cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc23dv5k
title: CCDC 1948758: Experimental Crystal Structure Determination

description: Related Article: Wen-Li Wang, Xiao-Qin Liu, Dong-Rong Zhu, Chen Chen, Li-Jie Gong, Jiang-Min Zhu, Tian-Yu Zhu, Jian-Guang Luo, Ling-Yi Kong|2021|Tetrahedron|83|131952|doi:10.1016/j.tet.2021.131952
DOI: 10.5517/ccdc.csd.cc23dv9p
title: CCDC 1948762: Experimental Crystal Structure Determination

description: Related Article: Wen-Li Wang, Xiao-Qin Liu, Dong-Rong Zhu, Chen Chen, Li-Jie Gong, Jiang-Min Zhu, Tian-Yu Zhu, Jian-Guang Luo, Ling-Yi Kong|2021|Tetrahedron|83|131952|doi:10.1016/j.tet.2021.131952
DOI: 10.5517/ccdc.csd.cc24nbw1
title: CCDC 1985763: Experimental Crystal Structure Determination

description: Related Article: Mohammed M. Abadleh, Ahmad H. Abdullah, Firas F. Awwadi, Mustafa M. El-Abadelah|2021|Tetrahedron|83|131957|doi:10.1016/j.tet.2021.131957
DOI: 10.5517/ccdc.csd.cc257r17
title: CCDC 2003438: Experimental Crystal Structure Determination

description: Related Article: Eugene S. Vasilyev, Sergey N. Bizyaev, Vladislav Yu. Komarov, Alexey V. Tkachev|2021|Tetrahedron|83|131979|doi:10.1016/j.tet.2021.131979
DOI: 10.14272/mijbntygwsazsg-liqrdyassa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) (N-[(E)-[(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propylidene]amino]-4-methylbenzenesulfonamide)
title: InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.5517/ccdc.csd.cc257r28
title: CCDC 2003439: Experimental Crystal Structure Determination

description: Related Article: Eugene S. Vasilyev, Sergey N. Bizyaev, Vladislav Yu. Komarov, Alexey V. Tkachev|2021|Tetrahedron|83|131979|doi:10.1016/j.tet.2021.131979
DOI: 10.14272/mijbntygwsazsg-liqrdyassa-n.1
title: C30H44N2O3S
title: InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: This dataset contains experimental data from a sample (N-[(E)-[(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propylidene]amino]-4-methylbenzenesulfonamide, InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/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) high resolution fast-atom bombardment mass spectrometry (HRFABMS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.5517/ccdc.csd.cc257r39
title: CCDC 2003440: Experimental Crystal Structure Determination

description: Related Article: Eugene S. Vasilyev, Sergey N. Bizyaev, Vladislav Yu. Komarov, Alexey V. Tkachev|2021|Tetrahedron|83|131979|doi:10.1016/j.tet.2021.131979
DOI: 10.14272/mijbntygwsazsg-liqrdyassa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-[(E)-[(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propylidene]amino]-4-methylbenzenesulfonamide)
title: InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.79 (d, J = 8.3 Hz, 2H, ArH), 7.30 (d, J = 8.1 Hz, 2H, ArH), 7.23 (s, 1H, NH), 6.97 (d, J = 7.2 Hz, 1H, 22-CHN), 3.32 (s, 3H, OCH3), 2.76 (t, J = 2.9 Hz, 1H, 6-CHOCH3), 2.42 (s, 3H, ArCH3), 2.35 (dp, J = 9.8, 6.9 Hz, 1H, 20-CH), 1.91–1.82 (m, 2H), 1.77–1.67 (m, 2H), 1.57–1.46 (m, 3H), 1.44–1.30 (m, 3H), 1.29–1.19 (m, 1H), 1.17–0.93 (m, 11H, contains 1.02 (d, J = 6.7 Hz, 3H, 21-CH3), 1.01 (s, 3H, 19-CH3)), 0.91–0.74 (m, 3H), 0.67–0.62 (m, 4H, contains 0.65 (s, 3H, 18-CH3)), 0.43 (dd, J = 8.0, 5.1 Hz, 1H, 4-CHH).
DOI: 10.5517/ccdc.csd.cc257r4b
title: CCDC 2003441: Experimental Crystal Structure Determination

