cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ukixbapvinlrjw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-ethyl-5,8-dimethylchromen-2-one)
title: InChI=1S/C13H14O2/c1-4-10-7-11-8(2)5-6-9(3)12(11)15-13(10)14/h5-7H,4H2,1-3H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 50 °C) m/z (%) = 203 (14) [M+H]+, 202 (100) [M]+, 187 (17) [M–CH3]+, 159 (12). HRMS (EI, C13H14O2): calcd. 202.0988; found 202.0988.
DOI: 10.14272/ukixbapvinlrjw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-ethyl-5,8-dimethylchromen-2-one)
title: InChI=1S/C13H14O2/c1-4-10-7-11-8(2)5-6-9(3)12(11)15-13(10)14/h5-7H,4H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.65 (br. s, 1H, CH), 7.18 (d, 3J = 7.5 Hz, 1H, CHar), 6.97 (d, 3J = 7.5 Hz, 1H, CHar), 2.62 (q, 3J = 7.4 Hz, 2H, CCH2), 2.48 (s, 3H, CH3), 2.40 (s, 3H, CH3), 1.26 (t, 3J = 7.4 Hz, 3H, CH2CH3).
DOI: 10.14272/ukixbapvinlrjw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-ethyl-5,8-dimethylchromen-2-one)
title: InChI=1S/C13H14O2/c1-4-10-7-11-8(2)5-6-9(3)12(11)15-13(10)14/h5-7H,4H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.0 (Cq, COO), 152.0 (Cq, 8a-Car), 135.0 (+, CH), 132.7 (Cq, Car), 131.6 (+, CarH), 130.3 (Cq, Car), 125.1 (+, CarH), 123.6 (Cq, Car), 118.1 (Cq, Car), 24.4 (–, CH2), 18.3 (+, CH3), 15.5 (+, CH3), 12.8 (+, CH2CH3).
DOI: 10.14272/ukixbapvinlrjw-uhfffaoysa-n.2
title: 3-Ethyl-5,8-dimethyl-2H-chromen-2-one
title: InChI=1S/C13H14O2/c1-4-10-7-11-8(2)5-6-9(3)12(11)15-13(10)14/h5-7H,4H2,1-3H3

description: This dataset contains experimental data from a sample (3-ethyl-5,8-dimethylchromen-2-one, InChI=1S/C13H14O2/c1-4-10-7-11-8(2)5-6-9(3)12(11)15-13(10)14/h5-7H,4H2,1-3H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ihwnlgxqawteik-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-hexyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C19H26O3/c1-6-7-8-9-10-15-11-16-14(4)17(21-5)12(2)13(3)18(16)22-19(15)20/h11H,6-10H2,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.62 (t, 4J = 1.1 Hz, 1H, CH), 3.68 (s, 3H, OCH3), 2.56 (dt, 3,4J = 7.5, 1.1 Hz, 2H, 3-CCH2), 2.41 (s, 3H, CH3), 2.34 (s, 3H, CH3), 2.30 (s, 3H, CH3), 1.70–1.58 (m, 2H, CH2), 1.44–1.27 (m, 6H, 3 × CH2), 0.93–0.84 (m, 3H, CH2CH3). Spectra contains grease signals at 0.07 ppm and 1.25 ppm.
DOI: 10.14272/ihwnlgxqawteik-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-hexyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C19H26O3/c1-6-7-8-9-10-15-11-16-14(4)17(21-5)12(2)13(3)18(16)22-19(15)20/h11H,6-10H2,1-5H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2927, 2857, 1703, 1598, 1455, 1380, 1336, 1288, 1201, 1138, 1111, 1090, 1036, 1004, 938, 903, 783, 725, 655, 620, 596, 578, 395 cm–1.
