cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.4153532
title: Challenges identified during inDemand in the pilot regions

description: inDemand is a new co-creation model where Healthcare organizations (Challengers) and companies (Solvers) co-develop Digital Health solutions, with the economic support of public regional funds managed by Regional funding organisations (Funders). inDemand targets to solve Challenges identified by the Healthcare organizations. The first phase focuses on the need identification by the Challenger (Healthcare organisation), who launches an internal call for challenges (i.e.needs) among the professionals in the organisation. During the inDemand project challenges were identified in three pilot regions (Murcia, Oulu and Paris) in two different iterations: Paris 1<sup>st</sup> call: 05/01/2018 to 31/01/2018 Oulu 1<sup>st</sup> call: 09/01/2018 to 28/01/2018 Murcia 1<sup>st</sup> call: 06/11/2017 to 20/11/2017 Paris 2<sup>nd</sup> call: 15/11/2018 to 31/12/2018 Oulu 2<sup>nd</sup> call: 20/09/2018 to 06/10/2018 Murcia 2<sup>nd</sup> call: 15/10/2018 to 09/11/2018 In prevision of the Call for Challenges, a questionnaire (common for the 3 pilot regions) was created to collect the most important information necessary to assess and select the challenges in each region: Responsible of the challenge (name, position, department, email, etc.): anonymised for publication in Zenodo. Title and acronym of the challenge Definition of the challenge (description of the problem, overview of the current way or working, etc.) Potential scalability of the challenge to other areas/hospitals Expected functional requirements of an ICT solution that could tackle the need Feasibility to implement ICT solutions to address the challenge The commitment of the team to be involved in the inDemand model The data collected was of a qualitative nature. It was received via electronic tool and downloaded into .docx and .pdf formats.
DOI: 10.6084/m9.figshare.13160405
title: Seasonal variation in telomere of striped mice

description: Data of wild striped mice describing telomere dynamics over seasons<br>
DOI: 10.6084/m9.figshare.13160405.v1
title: Seasonal variation in telomere of striped mice

