cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ojxaatczrhuzdb-uhfffaoysa-n.1
title: 1-dimethoxyphosphoryl-4-methylbenzene
title: InChI=1S/C9H13O3P/c1-8-4-6-9(7-5-8)13(10,11-2)12-3/h4-7H,1-3H3

description: This dataset contains experimental data from a sample (1-dimethoxyphosphoryl-4-methylbenzene, InChI=1S/C9H13O3P/c1-8-4-6-9(7-5-8)13(10,11-2)12-3/h4-7H,1-3H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) 31P nuclear magnetic resonance spectroscopy (31P NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.6084/m9.figshare.18096788
title: Supplementary Material for: Acute Kidney Injury at Hospital Admission for SARS-CoV-2 Infection as a Marker of Poor Prognosis: Clinical Implications for Triage Risk Stratification

description: <b><i>Background/Aims:</i></b> The new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes a wide spectrum of effects, including acute kidney injury (AKI) in up to 40% of hospitalized patients. Given the established relationship between AKI and poor prognosis, whether AKI might be a prognostic indicator for patients admitted to the hospital for SARS-CoV-2 infection would allow for a straightforward risk stratification of these patients. <b><i>Methods:</i></b> We analyzed data of 623 patients admitted to San Raffaele Hospital (Milan, IT) between February 25 and April 19, 2020, for laboratory-confirmed SARS-CoV-2 infection. Incidence of AKI at hospital admission was calculated, with AKI defined according to the KDIGO criteria. Multivariable Cox regression models assessed the association between AKI and overall mortality and admission to the intensive care unit (ICU). <b><i>Results:</i></b> Overall, 108 (17%) patients had AKI at hospital admission for SARS-CoV-2 infection. After a median follow-up for survivors of 14 days (interquartile range: 8, 23), 123 patients died, while 84 patients were admitted to the ICU. After adjusting for confounders, patients who had AKI at hospital admission were at increased risk of overall mortality compared to those who did not have AKI (hazards ratio [HR]: 2.00; <i>p</i> = 0.0004), whereas we did not find evidence of an association between AKI and ICU admission (HR: 0.95; <i>p</i> = 0.9). <b><i>Conclusions:</i></b> These data suggest that AKI might be an indicator of poor prognosis for patients with SARS-CoV-2 infection, and as such, given its readily availability, it might be used to improve risk stratification at hospital admission.
DOI: 10.14272/ojxaatczrhuzdb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-dimethoxyphosphoryl-4-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-4-6-9(7-5-8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.71–7.40 (m, 2H, HAr), 7.30–7.25 (m, 2H, HAr), 3.72 (d, J = 11.1 Hz, 6H, POCH3), 2.38 (d, J = 1.1 Hz, 3H, CH3).
DOI: 10.6084/m9.figshare.18096788.v1
title: Supplementary Material for: Acute Kidney Injury at Hospital Admission for SARS-CoV-2 Infection as a Marker of Poor Prognosis: Clinical Implications for Triage Risk Stratification

description: <b><i>Background/Aims:</i></b> The new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes a wide spectrum of effects, including acute kidney injury (AKI) in up to 40% of hospitalized patients. Given the established relationship between AKI and poor prognosis, whether AKI might be a prognostic indicator for patients admitted to the hospital for SARS-CoV-2 infection would allow for a straightforward risk stratification of these patients. <b><i>Methods:</i></b> We analyzed data of 623 patients admitted to San Raffaele Hospital (Milan, IT) between February 25 and April 19, 2020, for laboratory-confirmed SARS-CoV-2 infection. Incidence of AKI at hospital admission was calculated, with AKI defined according to the KDIGO criteria. Multivariable Cox regression models assessed the association between AKI and overall mortality and admission to the intensive care unit (ICU). <b><i>Results:</i></b> Overall, 108 (17%) patients had AKI at hospital admission for SARS-CoV-2 infection. After a median follow-up for survivors of 14 days (interquartile range: 8, 23), 123 patients died, while 84 patients were admitted to the ICU. After adjusting for confounders, patients who had AKI at hospital admission were at increased risk of overall mortality compared to those who did not have AKI (hazards ratio [HR]: 2.00; <i>p</i> = 0.0004), whereas we did not find evidence of an association between AKI and ICU admission (HR: 0.95; <i>p</i> = 0.9). <b><i>Conclusions:</i></b> These data suggest that AKI might be an indicator of poor prognosis for patients with SARS-CoV-2 infection, and as such, given its readily availability, it might be used to improve risk stratification at hospital admission.
