cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/aqobczgnyidkij-cexmqfldsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CD2Cl2, ppm) δ = 138.9 (+, CH-22), 129.6 (+, CH-23), 82.7 (+, CHOCH3-6), 57.0 (+, CH), 56.7 (+, OCH3), 56.6 (+, CH), 51.7 (+, CH), 48.4 (+, CH), 43.7 (Cq), 43.0 (Cq), 41.0 (+, CH-20), 40.6 (–, CH2), 35.7 (Cq, C-5), 35.4 (–, CH2), 33.3 (–, CH2), 32.4 (+, CH), 30.9 (+, CH), 29.4 (–, CH2), 25.8 (–, CH2), 25.3 (–, CH2), 24.7 (–, CH2), 23.1 (–, CH2), 21.9 (+, CH-3), 21.4 (+, CH3-21), 21.3 (+, CH3-26), 19.5 (+, CH3-19), 19.2 (+, CH3-27), 13.3 (–, CH2-4), 12.6 (+, CH3-242), 12.5 (+, CH3-18).
DOI: 10.14272/aqobczgnyidkij-cexmqfldsa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22-,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 C30H50O, [M]+: 426.3856; found 426.3854.
DOI: 10.14272/aqobczgnyidkij-cexmqfldsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22-,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 (%) = 426 (20) [M]+, 425 (62) [M–H]+, 411 (6) [M–CH3]+, 395 (18) [M–OCH3]+, 393 (25) [M–CH3OH–H]+, 255 (33) [C19H27]+, 253 (42) [C19H25]+.
DOI: 10.14272/amhynjzgkpxoop-wgrygthwsa-n.2
title: C23H36O2
title: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1