description: Data of wild striped mice describing telomere dynamics over seasons<br>
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l.1
title: C58H48Cu2F6I2NP3
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: This dataset contains experimental data from a sample (InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2). 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) distortionless enhancement with polarization transfer (DEPT) 31P nuclear magnetic resonance spectroscopy (31P NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 164.4 (s, Cq), 161.9 (s, Cq), 150.7 (d, J = 14.1 Hz), 149.5 (bs, Cq), 137.5 (d, J = 8.1 Hz), 136.0 (dd, J = 15.6 Hz, J = 8.4 Hz), 134.4 (dd, J = 11.5 Hz, J = 9.0 Hz), 131.5 (s), 131.0 (d, J = 13.4 Hz), 129.1 (dd, J = 28.8 Hz, J = 3.3 Hz, Cq), 126.1 (bs), 115.8 (dd, J = 21.3 Hz, J = 9.3 Hz), 20.8 (s, 4C, CL(Me)), 20.5 (s, 1C, CL(Me)). Some signals could not be assigned due to low resolution even at 8192 ns (41C). Impurities: 7% DCM, 6% n-pentane, 1% cyclohexane according to the 1H NMR and 3% phosphine oxide according to the 31P NMR.
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction) C58H48Cu2F6I2NP3·0.5 (C5H12); F(000) = 2748; Mr = 1382.83; Dx = 1.513 Mg m-3; Monoclinic, P21/c (no.14); Cu Kα radiation, λ = 1.54178 Å; a = 16.8701 (6) Å; Cell parameters from 9795 reflections; b = 11.8757 (5) Å; θ = 3.9–72.3°; c = 31.0154 (12) Å; µ = 10.06 mm-1; β = 102.360 (2)°; T = 298 K; V = 6069.7 (4) Å3; Rods, colourless; Z = 4; 0.32 × 0.06 × 0.02 mm.
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm–1] = 2917 (vw), 1895 (vw), 1586 (m), 1493 (m), 1393 (w), 1301 (vw), 1224 (m), 1158 (m), 1092 (w), 1039 (w), 1013 (w), 823 (m), 740 (vw), 709 (w), 689 (w), 634 (vw), 610 (vw), 562 (vw), 522 (m), 466 (w), 442 (m).
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 8.38 (bs, 1H, HL(Pyr)), 7.77–7.63 (m, 1H, HL(Pyr)), 7.49 (bs, 13H, HL(Pyr), HP), 7.20 (bs, 12H, HP), 7.02 (bs, 6H, HL), 2.27 (s, 3H, HL(Me)), 2.09 (s, 12H, HL(Me)). HL represents protons of the bridging ligand, HP represents protons of the ancillary ligand. Impurities: 7% DCM, 6% n-pentane, 1% cyclohexane and 3% phosphine oxide according to the 31P NMR.
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (162 MHz, DMSO-d6, ppm) δ = −4.93 (bs, 1P, PL), −15.06 (bs, 2P, PP). Impurities: 3% phosphine oxide.
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, DMSO-d6, ppm) δ = −114.92 (s, 6F). Impurities: 2% phosphine oxide.
DOI: 10.14272/ifzwrpfsvxujhg-uhfffaoysa-l/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H24NP.2C18H12F3P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;/h6-14H,1-5H3;2*1-12H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 1407 (1) [M+Cu]+, 1298 (2) [Cu4I3L2]+, 1108 (5) [Cu3I2L2]+, 901 (8) [Cu2ILP]+, 775 (39) [Cu3I2L]+, 695 (6) [CuP2]+, 585 (68) [Cu2IL]+, 568 (5) [Cu2IP]+, 396 (100) [CuL]+, 378 (16) [CuP]+, 317 (13) [P+H]+, 227 (9) [L−Pyr−Me]+. L represents the bridging ligand, P represents the ancillary ligand.
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm–1] = 2916 (vw), 2077 (vw), 1591 (vw), 1547 (vw), 1497 (vw), 1444 (vw), 1396 (vw), 1310 (vw), 1188 (vw), 1095 (vw), 1019 (vw), 988 (vw), 802 (vw), 740 (vw), 708 (vw), 631 (vw), 619 (vw), 554 (vw), 505 (w), 440 (vw), 409 (vw).
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 1357 (1) [M+Cu]+, 1052 (11) [Cu3I2L2]+, 863 (8) [Cu2IL2]+, 747 (18) [Cu3I2L]+, 673 (32) [CuL2]+, 557 (45) [Cu2IL]+, 368 (100) [CuL]+, 306 (9) [L+H]+, 213 (12) [P(Tolyl)2]+.
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l.1
title: C60H60Cu2I2N3P3
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: This dataset contains experimental data from a sample (InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6) δ [ppm] = 8.75 (bs, 3H, HL(Pyr)), 7.34–7.23 (m, 18H, HL(Pyr), HL(Tolyl)), 7.08 (d, JCP = 7.6 Hz, 12H, HL(Tolyl)), 2.28 (s, 18H, HL(Me)), 2.24 (s, 9H, HL(Me)). Impurities: 8% phosphine oxide of the ligand according to the 31P-NMR.
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P‑NMR (162 MHz, DMSO-d6) δ [ppm] = −7.08 (bs, 3P). Impurities: 8% phosphine oxide of the ligand.
DOI: 10.14272/xjvipyhxuffspp-uhfffaoysa-l/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/3C20H20NP.2Cu.2HI/c3*1-15-4-8-18(9-5-15)22(19-10-6-16(2)7-11-19)20-14-17(3)12-13-21-20;;;;/h3*4-14H,1-3H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6) δ [ppm] = 158.3 (d, JCP = 54.7 Hz, 3C, CqL(Pyr)), 150.5 (d, JCP = 11.2 Hz, 3C, CL(Pyr)), 148.4 (bs, 3C, CqL(Pyr)), 139.6 (s, 6C, CqL(Tolyl)), 133.5 (d, JCP = 12.8 Hz, 12C, CL(Tolyl)), 131.6–131.3 (m, 3C, CL(Pyr)), 129.0 (d, JCP = 5.8 Hz, 12C, CL(Tolyl)), 128 (bs, 6C, CqL(Tolyl)), 125.6 (bs, 3C, CL(Pyr)), 20.9 (s, 6C, CL(Me)), 20.6 (s, 3C, CL(Me)). Impurities: 8% phosphine oxide of the ligand according to the 31P-NMR.
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm-1] = 2915 (w), 2856 (w), 1584 (m), 1547 (w), 1446 (m), 1374 (w), 1275 (w), 1124 (w), 1037 (w), 988 (w), 845 (m), 823 (m), 743 (vw), 692 (m), 554 (w), 517 (w), 470 (w), 436 (m), 416 (w).
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C-NMR (101 MHz, DMSO-d6) δ [ppm] = 162.6 (d, 1JCP = 4.2 Hz, 1C, Cq1), 149.8 (d, 3JCP = 12.3 Hz, 1C, C5), 146.6 (d, 3JCP = 3.4 Hz, 1C, Cq3), 137.5 (d, 3JCP = 7.7 Hz, 4C, Cq9), 135.9 (d, 1JCP = 10.4 Hz, 2C, Cq7), 131.5 (d, 2JCP = 20.2 Hz, 4C, C8), 130.7 (s, 2C, C10), 128.3 (d, 2JCP = 19.4 Hz, 1C, C2), 123.4 (s, 1C, C4), 20.9 (s, 4C, C11), 20.6 (s, 1C, C6). Impurities: 5% THF, 2% phosphine oxide of the compound according to the 31P-NMR.
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n.1
title: C22H24NP
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: This dataset contains experimental data from a sample (InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) heteronuclear multiple bond coherence (HMBC) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) 13C nuclear magnetic resonance spectroscopy (13C NMR) heteronuclear single quantum coherence (HSQC) distortionless enhancement with polarization transfer (DEPT) infrared absorption spectroscopy (IR)
DOI: 10.5281/zenodo.4153550
title: Human 5'-Aminolevulinate Synthase, Erythroid-Specific (ALAS2); A Target Enabling Package