DOI: 10.14272/ihwnlgxqawteik-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-hexyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C19H26O3/c1-6-7-8-9-10-15-11-16-14(4)17(21-5)12(2)13(3)18(16)22-19(15)20/h11H,6-10H2,1-5H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 80 °C) m/z (%) = 303 (20) [M+H]+, 302 (100) [M]+, 287 (9) [M–CH3]+, 273 (2) [M–C2H5]+, 259 (10) [M–C3H7]+, 245 (17) [M–C4H9]+, 233 (11), 232 (58), 231 (41) [M–C5H11]+, 217 (19) [M–C6H13]+, 196 (15), 181 (37), 166 (10), 131 (29), 69 (37). HRMS (EI, C19H26O3): calcd. 302.1876; found 302.1875.
DOI: 10.14272/ihwnlgxqawteik-uhfffaoysa-n.2
title: 3-Hexyl-6-methoxy-5,7,8-trimethyl-2H-chromen-2-one
title: InChI=1S/C19H26O3/c1-6-7-8-9-10-15-11-16-14(4)17(21-5)12(2)13(3)18(16)22-19(15)20/h11H,6-10H2,1-5H3

description: This dataset contains experimental data from a sample (3-hexyl-6-methoxy-5,7,8-trimethylchromen-2-one, InChI=1S/C19H26O3/c1-6-7-8-9-10-15-11-16-14(4)17(21-5)12(2)13(3)18(16)22-19(15)20/h11H,6-10H2,1-5H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/ihwnlgxqawteik-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-hexyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C19H26O3/c1-6-7-8-9-10-15-11-16-14(4)17(21-5)12(2)13(3)18(16)22-19(15)20/h11H,6-10H2,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.2 (Cq, COO), 152.9 (Cq, 8a-Car), 148.4 (Cq, CarOCH3), 136.1 (+, CH), 133.7 (Cq, Car), 128.2 (Cq, Car), 123.9 (Cq, Car), 123.2 (Cq, Car), 116.8 (Cq, Car), 60.7 (+, OCH3), 31.8 (–, CH2), 31.2 (–, CH2), 29.1 (–, CH2), 28.4 (–, CH2), 22.8 (–, CH2), 14.2 (+, CH3), 13.3 (+, CH3), 11.9 (+, CH3), 11.3 (+, CH3).
DOI: 10.17179/excli2020-3083/supplementary_data
title: Angiotensin receptor blocker losartan inhibits tumor growth of colorectal cancer

description: The renin-angiotensin system (RAS) is up-regulated in patients with colorectal cancer (CRC) and is reported to be associated with poor prognosis and chemo-resistance. Here we explored the therapeutic potential of targeting RAS in CRC using Losartan, an angiotensin receptor blocker. An integrative-systems biology approach was used to explore a proteome-level dataset of a gene signature that is modulated by Losartan. The anti-proliferative activity of Losartan was evaluated using 2- and 3-dimensional cell culture models. A xenograft model of colon cancer was used to investigate tumor growth with Losartan alone and in combination with 5-FU followed by histological staining (Hematoxylin & Eosin and Masson trichrome staining), biochemical analyses, gene expression analyses by RT-PCR, western blot/IHC, or MMP Gelatin Zymography studies. Effects on cell cycle and cell death were assessed by flow cytometry. Losartan inhibited cell growth and suppressed cell cycle progression, causing an increase in CRC cells in the G1 phase. Losartan significantly reduced tumor growth and enhanced tumor cell necrosis. An impact on the inflammatory response, including up-regulation of pro-inflammatory cytokines and chemokines in CRC cells are potential mechanisms that could partially explain Losartan’s anti-proliferative effects. Moreover, metastasis and angiogenesis were reduced in Losartan-treated mice as observed by inhibited matrix metalloproteinase-2 and -9 activities and decreased tumor vasculature. These data demonstrate the therapeutic potential of combining chemotherapeutic regimens with Losartan to synergistically enhance its activity and target the renin-angiotensin system as a new approach in colorectal cancer treatment.