description: This dataset contains experimental data from a sample ((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]propanal, InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/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)
DOI: 10.14272/amhynjzgkpxoop-wgrygthwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((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]propanal)
title: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm): δ = 205.4 (+, CHO-22), 82.4 (+, CH-6), 56.7 (+, OCH3), 55.9 (+, CH), 51.3 (+, CH), 49.7 (+, CH-20), 48.2 (+, CH), 43.6 (Cq), 43.5 (Cq), 40.1(–, CH2), 35.4 (Cq, C-5), 35.2 (–, CH2), 33.5 (–, CH2), 30.7 (+, CH), 27.3 (–, CH2), 25.1 (–, CH2), 24.7 (–, CH2), 22.8 (–, CH2), 21.6 (+, CH‑3), 19.4 (+, CH3-19), 13.6 (+, CH3‑21), 13.2 (–, CH2-4), 12.7 (+, CH3-18).
DOI: 10.14272/amhynjzgkpxoop-wgrygthwsa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ((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]propanal)
title: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS (FAB, 3-NBA, m/z): calcd for C23H36O2, [M]+: 344.2715; found 344.2715.
DOI: 10.14272/amhynjzgkpxoop-wgrygthwsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ((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]propanal)
title: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA): m/z (%) = 344 (20) [M]+, 343 (41) [M–H]+, 329 (63) [M–CH3]+, 313 (59) [M–OCH3]+, 285 (45) [M–C3H6O–H]+, 283 (58) [M–C3H6O–H2–H]+, 255 (62) [C19H27]+, 253 (45) [C19H25]+. Comment: M+16 was detected probably due to the oxidation of the aldehyde to the corresponding acid.
DOI: 10.14272/amhynjzgkpxoop-wgrygthwsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ((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]propanal)
title: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3060 (w), 2932 (vs), 2867 (s), 1718 (vs), 1453 (s), 1383 (m), 1184 (m), 1094 (vs), 1018 (s), 999 (m), 885 (m), 861 (m), 613 (m) cm–1.
DOI: 10.14272/amhynjzgkpxoop-wgrygthwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((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]propanal)
title: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,22-,23+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm): δ = 9.57 (d, J = 3.2 Hz, 1H, 22‑CHO), 3.32 (s, 3H, OCH3), 2.77 (t, J = 2.8 Hz, 1H, 6-CH), 2.36 (dqd, J = 10.1, 6.8, 3.2 Hz, 1H, 20-CH), 1.96–1.81 (m, 3H), 1.80–1.70 (m, 2H), 1.70–1.57 (m, 1H), 1.55–1.34 (m, 6H), 1.28–1.15 (m, 2H), 1.12–1.04 (m, 8H, contains 1.11 (d, J = 6.8 Hz, 3H, 21-CH3), 1.02 (s, 3H, 19‑CH3)), 0.93–0.80 (m, 3H), 0.76 (s, 3H, 18-CH3), 0.65 (t, J = 4.4 Hz, 1H, 4-CHH), 0.44 (dd, J = 8.0, 5.1 Hz, 1H, 4-CHH).
DOI: 10.14272/ivlsdatxnomano-wuxlkisssa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHZ, CDCl3, ppm) δ = 3.32 (s, 3H, OCH3), 2.77 (t, J = 2.9 Hz, 1H, 6-CHOCH3), 2.72 (hept, J = 6.9 Hz, 1H, 25-CH), 1.98–1.85 (m, 3H), 1.84–1.66 (m, 3H), 1.65–1.56 (m, 1H, CHH), 1.55–1.47 (m, 2H), 1.47–1.32 (m, 3H), 1.31–1.21 (m, 2H), 1.19–0.96 (m, 17H, contains 1.14 (d, J = 7.0 Hz, 3H, 27-CH3), 1.11 (d, J = 6.8 Hz, 3H, 26-CH3), 1.01 (s, 3H, 19-CH3), 1.00 (d, J = 6.7 Hz, 3H, 21-CH3)), 0.93–0.78 (m, 4H), 0.70–0.61 (m, 5H, contains 0.67 (s, 3H, 18-CH3)), 0.43 (dd, J = 8.1, 5.0 Hz, 1H, 4-CHH).
DOI: 10.14272/ivlsdatxnomano-wuxlkisssa-n.1
title: C29H46O2
title: InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1). The datasets from the following experiments are available: fast-atom bombardment mass spectrometry (FABMS) high resolution fast-atom bombardment mass spectrometry (HRFABMS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/ivlsdatxnomano-wuxlkisssa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/ivlsdatxnomano-wuxlkisssa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA): m/z (%) = 426 (38) [M]+, 425 (50) [M–H]+, 411 (12) [M–CH3]+, 395 (100) [M–OCH3]+, 371 (13), 297 (25) [C22H33]+, 255 (19) [C19H27]+, 253 (33) [C19H25]+, 213 (10) [C16H21]+.
