznqclsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-[(1S)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2966 (m), 2924 (vs), 2870 (m), 2851 (s), 2817 (w), 1594 (w), 1500 (w), 1483 (w), 1455 (m), 1439 (m), 1412 (m), 1366 (m), 1320 (w), 1307 (w), 1282 (w), 1227 (w), 1186 (m), 1153 (m), 1146 (m), 1119 (vs), 1096 (vs), 1088 (vs), 1052 (m), 1011 (m), 959 (w), 936 (w), 925 (w), 902 (s), 871 (m), 844 (s), 795 (s), 756 (w), 734 (s), 717 (vs), 683 (w), 650 (s), 612 (w), 588 (w), 507 (vs) cm–1.
DOI: 10.14272/vlsvcbrwwhgxcj-aweznqclsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (5-[(1S)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (3-NBA, FAB, %) m/z = 267 (17) [M+H]+, 266 (87) [M]+, 235 (96) [M–CH3O]+. HRMS (FAB, [M]+, C19H22O) Calcd 266.1671; Found 266.1669.
DOI: 10.14272/vlsvcbrwwhgxcj-aweznqclsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-[(1S)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 6.61–6.58 (m, 2H, HAr), 6.57–6.51 (m, 2H, HAr), 6.44 (ddd, J = 18.6, 7.7, 1.8 Hz, 2H, HAr), 6.38 (d, J = 7.7 Hz, 1H, HAr), 4.35 (qd, J = 6.3, 0.8 Hz, 1H, CHOCH3), 3.64 (s, 3H, CHOCH3), 3.28 (ddd, J = 13.7, 10.0, 2.5 Hz, 1H, HPc), 3.18–3.10 (m, 3H, HPc), 3.10–3.04 (m, 1H, HPc), 3.04–2.97 (m, 2H, HPc), 2.86 (ddd, J = 13.6, 10.6, 5.9 Hz, 1H, HPc), 1.26 (d, J = 6.4 Hz, 3H, CHCH3).
DOI: 10.14272/vlsvcbrwwhgxcj-aweznqclsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-[(1S)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 143.3 (Cq., CAr), 140.2 (Cq., CAr), 139.7 (Cq., CAr), 139.2 (Cq., CAr), 135.2 (+, CH, CAr), 135.0 (Cq., CAr), 133.2 (+, CH, CAr), 132.9 (+, CH, CAr), 132.6 (+, CH, CAr), 131.6 (+, CH, CAr), 131.0 (+, CH, CAr), 128.6 (+, CH, CAr), 77.1 (+, CH, CHOCH3), 57.3 (Cq., CHOCH3), 35.5 (–, CH2), 35.4 (–, CH2), 34.8 (–, CH2), 33.2 (–, CH2), 22.2 (+, CH3, CHCH3).
DOI: 10.14272/vlsvcbrwwhgxcj-aweznqclsa-n.1
title: 5-[(1S)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m0/s1

description: This dataset contains experimental data from a sample (5-[(1S)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene, InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vlsvcbrwwhgxcj-cqszacivsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-[(1R)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3036 (vw), 3013 (vw), 2978 (m), 2962 (w), 2927 (m), 2917 (m), 2894 (m), 2874 (m), 2849 (m), 2812 (w), 1892 (vw), 1677 (vw), 1594 (w), 1500 (w), 1487 (w), 1459 (w), 1446 (w), 1436 (m), 1412 (w), 1373 (w), 1343 (w), 1324 (w), 1276 (w), 1242 (w), 1228 (w), 1204 (w), 1197 (w), 1162 (w), 1153 (w), 1146 (w), 1123 (w), 1096 (m), 1084 (vs), 1067 (s), 1057 (m), 1016 (m), 959 (w), 952 (w), 939 (m), 925 (w), 905 (s), 880 (w), 864 (w), 829 (vs), 812 (m), 793 (m), 752 (m), 732 (w), 715 (vs), 683 (w), 650 (s), 633 (w), 606 (s), 577 (w), 535 (w), 518 (m), 509 (m), 500 (vs), 460 (w) cm–1.
DOI: 10.14272/vlsvcbrwwhgxcj-cqszacivsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (5-[(1R)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (3-NBA, FAB, %) m/z = 267 (16) [M+H]+, 266 (56) [M]+, 235 (100) [M–CH3O]+. HRMS (FAB, [M]+, C19H22O) Calcd 266.1671; Found 266.1670.