description: EXCLI Journal; 20:Doc506; ISSN 1611-2156
DOI: 10.14272/diddvsonginced-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-methoxy-5,7,8-trimethyl-3-pentylchromen-2-one)
title: InChI=1S/C18H24O3/c1-6-7-8-9-14-10-15-13(4)16(20-5)11(2)12(3)17(15)21-18(14)19/h10H,6-9H2,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.62 (br. s, 1H, CH), 3.68 (s, 3H, OCH3), 2.61–2.52 (m, 2H, 3-CCH2), 2.42 (s, 3H, CH3), 2.34 (s, 3H, CH3), 2.30 (s, 3H, CH3), 1.70–1.59 (m, 2H, CH2), 1.43–1.30 (m, 4H, 2 × CH2), 0.95–0.86 (m, 3H, CH2CH3).
DOI: 10.14272/diddvsonginced-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6-methoxy-5,7,8-trimethyl-3-pentylchromen-2-one)
title: InChI=1S/C18H24O3/c1-6-7-8-9-14-10-15-13(4)16(20-5)11(2)12(3)17(15)21-18(14)19/h10H,6-9H2,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.2 (Cq, COO), 152.9 (Cq, 8a-Car), 148.4 (Cq, CarOCH3), 136.1 (+, CH), 133.7 (Cq, Car), 128.2 (Cq, Car), 123.9 (Cq, Car), 123.2 (Cq, Car), 116.8 (Cq, Car), 60.7 (+, OCH3), 31.6 (–, CH2), 31.2 (–, CH2), 28.1 (–, CH2), 22.6 (–, CH2), 14.2 (+, CH3), 13.3 (+, CH3), 11.9 (+, CH3), 11.3 (+, CH3).
DOI: 10.14272/diddvsonginced-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6-methoxy-5,7,8-trimethyl-3-pentylchromen-2-one)
title: InChI=1S/C18H24O3/c1-6-7-8-9-14-10-15-13(4)16(20-5)11(2)12(3)17(15)21-18(14)19/h10H,6-9H2,1-5H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2927, 2861, 1704, 1598, 1457, 1380, 1335, 1304, 1286, 1195, 1139, 1092, 1038, 1004, 935, 892, 847, 783, 728, 691, 655, 619, 596, 578, 422 cm–1.
DOI: 10.14272/diddvsonginced-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6-methoxy-5,7,8-trimethyl-3-pentylchromen-2-one)
title: InChI=1S/C18H24O3/c1-6-7-8-9-14-10-15-13(4)16(20-5)11(2)12(3)17(15)21-18(14)19/h10H,6-9H2,1-5H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 70 °C) m/z (%) = 289 (19) [M+H]+, 288 (100) [M]+, 273 (17) [M–CH3]+, 271 (12), 259 (10) [M–C2H5]+, 245 (25) [M–C3H7]+, 233 (11), 232 (72), 231 (50) [M–C4H9]+, 217 (24) [M–C5H11]+, 203 (10), 196 (74), 194 (18), 188 (13), 181 (41), 166 (52), 151 (10), 131 (20), 69 (26). HRMS (EI, C18H24O3): calcd. 288.1720; found 288.1722.
DOI: 10.14272/diddvsonginced-uhfffaoysa-n.2
title: 6-Methoxy-5,7,8-trimethyl-3-pentyl-2H-chromen-2-one
title: InChI=1S/C18H24O3/c1-6-7-8-9-14-10-15-13(4)16(20-5)11(2)12(3)17(15)21-18(14)19/h10H,6-9H2,1-5H3

description: This dataset contains experimental data from a sample (6-methoxy-5,7,8-trimethyl-3-pentylchromen-2-one, InChI=1S/C18H24O3/c1-6-7-8-9-14-10-15-13(4)16(20-5)11(2)12(3)17(15)21-18(14)19/h10H,6-9H2,1-5H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/wqinidwrlxnrow-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,5,8-trimethylchromen-2-one)
title: InChI=1S/C12H12O2/c1-7-4-5-8(2)11-10(7)6-9(3)12(13)14-11/h4-6H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H-NMR (400 MHz, CDCl3, ppm) δ = 7.69 (d, 4J = 1.3 Hz, 1H, CH), 7.17 (d, 3J = 7.5 Hz, 1H, CHar), 6.96 (d, 3J = 7.5 Hz, 1H, CHar), 2.46 (s, 3H, CH3), 2.40 (s, 3H, CH3), 2.23 (d, 4J = 1.3 Hz, 3H, 3-CCH3). Water signal present at 1.65 ppm.