description: Related Article: Eugene S. Vasilyev, Sergey N. Bizyaev, Vladislav Yu. Komarov, Alexey V. Tkachev|2021|Tetrahedron|83|131979|doi:10.1016/j.tet.2021.131979
DOI: 10.14272/mijbntygwsazsg-liqrdyassa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) (N-[(E)-[(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propylidene]amino]-4-methylbenzenesulfonamide)
title: InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3190 (w), 3057 (vw), 2925 (m), 2867 (m), 1596 (w), 1442 (w), 1351 (s), 1319 (m), 1166 (vs), 1094 (s), 1084 (vs), 1024 (s), 973 (m), 933 (s), 878 (m), 813 (s), 666 (vs), 603 (s), 581 (vs), 547 (vs), 503 (s) cm–1.
DOI: 10.14272/mijbntygwsazsg-liqrdyassa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) (N-[(E)-[(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propylidene]amino]-4-methylbenzenesulfonamide)
title: InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS (FAB, 3-NBA, m/z): calcd for C30H45O3N2S, [M+H]+: 513.3151; found 513.3153.
DOI: 10.14272/mijbntygwsazsg-liqrdyassa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (N-[(E)-[(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propylidene]amino]-4-methylbenzenesulfonamide)
title: InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA): m/z (%) = 513 (100) [M+H]+, 512 (5) [M]+, 511 (12) [M–H]+, 481 (33) [M–OCH3]+, 357 (4) [M–Ts]+, 325 (8) [M–Ts–CH3OH]+, 295 (6) [C20H31]+, 255 (6) [C19H27]+, 253 (11) [C19H25]+
DOI: 10.5517/ccdc.csd.cc25sszr
title: CCDC 2019835: Experimental Crystal Structure Determination

description: Related Article: Yuichiro Kawamoto, Fuka Karube, Toyoharu Kobayashi, Hisanaka Ito|2020|Org.Lett.|22|7609|doi:10.1021/acs.orglett.0c02811
description: Related Article: Yuichiro Kawamoto, Fuka Karube, Toyoharu Kobayashi, Hisanaka Ito|2021|Tetrahedron|83|131958|doi:10.1016/j.tet.2021.131958
DOI: 10.14272/mijbntygwsazsg-liqrdyassa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-[(E)-[(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propylidene]amino]-4-methylbenzenesulfonamide)
title: InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 157.8 (+, CHN-22), 144.1 (Cq, C-Ar), 135.3 (Cq, C-Ar), 129.6 (+, 2C, CH-Ar), 128.0 (+, 2C, CH-Ar), 82.3 (+, CHOCH3-6), 56.6 (+, OCH3), 56.2 (+, CH), 53.7 (+, CH), 48.0 (+, CH), 43.4 (Cq), 43.1 (Cq), 39.9 (–, CH2), 39.6 (+, CH-20), 35.2 (Cq, C-5), 35.1 (–, CH2), 33.4 (–, CH2), 30.5 (+, CH), 27.3 (–, CH2), 24.9 (–, CH2), 24.2 (–, CH2), 22.7 (–, CH2), 21.6 (+, CH3-Ar), 21.4 (+, CH-3), 19.3 (+, CH3-19), 17.4 (+, CH3-21), 13.1 (–, CH2-4), 12.5 (+, CH3-18).
DOI: 10.5517/ccdc.csd.cc260mhc
title: CCDC 2026392: Experimental Crystal Structure Determination

description: Related Article: Mohammed M. Abadleh, Ahmad H. Abdullah, Firas F. Awwadi, Mustafa M. El-Abadelah|2021|Tetrahedron|83|131957|doi:10.1016/j.tet.2021.131957
DOI: 10.14272/ykihzjyawypkik-vvbrjhljsa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C26H40O2/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h14-23H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS (FAB, 3-NBA, m/z): calcd for C26H40O2, [M]+: 384.3028; found 384.3029.
DOI: 10.14272/ykihzjyawypkik-vvbrjhljsa-n.1
title: C26H40O2
title: InChI=1S/C26H40O2/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h14-23H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C26H40O2/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h14-23H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1). The datasets from the following experiments are available: fast-atom bombardment mass spectrometry (FABMS) high resolution fast-atom bombardment mass spectrometry (HRFABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.5517/ccdc.csd.cc26gbgh
title: CCDC 2039566: Experimental Crystal Structure Determination