DOI: 10.14272/ojxaatczrhuzdb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1-dimethoxyphosphoryl-4-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-4-6-9(7-5-8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ojxaatczrhuzdb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-dimethoxyphosphoryl-4-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-4-6-9(7-5-8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C, %) m/z = 200 (100) [M]+, 199 (81) [M–H]+, 185 (3) [C8H10O3P]+, 91 (55) [C7H7]+.HRMS (EI, [M]+, C9H13O3P) calcd.: 200.0597; found: 200.0597.
DOI: 10.14272/ojxaatczrhuzdb-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (1-dimethoxyphosphoryl-4-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-4-6-9(7-5-8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (202 MHz, CDCl3, ppm) δ = 22.39 (hept, J = 11.7 Hz).
DOI: 10.5281/zenodo.5833362
title: Data & code supplementary to the paper "Matchgate benchmarking: Scalable benchmarking of a continuous family of many-qubit gates"

description: Code that executes and interprets the experiment displayed in fig 1 of the manuscript, as well as pickle files containing the actual data collected during the experimental run.
DOI: 10.5281/zenodo.5833361
title: Data & code supplementary to the paper "Matchgate benchmarking: Scalable benchmarking of a continuous family of many-qubit gates"

description: Code that executes and interprets the experiment displayed in fig 1 of the manuscript, as well as pickle files containing the actual data collected during the experimental run.
DOI: 10.14272/npguvezhcjtrcc-fqevstjzsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3575 (w), 3463 (w), 2951 (vs), 2924 (vs), 2891 (s), 2867 (s), 2851 (s), 1888 (w), 1666 (w), 1592 (s), 1500 (s), 1466 (s), 1459 (s), 1452 (s), 1435 (s), 1411 (s), 1383 (s), 1364 (s), 1248 (s), 1207 (s), 1181 (s), 1154 (s), 1145 (s), 1106 (s), 1021 (vs), 1000 (vs), 975 (vs), 948 (vs), 898 (vs), 875 (vs), 867 (vs), 833 (vs), 796 (vs), 754 (s), 718 (vs), 700 (s), 664 (vs), 640 (vs), 611 (s), 591 (s), 517 (vs), 496 (vs), 473 (s), 405 (m), 385 (m) cm–1.
DOI: 10.14272/npguvezhcjtrcc-fqevstjzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 6.60–6.56 (m, 3H, HAr), 6.44 (s, 2H, HAr), 6.41–6.38 (m, 1H, HAr), 6.25 (s, 1H, HAr), 4.23 (d, J = 6.3 Hz, 1H, CArCHOH), 3.72 (ddd, J = 12.9, 8.8, 3.9 Hz, 1H, HPc), 3.18–3.08 (m, 4H, HPc), 3.05–2.99 (m, 1H, HPc), 2.98–2.84 (m, 2H, HPc), 2.13–2.00 (m, 1H, CH(CH3)2), 1.75 (s, 1H, CArCHOH), 0.99 (d, J = 6.6 Hz, 3H, CH(CH3)2), 0.78 (d, J = 6.8 Hz, 3H, CH(CH3)2).
DOI: 10.14272/npguvezhcjtrcc-fqevstjzsa-n.1
title: C20H24O
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/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/npguvezhcjtrcc-hxuwfjfhsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 6.62 (dd, J = 7.9, 1.6 Hz, 1H, HAr), 6.56 (d, J = 1.8 Hz, 1H, HAr), 6.55–6.50 (m, 2H, HAr), 6.46 (dd, J = 7.8, 1.8 Hz, 2H, HAr), 6.42 (d, J = 7.7 Hz, 1H, HAr), 4.60 (dd, J = 4.9, 0.7 Hz, 1H, CArCHOH), 3.37 (ddd, J = 13.8, 10.0, 2.1 Hz, 1H, HPc), 3.17 (ddd, J = 13.0, 10.7, 2.1 Hz, 1H, HPc), 3.14–3.00 (m, 5H, HPc), 2.83 (ddd, J = 13.8, 10.7, 6.5 Hz, 1H, HPc), 1.79 (s, 1H, CArCHOH), 1.77–1.68 (m 1H, CH(CH3)2), 0.83 (d, J = 6.9 Hz, 3H, CH(CH3)2), 0.74 (d, J = 6.8 Hz, 3H, CH(CH3)2).