DOI: 10.14272/wqinidwrlxnrow-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,5,8-trimethylchromen-2-one)
title: InChI=1S/C12H12O2/c1-7-4-5-8(2)11-10(7)6-9(3)12(13)14-11/h4-6H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.4 (Cq, COO), 152.1 (Cq, 8a-Car), 136.7 (+, CH), 132.5 (Cq, Car), 131.6 (+, CarH), 125.1 (+, CarH), 124.7 (Cq, Car), 123.7 (Cq, Car), 118.1 (Cq, Car), 18.3 (+, CH3), 17.5 (+, 3-CH3), 15.5 (+, CH3).
DOI: 10.14272/wqinidwrlxnrow-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,5,8-trimethylchromen-2-one)
title: InChI=1S/C12H12O2/c1-7-4-5-8(2)11-10(7)6-9(3)12(13)14-11/h4-6H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2920, 1711, 1601, 1488, 1444, 1375, 1261, 1186, 1085, 1032, 998, 902, 816, 765, 736, 700, 632, 576, 475, 399 cm–1.
DOI: 10.14272/wqinidwrlxnrow-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,5,8-trimethylchromen-2-one)
title: InChI=1S/C12H12O2/c1-7-4-5-8(2)11-10(7)6-9(3)12(13)14-11/h4-6H,1-3H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 40 °C) m/z (%) = 189 (14) [M+H]+, 188 (100) [M]+, 181 (16), 173 (3) [M–CH3]+, 160 (40), 159 (37), 145 (32), 131 (18), 115 (16), 91 (11), 69 (29). HRMS (EI, C12H12O2): calcd. 188.0832; found 188.0833.
DOI: 10.14272/wqinidwrlxnrow-uhfffaoysa-n.2
title: 3,5,8-Trimethyl-2H-chromen-2-one
title: InChI=1S/C12H12O2/c1-7-4-5-8(2)11-10(7)6-9(3)12(13)14-11/h4-6H,1-3H3

description: This dataset contains experimental data from a sample (3,5,8-trimethylchromen-2-one, InChI=1S/C12H12O2/c1-7-4-5-8(2)11-10(7)6-9(3)12(13)14-11/h4-6H,1-3H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/hgexolinxgpvab-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H24O3/c1-5-6-7-8-9-14-10-15-13(4)16(19)11(2)12(3)17(15)21-18(14)20/h10,19H,5-9H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.64 (br. s, 1H, CH), 4.91 (s, 1H, OH), 2.61–2.51 (m, 2H, 3-CCH2), 2.37 (s, 3H, CH3), 2.35 (s, 3H, CH3), 2.28 (s, 3H, CH3), 1.69–1.58 (m, 2H, CH2), 1.43–1.27 (m, 6H, 3 × CH2), 0.92–0.85 (m, 3H, CH2CH3). Impurities: small unknown impurity signal at 1.1 ppm.
DOI: 10.14272/hgexolinxgpvab-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H24O3/c1-5-6-7-8-9-14-10-15-13(4)16(19)11(2)12(3)17(15)21-18(14)20/h10,19H,5-9H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.4 (Cq, COO), 148.1 (Cq, Car), 146.4 (Cq, Car), 136.0 (+, CH), 128.3 (Cq, Car), 126.9 (Cq, Car), 122.5 (Cq, Car), 116.5 (Cq, Car), 115.7 (Cq, Car), 31.8 (–, CH2), 31.2 (–, CH2), 29.2 (–, CH2), 28.4 (–, CH2), 22.7 (–, CH2), 14.2 (+, CH3), 13.0 (+, CH3), 11.9 (+, CH3), 10.9 (+, CH3).