description: Related Article: Niall Collins, Goar Sánchez-Sanz, Paul Evans|2021|Tetrahedron|83|131933|doi:10.1016/j.tet.2021.131933
DOI: 10.14272/ykihzjyawypkik-vvbrjhljsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H40O2/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h14-23H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHZ, CD2Cl2, ppm): δ = 8.89 (d, J = 5.8 Hz, 1H, 24-CHO), 3.27 (s, 3H, OCH3), 2.73 (t, J = 2.9 Hz, 1H, 6-CH), 1.96 (dt, J = 12.5, 3.4 Hz, 1H, CHH), 1.90–1.59 (m, 6H), 1.54–1.22 (m, 7H), 1.22–1.03 (m, 8H, contains 1.05 (d, J = 6.7 Hz, 3H, 21-CH3)), 1.03–0.81 (m, 8H, contains 0.99 (s, 3H, 19-CH3)), 0.68 (s, 3H, 18-CH3), 0.61 (dd, J = 5.0, 3.7 Hz, 1H, 4-CH2), 0.40 (dd, J = 8.0, 5.0 Hz, 1H, 4-CH2). The spectrum contains additional signals due to approx. 11% minor diastereomers.
DOI: 10.14272/ykihzjyawypkik-vvbrjhljsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H40O2/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h14-23H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3058 (vw), 2931 (s), 2867 (s), 2721 (vw), 1704 (vs), 1455 (m), 1381 (w), 1095 (vs), 1016 (s), 863 (m), 613 (w) cm–1.
DOI: 10.14272/ykihzjyawypkik-vvbrjhljsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H40O2/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h14-23H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA): m/z (%) = 384 (21) [M]+, 383 (36) [M–H]+, 369 (15) [M–CH3]+, 354 (28) [M–CH2O]+, 353 (100) [M–OCH3]+, 352 (23) [M–CH3OH]+, 255 (23) [C19H27]+, 253 (25) [C19H25]+, 213 (14) [C16H21]+.
DOI: 10.5517/ccdc.csd.cc26lgx6
title: CCDC 2043548: Experimental Crystal Structure Determination

description: Related Article: Andres R. Gomez-Angel, James R. Donald, James D. Firth, Claudia De Fusco, R. Ian Storer, Daniel J. Cox, Peter O’Brien|2021|Tetrahedron|83|131961|doi:10.1016/j.tet.2021.131961
DOI: 10.14272/ykihzjyawypkik-vvbrjhljsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H40O2/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h14-23H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHZ, CD2Cl2, ppm): δ = 201.0 (+, CHO-24), 82.7 (+, CH-6), 58.2 (+, CH), 56.7 (+, OCH3), 56.4 (+, CH), 48.3 (+, CH), 43.7 (Cq), 43.3 (Cq), 40.5 (–, CH2), 39.5 (+, CH), 35.7 (Cq, C-5), 35.3 (–, CH2), 33.7 (–, CH2), 32.8 (+, CH), 30.9 (+, CH), 29.6 (+, CH), 28.3 (–, CH2), 25.3 (–, CH2), 24.6 (–, CH2), 23.1 (–, CH2), 21.9 (+, CH-3), 20.0 (+, CH3-21), 19.5 (+, CH3-19), 13.2 (–, CH2-4), 12.3 (+, CH3-18), 12.0 (–, CH2-221).
DOI: 10.5517/ccdc.csd.cc26m3jh
title: CCDC 2044156: Experimental Crystal Structure Determination

description: Related Article: Yuichiro Kawamoto, Fuka Karube, Toyoharu Kobayashi, Hisanaka Ito|2021|Tetrahedron|83|131958|doi:10.1016/j.tet.2021.131958
DOI: 10.14272/dwchtvqqwokngw-rwnqqkcbsa-n.2
title: C24H38O
title: InChI=1S/C24H38O/c1-6-15(2)18-7-8-19-17-13-21(25-5)24-14-16(24)9-12-23(24,4)20(17)10-11-22(18,19)3/h6,15-21H,1,7-14H2,2-5H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1

