cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ipbroauzysqgdn-jhsdgapcsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H6F8N8/c21-11-9(12(22)16(26)19(15(11)25)33-35-29)5-31-7-1-2-8(4-3-7)32-6-10-13(23)17(27)20(34-36-30)18(28)14(10)24/h1-6H/b31-5+,32-6+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.63 (s, 2H), 7.33–7.32 (m, 4H).Impurity: water contained in the deuterated solvent at 1.56 ppm.
DOI: 10.14272/ipbroauzysqgdn-jhsdgapcsa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C20H6F8N8/c21-11-9(12(22)16(26)19(15(11)25)33-35-29)5-31-7-1-2-8(4-3-7)32-6-10-13(23)17(27)20(34-36-30)18(28)14(10)24/h1-6H/b31-5+,32-6+

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 180 °C), m/z (%): 511 (24) [M+H]+, 510 (100) [M]+, 454 (13), 245 (18).
DOI: 10.14272/ipbroauzysqgdn-jhsdgapcsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C20H6F8N8/c21-11-9(12(22)16(26)19(15(11)25)33-35-29)5-31-7-1-2-8(4-3-7)32-6-10-13(23)17(27)20(34-36-30)18(28)14(10)24/h1-6H/b31-5+,32-6+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -142.18 (dt, J = 11.8 Hz, J = 3.5 Hz), [(-151.85)–(-151.94) (m)].
DOI: 10.14272/ipbroauzysqgdn-jhsdgapcsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H6F8N8/c21-11-9(12(22)16(26)19(15(11)25)33-35-29)5-31-7-1-2-8(4-3-7)32-6-10-13(23)17(27)20(34-36-30)18(28)14(10)24/h1-6H/b31-5+,32-6+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2326 (w), 2191 (w), 2119 (vs), 2031 (w), 2006 (w), 1989 (w), 1645 (m), 1633 (w), 1615 (m), 1584 (w), 1490 (vs), 1473 (vs), 1424 (m), 1411 (vs), 1375 (s), 1366 (s), 1312 (s), 1275 (w), 1232 (vs), 1198 (s), 1112 (w), 1079 (s), 1040 (w), 984 (vs), 949 (vs), 841 (vs), 759 (m), 725 (m), 657 (vs), 636 (s), 588 (w), 564 (w), 541 (m), 518 (s), 497 (w), 467 (w), 448 (w), 418 (m) cm–1.
DOI: 10.14272/ipbroauzysqgdn-jhsdgapcsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C20H6F8N8/c21-11-9(12(22)16(26)19(15(11)25)33-35-29)5-31-7-1-2-8(4-3-7)32-6-10-13(23)17(27)20(34-36-30)18(28)14(10)24/h1-6H/b31-5+,32-6+

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C20H6N8F8: 510.0582; found 510.0583.
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n.1
title: benzene-1,3,5-triyl tris(4-azido-2,3,5,6-tetrafluorobenzoate)
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H, and canonical SMILES descriptor[cheminf_000007]: O=C(c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-])Oc1cc(OC(=O)c2c(F)c(F)c(c(c2F)F)N=[N+]=[N-])cc(c1)OC(=O)c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-], and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32831 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 151.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000480 | electron ionisation mass spectrometry (EI-MS) CHMO:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000604 | heteronuclear single quantum coherence (HSQC) CHMO:0000601 | heteronuclear multiple bond coherence (HMBC) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 180 °C), m/z (%): 777 (3) [M]+, 237 (5), 218 (38), 209 (13), 192 (15), 190 (5), 181 (20), 173 (19), 172 (18), 162 (100), 155 (10), 139 (6), 136 (7), 131 (20), 127 (5), 125 (12), 123 (8), 117 (12), 112 (7), 111 (20), 109 (12), 108 (16), 107 (18), 99 (16), 98 (10), 97 (28), 96 (8), 95 (19), 93 (13), 92 (16), 91 (81), 90 (9), 89 (12), 85 (28), 84 (8), 83 (32), 82 (9), 81 (19), 79 (12), 77 (18), 71 (37), 70 (11), 69 (26), 67 (12), 65 (39), 63 (11), 57 (55), 56 (32), 55 (30), 51 (7).