description: Erythorid specific 5’-Aminolevulinate synthase (ALAS2) catalyses the first and rate-determining step in haem biosynthesis during erythroid development. This TEP provides the structural biology tools to facilitate two aspects of ALAS2 research: (i) understanding how mutations in the ALAS2 C-terminus, a region unique to higher eukaryotes, lead to over-activity of the enzyme associated with a gain-of-function disorder; and (ii) providing chemical starting points to explore metabolic intervention of ALAS2, as substrate reduction therapy for the group of porphyria disorders that are associated with haem biosynthetic steps downstream of ALAS2.
description: This document represents version 2 of the TEP datasheet and includes all updates on the project as of October 2020. For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H-NMR (400 MHz, DMSO-d6) δ [ppm] = 8.50 (d, 3JHH = 4.9 Hz, 1H, H5), 7.13 (d, 3JHH = 4.9 Hz, 1H, H4), 7.01 (s, 2H, H10), 6.92-6.90 (m, 5H, H2, H8), 2.21 (s, 15H, H6, H11). Impurities: 5% THF, 2% phosphine oxide of the compound according to the 31P-NMR.
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 335 (26), 334 (100) [M+H]+, 333 (89) [M]+, 332 (45), 228 (28) [M-(3,5-Dimethylphenyl)]+, 213 (27) [M-MePyr-2Me]+. – HRMS (C22H25NP) calcd: 334.1725; found: 334.1724.
DOI: 10.5281/zenodo.3245202
title: Human 5'-Aminolevulinate Synthase, Erythroid-Specific (ALAS2); A Target Enabling Package

description: Erythorid specific 5’-Aminolevulinate synthase (ALAS2) catalyses the first and rate-determining step in haem biosynthesis during erythroid development. This TEP provides the structural biology tools to facilitate two aspects of ALAS2 research: (i) understanding how mutations in the ALAS2 C-terminus, a region unique to higher eukaryotes, lead to over-activity of the enzyme associated with a gain-of-function disorder; and (ii) providing chemical starting points to explore metabolic intervention of ALAS2, as substrate reduction therapy for the group of porphyria disorders that are associated with haem biosynthetic steps downstream of ALAS2.
description: This document represents version 2 of the TEP datasheet and includes all updates on the project as of October 2020. For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/gonvtyjwmluopy-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/C22H24NP/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21/h6-14H,1-5H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P-NMR (162 MHz, DMSO-d6) δ [ppm] = −4.78 (s, 1P). Impurities: 2% phosphine oxide of the compound.
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 60 °C) m/z [%] = 320 (24) [M+H]+, 319/318 (100/87) [M]+, 210 (17), 191 (24), 183/182 (34/16), 97 (21), 85 (21), 83/82 (23/15), 72/71 (56/83), 69 (19), 57 (39), 55 (17). – HRMS (C21H22NP) calcd: 319.1490; found: 319.1491.
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n.1
title: bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: This dataset contains experimental data from a sample (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane, InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C-NMR (101 MHz, DMSO-d6) δ [ppm] = 163.2 (d, 1JCP = 4.5 Hz, 1C, Cq1), 150.0 (d, 3JCP = 12.4 Hz, 1C, C5), 137.6 (d, 3JCP = 7.7 Hz, 4C, C8), 136.1 (d, 3JCP = 2.5 Hz, 1C, C3), 135.7 (d, 1JCP = 10.5 Hz, 2C, C6), 131.4 (d, 2JCP = 19.9 Hz, 4C, C7), 130.7 (s, 2C, C9), 127.4 (d, 2JCP = 16.7 Hz, 1C, C2), 122.5 (s, 1C, C4), 20.9 (s, 4C, C10). Impurities: 5% THF, 2% phosphine oxide of the compound according to the 31P-NMR.
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P-NMR (162 MHz, DMSO-d6) δ [ppm] = −5.01 (s, 1P). Impurities: 2% phosphine oxide of the compound.