description: This dataset contains experimental data from a sample ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(2R)-but-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane, InChI=1S/C24H38O/c1-6-15(2)18-7-8-19-17-13-21(25-5)24-14-16(24)9-12-23(24,4)20(17)10-11-22(18,19)3/h6,15-21H,1,7-14H2,2-5H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) high resolution fast-atom bombardment mass spectrometry (HRFABMS)
DOI: 10.14272/dwchtvqqwokngw-rwnqqkcbsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(2R)-but-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C24H38O/c1-6-15(2)18-7-8-19-17-13-21(25-5)24-14-16(24)9-12-23(24,4)20(17)10-11-22(18,19)3/h6,15-21H,1,7-14H2,2-5H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA): m/z (%) = 342 (16) [M]+, 341 (51) [M-H]+, 311 (33) [M-OCH3]+, 309 (28) [M–CH3OH–H]+, 255 (21) [C19H27]+, 253 (39) [C19H25]+.
DOI: 10.14272/dwchtvqqwokngw-rwnqqkcbsa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(2R)-but-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C24H38O/c1-6-15(2)18-7-8-19-17-13-21(25-5)24-14-16(24)9-12-23(24,4)20(17)10-11-22(18,19)3/h6,15-21H,1,7-14H2,2-5H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS (FAB, 3-NBA, m/z): calcd for C24H37O, [M–H]+: 341.2844; found 341.2845.
DOI: 10.14272/dwchtvqqwokngw-rwnqqkcbsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(2R)-but-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C24H38O/c1-6-15(2)18-7-8-19-17-13-21(25-5)24-14-16(24)9-12-23(24,4)20(17)10-11-22(18,19)3/h6,15-21H,1,7-14H2,2-5H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3058 (vw), 2929 (vs), 2866 (s), 1585 (w), 1455 (s), 1438 (s), 1373 (m), 1198 (m), 1183 (m), 1094 (vs), 1024 (vs), 1016 (vs), 914 (m), 898 (m), 861 (m), 735 (vs), 690 (vs), 615 (m), 473 (m) cm–1.
DOI: 10.14272/dwchtvqqwokngw-rwnqqkcbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(2R)-but-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C24H38O/c1-6-15(2)18-7-8-19-17-13-21(25-5)24-14-16(24)9-12-23(24,4)20(17)10-11-22(18,19)3/h6,15-21H,1,7-14H2,2-5H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 145.5 (+, CH­22), 111.6 (–, CH2-23), 82.6 (+, CH-6), 56.72 (+, OCH3), 56.69 (+, CH), 55.8 (+, CH), 48.2 (+, CH), 43.5 (Cq), 42.9 (Cq), 41.4 (+, CH-20), 40.3 (–, CH2), 35.5 (Cq, C-5), 35.2 (–, CH2), 33.5 (–, CH2), 30.6 (+, CH), 28.6 (–, CH2), 25.1 (–, CH2), 24.3 (–, CH2), 22.9 (–, CH2), 21.7 (+, CH-3), 20.3 (+, CH3-21), 19.5 (+, CH3-19), 13.2 (–, CH2-4), 12.6 (+, CH3-18).
DOI: 10.5517/ccdc.csd.cc265bmc
title: CCDC 2030922: Experimental Crystal Structure Determination