DOI: 10.14272/hgexolinxgpvab-uhfffaoysa-n.1
title: 3-Hexyl-6-hydroxy-5,7,8-trimethyl-2H-chromen-2-one
title: InChI=1S/C18H24O3/c1-5-6-7-8-9-14-10-15-13(4)16(19)11(2)12(3)17(15)21-18(14)20/h10,19H,5-9H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C18H24O3/c1-5-6-7-8-9-14-10-15-13(4)16(19)11(2)12(3)17(15)21-18(14)20/h10,19H,5-9H2,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/hgexolinxgpvab-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H24O3/c1-5-6-7-8-9-14-10-15-13(4)16(19)11(2)12(3)17(15)21-18(14)20/h10,19H,5-9H2,1-4H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 100 °C) m/z (%) = 289 (18) [M+H]+, 288 (100) [M]+, 271 (10), 231 (23), 219 (15), 218 (83) [M–C5H10]+, 217 (40) [M–C5H11]+, 189 (24), 181 (10), 69 (19). HRMS (EI, C18H24O3): calcd. 288.1725; found 288.1727.
DOI: 10.14272/hgexolinxgpvab-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H24O3/c1-5-6-7-8-9-14-10-15-13(4)16(19)11(2)12(3)17(15)21-18(14)20/h10,19H,5-9H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3399, 2927, 2855, 1677, 1601, 1570, 1458, 1399, 1344, 1284, 1188, 1123, 1099, 1074, 1000, 915, 900, 764, 717, 679, 630, 572, 495, 400 cm–1.
DOI: 10.14272/kpxapsgogamflw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H22O3/c1-5-6-7-8-13-9-14-12(4)15(18)10(2)11(3)16(14)20-17(13)19/h9,18H,5-8H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.64 (br.s, 1H, CH), 4.97 (s, 1H, OH), 2.59–2.53 (m, 2H, 3-CCH2), 2.37 (s, 3H, CH3), 2.34 (s, 3H, CH3), 2.28 (s, 3H, CH3), 1.69–1.59 (m, 2H, CH2), 1.40–1.32 (m, 4H, 2 × CH2), 0.94–0.87 (m, 3H, CH2CH3). Impurities (3 %): spectra contains DCM signal at 5.30 ppm, cyclohexane signal at 1.42 ppm, grease signals at 1.25 ppm and 0.07 ppm and unknown impurity signals at 1.70 ppm and 1.10 ppm.
DOI: 10.14272/kpxapsgogamflw-uhfffaoysa-n.1
title: 6-Hydroxy-5,7,8-trimethyl-3-pentyl-2H-chromen-2-one
title: InChI=1S/C17H22O3/c1-5-6-7-8-13-9-14-12(4)15(18)10(2)11(3)16(14)20-17(13)19/h9,18H,5-8H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C17H22O3/c1-5-6-7-8-13-9-14-12(4)15(18)10(2)11(3)16(14)20-17(13)19/h9,18H,5-8H2,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/kpxapsgogamflw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H22O3/c1-5-6-7-8-13-9-14-12(4)15(18)10(2)11(3)16(14)20-17(13)19/h9,18H,5-8H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.4 (Cq, COO), 148.2 (Cq, Car), 146.4 (Cq, Car), 136.1 (+, CH), 128.3 (Cq, Car), 126.9 (Cq, Car), 122.5 (Cq, Car), 116.5 (Cq, Car), 115.8 (Cq, Car), 31.7 (–, CH2), 31.2 (–, CH2), 28.1 (–, CH2), 22.6 (–, CH2), 14.2 (+, CH3), 13.0 (+, CH3), 11.9 (+, CH3), 11.0 (+, CH3). Impurities: spectra contains cyclohexane signal at 27.05 ppm.