DOI: 10.14272/npguvezhcjtrcc-hxuwfjfhsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 142.3 (Cq, CAr), 139.9 (Cq, CAr), 139.8 (Cq, CAr), 139.6 (Cq, CAr), 136.1 (Cq, CAr), 135.0 (+, CH, CAr), 133.8 (+, CH, CAr), 133.1 (+, CH, CAr), 132.2 (+, CH, CAr), 131.8 (+, CH, CAr), 130.6 (+, CH, CAr), 129.8 (+, CH, CAr), 76.1 (+, CH, CArCHOH), 35.8 (+, CH, CH(CH3)2), 35.5 (–, CH2), 35.4 (–, CH2), 34.7 (–, CH2), 33.9 (–, CH2), 19.3 (+, CH, CH(CH3)2), 16.8 (+, CH, CH(CH3)2).
DOI: 10.14272/npguvezhcjtrcc-hxuwfjfhsa-n.1
title: C20H24O
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m1/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/npguvezhcjtrcc-hxuwfjfhsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 280 (22) [M]+, 263 (100) [M–OH]+, 237 (37) [M–C3H7]+.HRMS (FAB, [M]+, C20H24O) calcd.: 280.1827; found: 280.1826.
DOI: 10.14272/npguvezhcjtrcc-fqevstjzsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 280 (22) [M]+, 263 (100) [M–OH]+, 237 (37) [M–C3H7]+.HRMS (FAB, [M]+, C20H24O) calcd.: 280.1827; found: 280.1826.
DOI: 10.14272/npguvezhcjtrcc-fqevstjzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 140.0 (Cq, CAr), 139.9 (Cq, CAr), 139.5 (Cq, CAr), 139.5 (Cq, CAr), 138.7 (Cq, CAr), 136.6 (+, CH, CAr), 133.1 (+, CH, CAr), 132.8 (+, CH, CAr), 132.5 (+, CH, CAr), 132.3 (+, CH, CAr), 132.2 (+, CH, CAr), 131.4 (+, CH, CAr), 80.8 (+, CH, CArCHOH), 35.7 (–, CH2), 35.4 (–, CH2), 35.3 (–, CH2), 34.7 (–, CH2), 33.6 (+, CH, CH(CH3)2), 20.3 (+, CH, CH(CH3)2), 18.0 (+, CH, CH(CH3)2).
DOI: 10.14272/npguvezhcjtrcc-hxuwfjfhsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H24O/c1-14(2)20(21)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14,20-21H,7-9,11H2,1-2H3/t20-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3580 (w), 3479 (w), 3007 (w), 2951 (s), 2925 (vs), 2868 (m), 2851 (m), 1894 (w), 1666 (w), 1594 (m), 1500 (m), 1482 (m), 1459 (s), 1438 (s), 1411 (s), 1383 (s), 1364 (s), 1349 (m), 1319 (m), 1298 (m), 1269 (m), 1220 (s), 1177 (s), 1153 (s), 1142 (s), 1126 (s), 1099 (s), 1078 (s), 1001 (vs), 938 (vs), 902 (vs), 870 (vs), 834 (s), 798 (vs), 773 (s), 734 (vs), 715 (vs), 650 (vs), 636 (vs), 588 (vs), 582 (vs), 514 (vs), 504 (vs), 494 (vs), 456 (s), 431 (s), 385 (s) cm–1.