description: Related Article: Maxime De Abreu, Philippe Belmont, Etienne Brachet|2021|J.Org.Chem.|86|3758|doi:10.1021/acs.joc.0c02540
DOI: 10.14272/dwchtvqqwokngw-rwnqqkcbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(2R)-but-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C24H38O/c1-6-15(2)18-7-8-19-17-13-21(25-5)24-14-16(24)9-12-23(24,4)20(17)10-11-22(18,19)3/h6,15-21H,1,7-14H2,2-5H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 5.67 (ddd, J = 17.1, 10.2, 8.4 Hz, 1H, 22-CH), 4.90 (ddd, J = 17.1, 2.1, 0.9 Hz, 1H, 23-CHH), 4.81 (dd, J = 10.2, 2.1 Hz, 1H, 23-CHH), 3.32 (s, 3H, OCH3), 2.77 (t, J = 2.9 Hz, 1H, 6-CHOCH3), 2.08 (ddt, J = 15.7, 9.3, 6.8 Hz, 1H, 20-CH), 1.97 (dt, J = 12.6, 3.5 Hz, 1H, CHH), 1.89 (dt, J = 13.4, 3.1 Hz, 1H, CHH), 1.81–1.64 (m, 3H), 1.63–1.46 (m, 3H), 1.45–1.34 (m, 2H, CH2), 1.33–1.22 (m, 1H, CHH), 1.20–1.00 (m, 11H, contains 1.03 (d, J = 6.3 Hz, 3H, 21-CH3), 1.02 (s, 3H, 19-CH3)), 0.93–0.77 (m, 3H), 0.74 (s, 3H, 18-CH3), 0.65 (dd, J = 5.1, 3.7 Hz, 1H, 4-CHH), 0.43 (dd, J = 8.1, 5.0 Hz, 1H, 4-CHH).
DOI: 10.14272/yusxswpukfkbni-liddljrisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (ethyl (1S,2R)-2-[(1R)-1-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropane-1-carboxylate)
title: InChI=1S/C28H44O3/c1-6-31-25(29)19-13-18(19)16(2)21-7-8-22-20-14-24(30-5)28-15-17(28)9-12-27(28,4)23(20)10-11-26(21,22)3/h16-24H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHZ, CD2Cl2, ppm): δ = 4.13–4.03 (m, 2H, OCH2CH3), 3.28 (s, 3H, OCH3), 2.74 (t, J = 2.9 Hz, 1H, 6-CH), 1.96 (dt, J = 12.5, 3.4 Hz, 1H, CHH), 1.90–1.60 (m, 5H), 1.54–1.36 (m, 6H), 1.36–1.26 (m, 1H, CH), 1.22 (t, J = 7.1 Hz, 3H, OCH2CH3), 1.20–0.96 (m, 12H, contains 1.01 (d, J = 6.7 Hz, 3H, 21-CH3), 0.99 (s, 3H, 19-CH3)), 0.92–0.80 (m, 4H), 0.67 (s, 3H, 18-CH3), 0.63–0.58 (m, 2H), 0.40 (dd, J = 8.0, 5.0 Hz, 1H, 4-CHH).
DOI: 10.14272/yusxswpukfkbni-liddljrisa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) (ethyl (1S,2R)-2-[(1R)-1-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropane-1-carboxylate)
title: InChI=1S/C28H44O3/c1-6-31-25(29)19-13-18(19)16(2)21-7-8-22-20-14-24(30-5)28-15-17(28)9-12-27(28,4)23(20)10-11-26(21,22)3/h16-24H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/yusxswpukfkbni-liddljrisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (ethyl (1S,2R)-2-[(1R)-1-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropane-1-carboxylate)
title: InChI=1S/C28H44O3/c1-6-31-25(29)19-13-18(19)16(2)21-7-8-22-20-14-24(30-5)28-15-17(28)9-12-27(28,4)23(20)10-11-26(21,22)3/h16-24H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C-NMR (126 MHZ, CD2Cl2, ppm): δ = 174.4 (Cq, COOEt), 82.7 (+, CH-6), 60.5 (–, OCH2CH3), 58.2 (+, CH), 56.7 (+, OCH3), 56.5 (+, CH), 48.4 (+, CH), 43.7 (Cq), 43.2 (Cq), 40.4 (–, CH2), 39.8 (+, CH2), 35.7 (Cq, C-5), 35.4 (+, CH2), 33.7 (+, CH2), 31.0 (+, CH), 30.6 (+, CH), 28.1 (–, CH2), 25.3 (–, CH2), 24.6 (–, CH2), 23.1 (–, CH2), 22.6 (+, CH), 21.9 (+, CH), 19.8 (+, CH3-21), 19.5 (+, CH3-19), 14.6 (+, OCH2CH3), 13.3 (–, CH2-4), 12.9 (–, CH2), 12.3 (+, CH3-18).
DOI: 10.14272/yusxswpukfkbni-liddljrisa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) (ethyl (1S,2R)-2-[(1R)-1-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropane-1-carboxylate)
title: InChI=1S/C28H44O3/c1-6-31-25(29)19-13-18(19)16(2)21-7-8-22-20-14-24(30-5)28-15-17(28)9-12-27(28,4)23(20)10-11-26(21,22)3/h16-24H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS (FAB, 3-NBA, m/z): calcd for C28H44O3, [M]+: 428.3290; found 428.3289.
DOI: 10.14272/yusxswpukfkbni-liddljrisa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (ethyl (1S,2R)-2-[(1R)-1-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropane-1-carboxylate)
title: InChI=1S/C28H44O3/c1-6-31-25(29)19-13-18(19)16(2)21-7-8-22-20-14-24(30-5)28-15-17(28)9-12-27(28,4)23(20)10-11-26(21,22)3/h16-24H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA): m/z (%) = 429 (13) [M+H]+, 428 (21) [M]+, 427 (31) [M–H]+, 413 (11) [M–CH3]+, 397 (100) [M–OCH3]+, 396 (18) [M–CH3OH]+, 255 (12) [C19H27]+, 253 (17) [C19H25]+, 213 (10) [C16H21]+.
DOI: 10.14272/yusxswpukfkbni-liddljrisa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) (ethyl (1S,2R)-2-[(1R)-1-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropane-1-carboxylate)
title: InChI=1S/C28H44O3/c1-6-31-25(29)19-13-18(19)16(2)21-7-8-22-20-14-24(30-5)28-15-17(28)9-12-27(28,4)23(20)10-11-26(21,22)3/h16-24H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2942 (m), 2932 (m), 2870 (m), 1717 (vs), 1458 (w), 1333 (s), 1204 (m), 1170 (vs), 1098 (vs), 1038 (m), 1014 (m), 990 (w), 867 (m), 744 (w), 615 (w), 569 (vw) cm–1.