DOI: 10.14272/kpxapsgogamflw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H22O3/c1-5-6-7-8-13-9-14-12(4)15(18)10(2)11(3)16(14)20-17(13)19/h9,18H,5-8H2,1-4H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 100 °C) m/z (%) = 275 (19) [M+H]+, 274 (100) [M]+, 257 (11), 245 (11), 231 (25), 219 (15), 218 (82) [M–C4H8]+, 217 (39) [M–C4H9]+, 189 (25), 181 (11), 69 (21). HRMS (EI, C17H22O3): calcd. 274.1569; found 274.1570.
DOI: 10.14272/kpxapsgogamflw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H22O3/c1-5-6-7-8-13-9-14-12(4)15(18)10(2)11(3)16(14)20-17(13)19/h9,18H,5-8H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3401, 2955, 2926, 2854, 1678, 1601, 1571, 1454, 1398, 1343, 1287, 1189, 1096, 1000, 905, 773, 715, 680, 630, 571, 493, 468, 427, 400 cm–1.
DOI: 10.14272/ietkjrbihiwtda-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H18O3/c1-5-6-11-7-12-10(4)13(16)8(2)9(3)14(12)18-15(11)17/h7,16H,5-6H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.64 (br. s, 1H, CH), 4.73 (s, 1H, OH), 2.55 (td, 3,4J = 7.4, 1.1 Hz, 2H, 3-CCH2), 2.37 (s, 6H, 2 × CH3), 2.28 (s, 3H, CH3), 1.67 (sex., 3J = 7.4 Hz, 2H, CH2), 1.00 (t, 3J = 7.4, 3H, CH2CH3). Impurities: spectra contains ethyl acetate signals (1.6%) at 4.11, 2.05 and 1.25 ppm, water at 1.60 ppm and cyclohexane (1%) at 1.42 ppm.
DOI: 10.14272/ietkjrbihiwtda-uhfffaoysa-n.1
title: 6-Hydroxy-5,7,8-trimethyl-3-propyl-2H-chromen-2-one
title: InChI=1S/C15H18O3/c1-5-6-11-7-12-10(4)13(16)8(2)9(3)14(12)18-15(11)17/h7,16H,5-6H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C15H18O3/c1-5-6-11-7-12-10(4)13(16)8(2)9(3)14(12)18-15(11)17/h7,16H,5-6H2,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/ietkjrbihiwtda-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H18O3/c1-5-6-11-7-12-10(4)13(16)8(2)9(3)14(12)18-15(11)17/h7,16H,5-6H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.3 (Cq, COO), 148.1 (Cq, Car), 146.5 (Cq, Car), 136.1 (+, CH), 128.1 (Cq, Car), 126.7 (Cq, Car), 122.6 (Cq, Car), 116.5 (Cq, Car), 115.6 (Cq, Car), 33.3 (–, CH2), 21.7 (–, CH2), 14.0 (+, CH3), 13.0 (+, CH3), 12.0 (+, CH3), 10.9 (+, CH3).
DOI: 10.14272/ietkjrbihiwtda-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H18O3/c1-5-6-11-7-12-10(4)13(16)8(2)9(3)14(12)18-15(11)17/h7,16H,5-6H2,1-4H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 100 °C) m/z (%) = 247 (19) [M+H]+, 246 (100) [M]+, 231 (34) [M–CH3]+, 218 (30) [M–C2H4]+, 217 (73) [M–C2H5]+, 189 (29), 181 (11), 69 (20). HRMS (EI, C15H18O3): calcd 246.1256; found 246.1258.
DOI: 10.14272/ietkjrbihiwtda-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H18O3/c1-5-6-11-7-12-10(4)13(16)8(2)9(3)14(12)18-15(11)17/h7,16H,5-6H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3452, 2958, 2923, 2876, 1678, 1603, 1566, 1458, 1382, 1356, 1304, 1274, 1171, 1119, 1096, 1024, 920, 894, 867, 776, 748, 721, 678, 630, 579, 532, 493, 415 cm–1.