DOI: 10.14272/osghzslnadzfod-qhcpkhfhsa-n.1
title: C23H22O
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/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/osghzslnadzfod-hszrjfapsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.48–7.45 (m, 4H, HAr), 7.42–7.37 (m, 1H, HAr), 6.58–6.53 (m, 3H, HAr), 6.50 (d, J = 7.6 Hz, 1H, HAr), 6.46 (dd, J = 7.7, 1.9 Hz, 1H, HAr), 6.15 (dd, J = 8.1, 1.7 Hz, 1H, HAr), 5.81 (d, J = 3.9 Hz, 1H, HAr), 5.76 (d, J = 1.8 Hz, 1H, CArCHOH), 3.81 (ddd, J = 13.3, 9.8, 3.2 Hz, 1H, HPc), 3.26–3.13 (m, 2H, HPc), 3.06–2.92 (m, 4H, HPc), 2.76 (ddd, J = 11.7, 8.3, 5.9 Hz, 1H, HPc), 2.07 (d, J = 4.3, 1H, CArCHOH).The spectrum contains ethyl acetate and 4% impurities.
DOI: 10.14272/osghzslnadzfod-hszrjfapsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 142.6 (Cq, CAr), 142.1 (Cq, CAr), 140.1 (Cq, CAr), 139.6 (Cq, CAr), 139.5 (Cq, CAr), 138.9 (Cq, CAr), 136.0 (+, CH, CAr), 133.1 (+, CH, CAr), 133.1 (+, CH, CAr), 132.9 (+, CH, CAr), 132.4 (+, CH, CAr), 132.0 (+, CH, CAr), 130.0 (+, CH, CAr), 128.7 (+, 2C, CH, CAr), 128.0 (+, CH, CAr), 127.6 (+, 2C, CH, CAr), 75.9 (+, CH, CArCHOH), 35.2 (–, CH2), 35.1 (–, CH2), 35.0 (–, CH2), 33.6 (–, CH2).The spectrum contains ethyl acetate and 4% impurities according to 1H NMR.
DOI: 10.14272/osghzslnadzfod-hszrjfapsa-n.1
title: C23H22O
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/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/osghzslnadzfod-qhcpkhfhsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 144.1 (Cq, CAr), 141.8 (Cq, CAr), 140.3 (Cq, CAr), 139.8 (Cq, CAr), 139.4 (Cq, CAr), 136.1 (Cq, CAr), 135.3 (+, CH, CAr), 133.6 (+, CH, CAr), 133.1 (+, CH, CAr), 132.5 (+, CH, CAr), 132.0 (+, CH, CAr), 130.0 (+, CH, CAr), 129.7 (+, CH, CAr), 128.7 (+, 2C, CH, CAr), 127.9 (+, CH, CAr), 127.4 (+, 2C, CH, CAr), 74.3 (+, CH, CArCHOH), 35.5 (–, CH2), 35.4 (–, CH2), 34.4 (–, CH2), 33.8 (–, CH2).The spectrum contains ethyl acetate and 12% impurities.
DOI: 10.14272/osghzslnadzfod-qhcpkhfhsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3570 (w), 3455 (vw), 3448 (vw), 3026 (w), 3006 (w), 2948 (w), 2922 (w), 2887 (w), 2850 (w), 1888 (vw), 1717 (vw), 1672 (vw), 1594 (w), 1490 (w), 1452 (w), 1439 (w), 1411 (w), 1370 (w), 1336 (w), 1309 (w), 1271 (w), 1249 (w), 1204 (w), 1179 (w), 1152 (w), 1139 (w), 1103 (m), 1072 (w), 1010 (s), 969 (w), 945 (w), 918 (w), 902 (w), 875 (m), 846 (w), 816 (w), 798 (m), 783 (w), 764 (s), 731 (m), 715 (s), 700 (vs), 659 (m), 635 (s), 618 (m), 599 (vs), 581 (w), 545 (m), 513 (vs), 483 (m), 465 (w), 450 (w), 432 (w), 412 (w), 399 (w), 387 (w), 375 (w) cm–1.
DOI: 10.14272/osghzslnadzfod-qhcpkhfhsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 315 (8) [M+H]+, 314 (31) [M]+, 297 (100) [M–OH]+, 209 (27) [M–C8H9]+.HRMS (FAB, [M]+, C23H22O) Calcd 314.1671; Found 314.1669.
DOI: 10.14272/osghzslnadzfod-qhcpkhfhsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.30–7.24 (m, 1H, HAr), 7.26–7.16 (m, 4H, HAr), 6.85–6.79 (m, 2H, HAr), 6.58–6.54 (m, 2H, HAr), 6.54–6.49 (m, 2H, HAr), 6.39 (d, J = 7.6 Hz, 1H, HAr), 5.77 (s, 1H, CArCHOH), 3.27–3.03 (m, 7H, HPc), 2.73 (ddd, J = 13.1, 10.2, 6.2 Hz, 1H, HPc), 2.02 (s, 1H, CArCHOH).The spectrum contains ethyl acetate and 12% impurities.