DOI: 10.14272/vlsvcbrwwhgxcj-cqszacivsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-[(1R)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 6.60–6.52 (m, 2H, HAr), 6.51–6.43 (m, 3H, HAr), 6.42–6.38 (m, 1H, HAr), 6.35 (dd, J = 7.8 Hz, J = 1.7 Hz, 1H, HAr), 4.46 (q, J = 6.5 Hz, 1H, CHOCH3), 3.56–3.44 (m, 1H, HPc), 3.14 (s, 3H, CHOCH3), 3.14–3.07 (m, 3H, HPc), 3.07–3.00 (m, 2H, HPc), 3.00–2.90 (m, 2H, HPc), 1.59 (d, J = 6.5 Hz, 3H, CHCH3).
DOI: 10.14272/vlsvcbrwwhgxcj-cqszacivsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-[(1R)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 139.9 (Cq, CAr), 139.7 (Cq, CAr), 139.6 (Cq, CAr), 139.5 (Cq, CAr), 139.1 (Cq, CAr), 135.2 (+, CH, CAr), 133.3 (+, CH, CAr), 133.1 (+, CH, CAr), 132.6 (+, CH, CAr), 132.1 (+, CH, CAr), 130.4 (+, CH, CAr), 130.2 (+, CH, CAr), 75.2 (+, CH, CHOCH3), 55.1 (+, CH3, CHOCH3), 35.5 (–, CH2), 35.3 (–, CH2), 35.1 (–, CH2), 33.5 (–, CH2), 18.0 (+, CH3, CHCH3).
DOI: 10.14272/vlsvcbrwwhgxcj-cqszacivsa-n.1
title: 5-[(1R)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m1/s1

description: This dataset contains experimental data from a sample (5-[(1R)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene, InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m1/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vlsvcbrwwhgxcj-cqszacivsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5-[(1R)-1-methoxyethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C19H22O/c1-14(20-2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/t14-/m1/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3360 (w), 2927 (w), 2854 (w), 1707 (vs), 1655 (vs), 1592 (w), 1520 (vs), 1487 (vs), 1456 (s), 1408 (s), 1361 (vs), 1320 (vs), 1310 (vs), 1259 (vs), 1146 (vs), 1082 (w), 984 (w), 904 (w), 844 (m), 793 (w), 781 (w), 755 (m), 715 (vs), 649 (m), 568 (m), 514 (vs), 394 (w) cm–1.
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 421 (71) [M+H]+, 420 (68) [M]+ , 365 (100) [M–C4H7]+ . HRMS (FAB, [M+H]+, C26H33O3N2) calcd 421.2491; found 421.2492.
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 6.92 – 6.84 (m, 1H, HAr), 6.74 – 6.68 (m, 2H, NH, HAr), 6.57 – 6.50 (m, 2H, HAr), 6.46 – 6.38 (m, 2H, HAr), 6.38 – 6.31 (m, 1H, HAr), 4.38 (dd, J = 8.0, 2.7 Hz, 1H, NCH2CH2CH2CH), 3.73 – 3.50 (m, 2H, NCH2CH2CH2CH), 3.25 (ddd, J = 14.1, 9.5, 2.0 Hz, 1H, HPc), 3.16 – 2.92 (m, 6H, HPc), 2.77 (ddd, J = 14.0, 10.4, 6.8 Hz, 1H, HPc), 2.29 – 1.98 (m, 4H, NCH2CH2CH2CH), 1.52 (s, 9H, CCH3).
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n.1
title: C26H32N2O3
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 421 (83) [M+H]+, 420 (72) [M]+ , 365 (100) [M–C4H7]+ . HRMS (FAB, [M+H]+, C26H33O3N2) calcd 421.2491; found 421.2492.
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 172.3 (Cq., COOtBu), 153.9 (Cq., CO), 141.1 (Cq., CAr), 139.3 (Cq., CAr), 138.6 (Cq., CAr), 137.7 (Cq., CAr), 134.9 (+, CH, CAr), 133.0 (+, CH, CAr), 132.9 (+, CH, CAr), 132.4 (+, CH, CAr), 129.0 (Cq., CAr), 128.5 (+, CH, CAr), 127.6 (+, CH, CAr), 126.0 (+, CH, CAr), 81.9 (Cq., CCH3), 60.5 (+, CH, CHCOOtBu), 46.6 (–, CH2), 35.3 (–, CH2), 35.1 (–, CH2), 33.7 (–, CH2), 33.0 (–, CH2), 29.8 (–, CH2), 28.0 (3C, +, CH3), 24.4 (–, CH2).