DOI: 10.14272/ivlsdatxnomano-wuxlkisssa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHZ, CDCl3, ppm) δ = 214.1 (Cq, CO-24), 82.5 (+, CH-6), 57.8 (+, CH), 56.7 (+, OCH3), 56.3 (+, CH), 48.1 (+, CH), 43.5 (Cq), 43.0 (Cq), 41.5 (+, CH-25), 40.2 (–, CH2), 39.6 (+, CH), 35.3 (Cq, C-5), 35.2 (–, CH2), 33.5 (–, CH2), 32.6 (+, CH), 30.7 (+, CH), 28.9 (+, CH), 28.2 (–, CH2), 25.1 (–, CH2), 24.3 (–, CH2), 22.9 (–, CH2), 21.6 (+, CH), 19.7 (+, CH3-21), 19.4 (+, CH3-19), 18.8 (+, CH3-27), 18.0 (+, CH3-26), 16.2 (–, CH2-221), 13.2 (–, CH2-4), 12.4 (+, CH3-18).
DOI: 10.14272/ivlsdatxnomano-wuxlkisssa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS (FAB, 3-NBA, m/z): calcd for C29H46O2, [M]+: 426.3492; found 426.3495.
DOI: 10.14272/ivlsdatxnomano-wuxlkisssa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3060 (vw), 2956 (s), 2919 (vs), 2866 (s), 1687 (vs), 1459 (m), 1446 (m), 1381 (m), 1346 (m), 1181 (w), 1092 (vs), 1062 (vs), 1017 (s), 966 (m), 914 (m), 880 (w), 861 (m), 815 (w), 615 (w) cm–1.
DOI: 10.14272/jmsdenzfqriiey-vvbrjhljsa-n.1
title: C26H42O2
title: InChI=1S/C26H42O2/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/h15-23,27H,5-14H2,1-4H3/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/C26H42O2/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/h15-23,27H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) fast-atom bombardment mass spectrometry (FABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high resolution fast-atom bombardment mass spectrometry (HRFABMS) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/jmsdenzfqriiey-vvbrjhljsa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C26H42O2/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/h15-23,27H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/jmsdenzfqriiey-vvbrjhljsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H42O2/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/h15-23,27H,5-14H2,1-4H3/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 (%) = 386 (28) [M]+, 385 (37) [M–H]+, 371 (16) [M–CH3]+, 355 (100) [M–OCH3]+, 338 (24) [M–OCH3–OH]+, 337 (86) [M–OCH3–H2O]+, 255 (24) [C19H27]+, 253 (28) [C19H25]+, 213 (22) [C16H21]+.
DOI: 10.14272/jmsdenzfqriiey-vvbrjhljsa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C26H42O2/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/h15-23,27H,5-14H2,1-4H3/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 C26H42O2, [M]+: 386.3185; found 386.3186.
DOI: 10.14272/jmsdenzfqriiey-vvbrjhljsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H42O2/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/h15-23,27H,5-14H2,1-4H3/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) = 3425 (w), 3058 (vw), 2931 (vs), 2863 (vs), 1453 (m), 1383 (m), 1329 (w), 1268 (w), 1201 (w), 1054 (vs), 1030 (vs), 970 (m), 857 (m), 612 (m) cm–1.
DOI: 10.14272/jmsdenzfqriiey-vvbrjhljsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H42O2/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/h15-23,27H,5-14H2,1-4H3/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, CDCl3, ppm): δ = 3.64 (dd, J = 11.1, 6.0 Hz, 1H, CHHOH), 3.32 (s, 3H, OCH3), 3.25 (dd, J = 11.2, 7.8 Hz, 1H, CHHOH), 2.77 (t, J = 2.9 Hz, 1H, 6-CH), 2.00–1.86 (m, 3H), 1.80–1.58 (m, 4H), 1.55–1.46 (m, 3H), 1.44–1.36 (m, 2H), 1.26 (q, J = 9.7 Hz, 1H, CH), 1.19–0.97 (m, 11H, contains 1.01 (s, 3H, 19-CH3), 0.99 (d, J = 6.7 Hz, 3H, 21-CH3)), 0.92–0.71 (m, 4H), 0.69–0.62 (m, 4H, contains 0.66 (s, 3H, 18-CH3)), 0.46–0.36 (m, 2H), 0.29 (dt, J = 8.9, 4.7 Hz, 1H, 221-CHH), 0.23 (dt, J = 8.2, 5.0 Hz, 1H, 221-CHH). The spectrum contains additional signals due to approx. 11% minor diastereomers.
DOI: 10.14272/jmsdenzfqriiey-vvbrjhljsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H42O2/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/h15-23,27H,5-14H2,1-4H3/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, CDCl3, ppm): δ = 82.5 (+, CH-6), 67.3 (–, CH2OH), 58.3 (+, CH), 56.7 (+, OCH3), 56.3 (+, CH), 48.2 (+, CH), 43.5 (Cq), 43.1 (Cq), 40.3 (–, CH2), 40.1 (+, CH), 35.4 (Cq. C-5), 35.2 (–, CH2), 33.5 (–, CH2), 30.7 (+, CH), 28.2 (–, CH22), 25.14 (–, CH2), 25.10 (+, CH), 24.4 (–, CH2), 23.2 (+, CH), 22.9 (–, CH2), 21.6 (+, CH), 20.1 (+, CH3-21), 19.4 (+, CH3-19), 13.2 (–, CH2-4), 12.4 (+, CH3-18), 7.9 (–, CH2-221). The spectrum contains additional signals due to approx. 11% minor diastereomers.
DOI: 10.5517/ccdc.csd.cc21d1k2
title: CCDC 1888413: Experimental Crystal Structure Determination