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.26 (s, 3H).Impurities: water contained in the deuterated solvent at 1.55 ppm, cyclohexane at 1.44 ppm and grease at 1.26 ppm.
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = [(-136.77)–(-137.17) (m)], [(-150.05)–(-150.37) (m)].
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.24746034
title: Supplementary Material for: Stakeholder perceptions of complementary and alternative medicine from people living with rare diseases in Northern Ireland

description: Introduction: Only five percent of rare diseases have an orthodox modern medicine treatment available, therefore patients often utilise complementary and alternative medicines (CAMs) to help manage their condition. Several CAMs are supported by scientific evidence as effective for aiding management of rare diseases, however the methodological rigour of published literature may be sub-optimal and it can be difficult to show that an outcome is a direct result of the CAM intervention. Patients and healthcare professionals must weigh up the safety, efficacy, practical logistics, and financial implications of utilising CAMs for rare diseases. This study aimed to elucidate perspectives of stakeholders, (individuals with rare diseases, carers, family members, CAMs practitioners and healthcare professionals) on the usage of CAMs for rare diseases across Northern Ireland. Methods: An online survey was open January – February 2019 (n = 29 responses). Themes identified from the survey were then discussed with stakeholders in a semi-structured discussion workshop in March, 2019. Results: Patients with rare diseases reported CAMs as effective in the management of their condition, in particular acupuncture, dietary supplements, herbal medicines, homeopathy, hydrotherapy / swimming, kinesiology, mindfulness, pilates, reflexology, tai chi, and yoga. In this study, seven survey respondents experienced a negative side effect from CAMs. Workshop participants raised the lack of information available about CAMs and rare disease. Both the survey and workshop identified inequality of access with participants reporting CAMs to be expensive and expressing a desire for more therapies to be available within the United Kingdom (UK) National Healthcare Service (NHS). Conclusions: Many patients with rare diseases report that CAMs are helpful in the management of their condition. More information, high quality research, and education about CAMs is required for patients and healthcare professionals to help make informed decisions about the usage of CAMs for rare diseases. Improved communication, information, and health and social care in general would help individuals be more confident and knowledgeable about therapeutic options in relation to their rare disease(s).
DOI: 10.6084/m9.figshare.24746034.v1
title: Supplementary Material for: Stakeholder perceptions of complementary and alternative medicine from people living with rare diseases in Northern Ireland

description: Introduction: Only five percent of rare diseases have an orthodox modern medicine treatment available, therefore patients often utilise complementary and alternative medicines (CAMs) to help manage their condition. Several CAMs are supported by scientific evidence as effective for aiding management of rare diseases, however the methodological rigour of published literature may be sub-optimal and it can be difficult to show that an outcome is a direct result of the CAM intervention. Patients and healthcare professionals must weigh up the safety, efficacy, practical logistics, and financial implications of utilising CAMs for rare diseases. This study aimed to elucidate perspectives of stakeholders, (individuals with rare diseases, carers, family members, CAMs practitioners and healthcare professionals) on the usage of CAMs for rare diseases across Northern Ireland. Methods: An online survey was open January – February 2019 (n = 29 responses). Themes identified from the survey were then discussed with stakeholders in a semi-structured discussion workshop in March, 2019. Results: Patients with rare diseases reported CAMs as effective in the management of their condition, in particular acupuncture, dietary supplements, herbal medicines, homeopathy, hydrotherapy / swimming, kinesiology, mindfulness, pilates, reflexology, tai chi, and yoga. In this study, seven survey respondents experienced a negative side effect from CAMs. Workshop participants raised the lack of information available about CAMs and rare disease. Both the survey and workshop identified inequality of access with participants reporting CAMs to be expensive and expressing a desire for more therapies to be available within the United Kingdom (UK) National Healthcare Service (NHS). Conclusions: Many patients with rare diseases report that CAMs are helpful in the management of their condition. More information, high quality research, and education about CAMs is required for patients and healthcare professionals to help make informed decisions about the usage of CAMs for rare diseases. Improved communication, information, and health and social care in general would help individuals be more confident and knowledgeable about therapeutic options in relation to their rare disease(s).