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n.2
title: C26H32N2O3
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 172.4 (Cq., COOtBu), 154.2 (Cq., CO), 141.1 (Cq., CAr), 139.5 (Cq., CAr), 139.0 (Cq., CAr), 137.7 (Cq., CAr), 135.1 (+, CH, CAr), 133.3 (+, CH, CAr), 133.1 (+, CH, CAr), 132.4 (+, CH, CAr), 129.7 (Cq., CAr), 128.3 (+, CH, CAr), 127.8 (+, CH, CAr), 126.5 (+, CH, CAr), 82.1 (Cq., C(CH3)3), 60.6 (+, CH, CHCOOtBu), 46.8 (–, CH2), 35.4 (–, CH2), 35.2 (–, CH2), 33.8 (–, CH2), 33.1 (–, CH2), 30.0 (–, CH2), 28.2 (3C, +, CH3), 24.4 (–, CH2).
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 6.91 (d, J = 7.0 Hz, 1H, HAr), 6.87 (s, 1H, HAr), 6.68–6.58 (m, 1H, NH), 6.53 (d, J = 7.7 Hz, 2H, HAr), 6.41 (d, J = 7.9 Hz, 2H, HAr), 6.35 (d, J = 7.8 Hz, 1H, HAr), 4.45 (d, J = 7.4 Hz, 1H, NCH2CH2CH2CH), 3.69–3.52 (m, 2H, NCH2CH2CH2CH), 3.28 (ddd, J = 14.0, 9.4, 1.8 Hz, 1H, HPc), 3.21–2.90 (m, 6H, HPc), 2.78 (ddd, J = 14.1, 10.3, 6.8 Hz, 1H, HPc), 2.34 –2.01 (m, 4H, NCH2CH2CH2CH), 1.50 (s, 9H, CCH3).
DOI: 10.14272/rijpilmkagsmqk-hszrjfapsa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H32N2O3/c1-26(2,3)31-24(29)23-5-4-16-28(23)25(30)27-22-17-20-11-10-18-6-8-19(9-7-18)12-14-21(22)15-13-20/h6-9,13,15,17,23H,4-5,10-12,14,16H2,1-3H3,(H,27,30)/t23-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, cm-1) ṽ = 3305 (w), 2975 (w), 2929 (w), 1738 (m), 1638 (m), 1595 (w), 1521 (m), 1479 (m), 1455 (w), 1412 (w), 1380 (m), 1358 (m), 1346 (m), 1265 (w), 1221 (w), 1208 (w), 1180 (w), 1145 (m), 1106 (w), 1091 (w), 1079 (w), 980 (w), 933 (w), 899 (w), 884 (w), 868 (w), 850 (w), 827 (w), 796 (w), 759 (w), 745 (w), 717 (w), 654 (w), 623 (w), 611 (w), 584 (w), 516 (w), 470 (w), 387 (w).
DOI: 10.14272/ytzbfobfiwzwgz-sibvezhusa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H30N2O2/c1-19(26(30)24-6-4-3-5-7-24)29(2)27(31)28-25-18-22-13-12-20-8-10-21(11-9-20)14-16-23(25)17-15-22/h3-11,15,17-19,26,30H,12-14,16H2,1-2H3,(H,28,31)/t19-,26-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.46–7.41 (m, 2H, HAr), 7.37 (dd, J = 8.2, 6.4 Hz, 2H, HAr), 7.35–7.29 (m, 1H, HAr), 6.98 (s, 1H, NH), 6.76 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 6.70 (s, 1H, HAr), 6.56 (dd, J = 7.8, 1.8 Hz, 1H, HAr), 6.49 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 6.45–6.38 (m, 2H, HAr), 6.35 (d, J = 7.8, 1.5 Hz, 1H, HAr), 4.88 (d, J = 3.3 Hz, 1H, CHOH), 4.51 (qd, J = 7.1, 3.2 Hz, 1H, CH3CHN), 3.26 (s, 1H, OH), 3.26–3.09 (m, 2H, HPc), 3.08–2.92 (m, 5H, HPc), 2.75 (ddd, J = 14.1, 10.4, 6.8 Hz, 1H, HPc), 2.60 (s, 3H, CONCH3), 1.32 (d, J = 7.1 Hz, 3H, CH3CHN).The spectrum contains dichloromethane and 10% impurities.
DOI: 10.14272/ytzbfobfiwzwgz-sibvezhusa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H30N2O2/c1-19(26(30)24-6-4-3-5-7-24)29(2)27(31)28-25-18-22-13-12-20-8-10-21(11-9-20)14-16-23(25)17-15-22/h3-11,15,17-19,26,30H,12-14,16H2,1-2H3,(H,28,31)/t19-,26-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 157.0 (Cq, CO), 141.2 (Cq, CAr), 141.0 (Cq, CAr), 139.6 (Cq, 2C, CAr), 138.7 (Cq, CAr), 137.9 (Cq, CAr), 135.1 (+, CH, CAr), 133.3 (+, CH, CAr), 133.2 (+, CH, CAr), 132.2 (+, CH, CAr), 129.1 (Cq, CAr), 128.5 (+, 2C, CH, CAr), 128.2 (+, CH, CAr), 128.0 (+, CH, CAr), 127.6 (+, CH, CAr), 126.8 (+, 2C, CH, CAr), 126.5 (+, CH, CAr), 78.0 (+, CH, CHOH), 58.3 (+, CH, CH3CHN), 35.4 (–, CH2), 35.2 (–, CH2), 33.9 (–, CH2), 33.1 (–, CH2), 31.8 (+, CH3, CONCH3) 14.2 (+, CH3, CH3CHN).The spectrum contains dichloromethane and 10% impurities according to 1H NMR.