description: Related Article: Dong-Dong Liang, Shen-Yi Guo, Shuo Tong, Mei-Xiang Wang|2021|Tetrahedron|83|131966|doi:10.1016/j.tet.2021.131966
DOI: 10.14272/oclgzdcboftxrm-piacrfsqsa-n.1
title: C29H48O2
title: InChI=1S/C29H48O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-26,30H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,26?,27-,28-,29+/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C29H48O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-26,30H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,26?,27-,28-,29+/m1/s1). The datasets from the following experiments are available: fast-atom bombardment mass spectrometry (FABMS) high resolution fast-atom bombardment mass spectrometry (HRFABMS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/oclgzdcboftxrm-piacrfsqsa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C29H48O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-26,30H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,26?,27-,28-,29+/m1/s1

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS (FAB, 3-NBA, m/z): calcd for C29H48O2, [M]+: 428.3649; found 428.3651.
DOI: 10.5517/ccdc.csd.cc21d1l3
title: CCDC 1888414: Experimental Crystal Structure Determination

description: Related Article: Dong-Dong Liang, Shen-Yi Guo, Shuo Tong, Mei-Xiang Wang|2021|Tetrahedron|83|131966|doi:10.1016/j.tet.2021.131966
DOI: 10.14272/oclgzdcboftxrm-piacrfsqsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H48O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-26,30H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,26?,27-,28-,29+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHZ, CDCl3, ppm) δ = 3.32 (s, 3H, OCH3), 2.95 (dd, J = 6.7, 4.8 Hz, 1H, 24-CHOH), 2.77 (t, J = 2.9 Hz, 1H, 6-CHOCH3), 2.00–1.87 (m, 3H), 1.83–1.67 (m, 3H), 1.67–1.58 (m, 1H), 1.55–1.46 (m, 2H), 1.46–1.33 (m, 3H), 1.27–1.00 (m, 9H, contains 1.02 (s, 3H, 19-CH3)), 0.97 (d, J = 6.9 Hz, 6H, 26-CH3 and 27-CH3), 0.92–0.77 (m, 7H, contains 0.87 (d, J = 6.7 Hz, 3H, 21-CH3)), 0.69 (s, 3H, 18-CH3), 0.65 (dd, J = 5.0, 3.7 Hz, 1H, 4-CHH), 0.62–0.55 (m, 1H, CH), 0.43 (dd, J = 8.0, 5.0 Hz, 1H, 4-CHH), 0.33 (dt, J = 9.0, 4.7 Hz, 1H, 221-CHH), 0.19 (ddd, J = 8.5, 5.5, 4.5 Hz, 1H, 221-CHH). Missing Signal ( 1H, OH) due to H/D exchange.
DOI: 10.5517/ccdc.csd.cc21d1m4
title: CCDC 1888415: Experimental Crystal Structure Determination

description: Related Article: Dong-Dong Liang, Shen-Yi Guo, Shuo Tong, Mei-Xiang Wang|2021|Tetrahedron|83|131966|doi:10.1016/j.tet.2021.131966
DOI: 10.14272/oclgzdcboftxrm-piacrfsqsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C29H48O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-26,30H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,26?,27-,28-,29+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3493 (w), 3060 (vw), 2932 (vs), 2866 (vs), 2846 (s), 1459 (s), 1380 (m), 1252 (w), 1198 (w), 1152 (w), 1086 (vs), 1016 (s), 992 (m), 914 (m), 891 (w), 860 (m), 815 (w), 660 (w), 615 (w), 541 (w) cm–1.
DOI: 10.14272/oclgzdcboftxrm-piacrfsqsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C29H48O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-26,30H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,26?,27-,28-,29+/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA): m/z (%) = 428 (16) [M]+, 427 (37) [M–H]+, 397 (19) [M–OCH3]+, 379 (100) [M–OCH3–H2O]+, 353 (14) [M–H2–C4H9O]+, 255 (26) [C19H27]+, 253 (45) [C19H25]+, 213 (20) [C16H21]+,
DOI: 10.14272/oclgzdcboftxrm-piacrfsqsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H48O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-26,30H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,26?,27-,28-,29+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHZ, CDCl3, ppm) δ = 82.6 (+, CH-6), 79.1 (+, CH-24), 57.8 (+, CH), 56.7 (+, OCH3), 56.4 (+, CH), 48.2 (+, CH), 43.5 (Cq), 43.0 (Cq), 40.3 (–, CH2), 38.3 (+, CH), 35.4 (Cq, C-5), 35.2 (–, CH2), 34.0 (+, CH), 33.5 (–, CH2), 30.7 (+, CH), 28.3 (–, CH2), 25.1 (–, CH2), 24.4 (–, CH2), 23.5 (+, CH), 23.0 (+, CH), 22.9 (–, CH2), 21.6 (+, CH), 19.5 (+, CH3-26 or CH3-27), 19.4 (+, CH3-19), 18.3 (+, CH3-21), 17.4 (+, CH3-26 or CH3-27), 13.2 (–, CH2-4), 12.4 (+, CH3-18), 5.6 (–, CH2-221).
DOI: 10.5517/ccdc.csd.cc21d1n5
title: CCDC 1888416: Experimental Crystal Structure Determination

description: Related Article: Dong-Dong Liang, Shen-Yi Guo, Shuo Tong, Mei-Xiang Wang|2021|Tetrahedron|83|131966|doi:10.1016/j.tet.2021.131966
DOI: 10.14272/oclgzdcboftxrm-piacrfsqsa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C29H48O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-26,30H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,26?,27-,28-,29+/m1/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.5517/ccdc.csd.cc21d1p6
title: CCDC 1888417: Experimental Crystal Structure Determination

description: Related Article: Dong-Dong Liang, Shen-Yi Guo, Shuo Tong, Mei-Xiang Wang|2021|Tetrahedron|83|131966|doi:10.1016/j.tet.2021.131966
DOI: 10.5517/ccdc.csd.cc21fxv8
title: CCDC 1890220: 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.cc21fxw9
title: CCDC 1890221: 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.cc23dv2g
title: CCDC 1948755: 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