DOI: 10.14272/oyklqgvmjmpacf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-butyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C17H22O3/c1-6-7-8-13-9-14-12(4)15(19-5)10(2)11(3)16(14)20-17(13)18/h9H,6-8H2,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.62 (s, 1H, CH), 3.68 (s, 3H, OCH3), 2.61–2.52 (m, 2H, 3-CCH2), 2.41 (s, 3H, CH3), 2.34 (s, 3H, CH3), 2.30 (s, 3H, CH3), 1.68–1.56 (m, 2H, CH2), 1.41 (sex., 3J = 7.4 Hz, 2H, CH2), 0.95 (t, 3J = 7.4 Hz, 3H, CH2CH3).
DOI: 10.14272/oyklqgvmjmpacf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-butyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C17H22O3/c1-6-7-8-13-9-14-12(4)15(19-5)10(2)11(3)16(14)20-17(13)18/h9H,6-8H2,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.2 (Cq, COO), 152.9 (Cq, 8a-Car), 148.4 (Cq, CarOCH3), 136.1 (+, CH), 133.7 (Cq, Car), 128.2 (Cq, Car), 123.9 (Cq, Car), 123.2 (Cq, Car), 116.8 (Cq, Car), 60.7 (+, OCH3), 30.9 (–, CH2), 30.5 (–, CH2), 22.6 (–, CH2), 14.1 (+, CH3), 13.3 (+, CH3), 11.9 (+, CH3), 11.3 (+, CH3).
DOI: 10.14272/oyklqgvmjmpacf-uhfffaoysa-n.2
title: 3-Butyl-6-methoxy-5,7,8-trimethyl-2H-chromen-2-one
title: InChI=1S/C17H22O3/c1-6-7-8-13-9-14-12(4)15(19-5)10(2)11(3)16(14)20-17(13)18/h9H,6-8H2,1-5H3

description: This dataset contains experimental data from a sample (3-butyl-6-methoxy-5,7,8-trimethylchromen-2-one, InChI=1S/C17H22O3/c1-6-7-8-13-9-14-12(4)15(19-5)10(2)11(3)16(14)20-17(13)18/h9H,6-8H2,1-5H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/oyklqgvmjmpacf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-butyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C17H22O3/c1-6-7-8-13-9-14-12(4)15(19-5)10(2)11(3)16(14)20-17(13)18/h9H,6-8H2,1-5H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2952, 2867, 1703, 1598, 1454, 1380, 1327, 1286, 1197, 1139, 1092, 1037, 1006, 946, 928, 885, 781, 731, 654, 619, 593, 577, 432 cm–1.
DOI: 10.14272/oyklqgvmjmpacf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-butyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C17H22O3/c1-6-7-8-13-9-14-12(4)15(19-5)10(2)11(3)16(14)20-17(13)18/h9H,6-8H2,1-5H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI) m/z (%) = 275 (20) [M+H]+, 274 (100) [M]+, 259 (26) [M–CH3]+, 245 (24) [M–C2H5]+, 233 (10), 232 (69), 231 (55) [M–C3H7]+, 217 (24) [M–C4H9]+, 196 (11), 194 (16), 188 (12), 181 (14), 131 (12), 69 (13). HRMS (EI, C17H22O3): calcd 274.1563; found 274.1564.
DOI: 10.14272/ubwzlopdhgevcs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-methoxy-5,7,8-trimethyl-3-propylchromen-2-one)
title: InChI=1S/C16H20O3/c1-6-7-12-8-13-11(4)14(18-5)9(2)10(3)15(13)19-16(12)17/h8H,6-7H2,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.63 (s, 1H, CH), 3.68 (s, 3H, OCH3), 2.59–2.50 (m, 2H, 3-CCH2), 2.41 (s, 3H, CH3), 2.34 (s, 3H, CH3), 2.30 (s, 3H, CH3), 1.68 (sex., 3J = 7.4 Hz, 2H, CH2), 0.99 (t, 3J = 7.4 Hz, 3H, CH2CH3).