DOI: 10.14272/ytzbfobfiwzwgz-sibvezhusa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C27H30N2O2/c1-19(26(30)24-6-4-3-5-7-24)29(2)27(31)28-25-18-22-13-12-20-8-10-21(11-9-20)14-16-23(25)17-15-22/h3-11,15,17-19,26,30H,12-14,16H2,1-2H3,(H,28,31)/t19-,26-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, cm–1) ṽ = 3173 (w), 2927 (m), 2856 (w), 1626 (vs), 1604 (m), 1568 (m), 1521 (vs), 1499 (m), 1483 (m), 1453 (s), 1442 (s), 1417 (vs), 1385 (s), 1341 (vs), 1316 (s), 1286 (m), 1255 (m), 1149 (vs), 1103 (w), 1043 (m), 1027 (w), 989 (w), 929 (vw), 897 (w), 796 (w), 752 (s), 715 (s), 703 (vs), 650 (s), 630 (w), 602 (m), 585 (w), 574 (s), 516 (s), 489 (w), 419 (w).
DOI: 10.14272/ytzbfobfiwzwgz-sibvezhusa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C27H30N2O2/c1-19(26(30)24-6-4-3-5-7-24)29(2)27(31)28-25-18-22-13-12-20-8-10-21(11-9-20)14-16-23(25)17-15-22/h3-11,15,17-19,26,30H,12-14,16H2,1-2H3,(H,28,31)/t19-,26-/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 415.3 (100) [M+H]+, 414.4 (63) [M–H]+ , 397.3 (14) [M–OH]+ , 307.2 (21) [M–C7H6OH]+. HRMS (FAB, [M+H]+, C27H31O2N2) calcd 415.2386; found 415.2387.
DOI: 10.14272/ytzbfobfiwzwgz-sibvezhusa-n.2
title: C27H30N2O2
title: InChI=1S/C27H30N2O2/c1-19(26(30)24-6-4-3-5-7-24)29(2)27(31)28-25-18-22-13-12-20-8-10-21(11-9-20)14-16-23(25)17-15-22/h3-11,15,17-19,26,30H,12-14,16H2,1-2H3,(H,28,31)/t19-,26-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C27H30N2O2/c1-19(26(30)24-6-4-3-5-7-24)29(2)27(31)28-25-18-22-13-12-20-8-10-21(11-9-20)14-16-23(25)17-15-22/h3-11,15,17-19,26,30H,12-14,16H2,1-2H3,(H,28,31)/t19-,26-/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/ytzbfobfiwzwgz-sibvezhusa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H30N2O2/c1-19(26(30)24-6-4-3-5-7-24)29(2)27(31)28-25-18-22-13-12-20-8-10-21(11-9-20)14-16-23(25)17-15-22/h3-11,15,17-19,26,30H,12-14,16H2,1-2H3,(H,28,31)/t19-,26-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.44 (d, J = 6.8 Hz, 2H, HAr), 7.39 (t, J = 7.3 Hz, 2H, HAr), 7.36–7.31 (m, 1H, HAr), 6.82 (dd, J = 7.6, 1.9 Hz, 1H, HAr), 6.75 (s, 1H, NH), 6.55 (d, J = 7.8, 1.4 Hz, 1H, HAr), 6.52–6.47 (m, 1H, HAr), 6.46–6.43 (m, 2H, HAr), 6.39 (d, J = 7.8 Hz, 1H, HAr), 6.31 (s, 1H, HAr), 4.83 (d, J = 3.2 Hz, 1H, CHOH), 4.48 (qd, J = 7.4, 4.5 Hz, 1H, CH3CHN), 3.27–3.09 (m, 2H, HPc), 3.05 (s, 1H, OH), 3.08–2.87 (m, 5H, HPc), 2.76 (ddd, J = 14.0, 10.3, 6.8 Hz, 1H, HPc), 2.57 (s, 3H, CONCH3), 1.30 (d, J = 7.0 Hz, 3H, CH3CHN).The spectrum contains 3% impurities.