DOI: 10.14272/osghzslnadzfod-hszrjfapsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m1/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 315 (7) [M+H]+, 314 (32) [M]+, 297 (100) [M–OH]+, 210 (10) [M–C8H8]+, 209 (42) [M–C8H9]+.HRMS (FAB, [M]+, C23H22O) Calcd 314.1671; Found 314.1672.
DOI: 10.14272/osghzslnadzfod-hszrjfapsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H22O/c24-23(21-4-2-1-3-5-21)22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23-24H,10-12,14H2/t23-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, cm–1) ṽ = 3271 (w), 3029 (w), 3003 (w), 2922 (w), 2891 (w), 2851 (w), 1884 (vw), 1707 (vw), 1595 (w), 1492 (w), 1451 (w), 1436 (w), 1411 (w), 1271 (w), 1248 (w), 1198 (w), 1183 (w), 1099 (w), 1079 (w), 1030 (w), 1013 (m), 932 (w), 901 (w), 873 (w), 834 (w), 799 (m), 749 (s), 715 (s), 698 (vs), 662 (m), 633 (s), 619 (m), 609 (s), 575 (m), 543 (w), 514 (vs), 482 (m), 463 (w), 435 (w), 402 (w), 395 (w), 385 (m).
DOI: 10.14272/iooigeuvtbokrl-cybmujfwsa-n.3
title: (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: This dataset contains experimental data from a sample ((1R)-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-/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/iooigeuvtbokrl-cybmujfwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 142.4 (Cq, CAr), 140.4 (Cq, CAr), 139.7 (Cq, CAr), 139.6 (Cq, CAr), 138.7 (Cq, CAr), 135.8 (+, CH, CAr), 133.5 (+, CH, CAr), 133.2 (+, CH, CAr), 132.8 (+, CH, CAr), 132.1 (+, CH, CAr), 129.9 (+, CH, CAr), 129.8 (+, CH, CAr), 67.7 (+, CH, CHOH), 35.4 (–, CH2), 35.3 (–, CH2), 34.9 (–, CH2), 33.5 (–, CH2), 21.3 (+, CH3, CHCH3).
DOI: 10.14272/iooigeuvtbokrl-zdusscgksa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((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 infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3616 (s), 3608 (s), 3353 (s), 3337 (s), 3007 (w), 2968 (w), 2948 (m), 2924 (s), 2887 (w), 2847 (m), 1888 (vw), 1608 (w), 1591 (w), 1499 (w), 1448 (w), 1438 (w), 1414 (m), 1371 (w), 1320 (w), 1272 (w), 1225 (w), 1180 (w), 1145 (s), 1120 (s), 1060 (vs), 1024 (m), 963 (vw), 932 (w), 905 (s), 895 (m), 853 (s), 796 (m), 734 (w), 715 (s), 653 (s), 633 (s), 625 (s), 605 (vs), 575 (s), 558 (m), 533 (m), 521 (m), 504 (vs), 489 (s), 439 (w), 385 (w) cm–1.
DOI: 10.14272/iooigeuvtbokrl-zdusscgksa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H 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 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 6.66–6.60 (m, 2H, HAr), 6.52 (qd, J = 7.8, 1.9 Hz, 2H, HAr), 6.47 (dt, J = 7.9, 2.4 Hz, 2H, HAr), 6.42 (d, J = 7.7 Hz, 1H, HAr), 4.95 (q, J = 6.4 Hz, 1H, CHCH3), 3.34 (ddd, J = 13.7, 10.0, 2.1 Hz, 1H, HPc), 3.18 (ddd, J = 13.1, 10.7, 2.1 Hz, 1H, HPc), 3.14–3.02 (m, 5H, HPc), 2.84 (ddd, J = 13.7, 10.7, 6.2 Hz, 1H, HPc), 1.74 (s, 1H, CHOH), 1.30 (d, J = 6.4 Hz, 3H, CHCH3).