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3094 (vw), 2931 (vw), 2279 (vw), 2121 (vs), 1744 (vs), 1642 (m), 1606 (m), 1483 (vs), 1456 (m), 1424 (m), 1411 (s), 1327 (s), 1288 (w), 1265 (s), 1247 (vs), 1167 (vs), 1139 (s), 1126 (s), 1113 (vs), 1052 (w), 1027 (vs), 1006 (vs), 972 (s), 962 (s), 912 (s), 880 (w), 861 (m), 824 (w), 813 (w), 788 (m), 773 (s), 710 (w), 700 (w), 671 (s), 650 (w), 626 (w), 602 (w), 588 (w), 575 (w), 554 (w), 544 (w), 524 (m), 487 (w), 442 (w), 411 (w), 392 (w) cm–1.
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C27H3O6N9F12 777.0009; found 777.0009.
DOI: 10.14272/qpmrfibnwhzvrl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 157.0–156.8 (m, 3C, Cq), 150.6 (3C, Cq), 147.3–147.0 (m, 3C, Cq), 144.7–144.5 (m, 3C, Cq), 141.9–141.7 (m, 3C, Cq), 139.4–139.2 (m, 3C, Cq), 125.0–124.7 (m, 3C, Cq), 113.5 (3C, CArH), 106.0 (t, J = 14.2 Hz, 3C, Cq).Impurities: grease at 29.7, ppm, unknown impurities at 49.3, 33.9, 25.6 and 24.9 ppm.
DOI: 10.14272/xlecpaygudapkn-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene)
title: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 100 °C), m/z (%): 801 (17) [M+H]+, 800 (54) [M]+, 618 (9), 617 (37), 433 (23), 250 (6), 249 (9), 237 (7), 223 (5), 221 (12), 217 (7), 201 (9), 198 (8), 197 (100), 184 (5), 181 (49), 169 (13), 167 (11), 119 (9), 67 (14), 66 (14).
DOI: 10.14272/xlecpaygudapkn-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene)
title: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C29H8O4F20 800.0098; found 800.0099.
DOI: 10.14272/xlecpaygudapkn-uhfffaoysa-n.1
title: 1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene
title: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2, and canonical SMILES descriptor[cheminf_000007]: Fc1c(OCC(COc2c(F)c(F)c(c(c2F)F)F)(COc2c(F)c(F)c(c(c2F)F)F)COc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F, and by the IUPAC name[cheminf_000107]: 1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-33564 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 106.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000604 | heteronuclear single quantum coherence (HSQC) CHMO:0000480 | electron ionisation mass spectrometry (EI-MS) CHMO:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/xlecpaygudapkn-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene)
title: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = [(-156.98)–(157.07) (m)], [(-161.97)–(-162.15)] (m), [(-162.58)–(-162.79) (m)].
DOI: 10.14272/xlecpaygudapkn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene)
title: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 142.9–142.8 (4C, m, Cq), 140.3 (4C, m, Cq), 139.4–138.9 (6C, m, Cq), 137.0–136.5 (6C, m, Cq), 133.3–133.0 (4C, m, Cq), 71.8 (4C, –+, CH2), 47.4 (Cq, C(CH2)4). Impurity: cyclohexane at 27.0 ppm.
DOI: 10.14272/xlecpaygudapkn-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene)
title: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/xlecpaygudapkn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene)
title: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 4.56 (s, 8H, CH2).Impurities: cyclohexane at 1.44 ppm, water contained in the deuterated solvent at 1.54 ppm and unknown impurities at 4.52, 4.45, 1.55 and 1.27 ppm.
DOI: 10.14272/xlecpaygudapkn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1,2,3,4,5-pentafluoro-6-[3-(2,3,4,5,6-pentafluorophenoxy)-2,2-bis[(2,3,4,5,6-pentafluorophenoxy)methyl]propoxy]benzene)
title: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2963 (vw), 2921 (vw), 1507 (vs), 1468 (vs), 1385 (w), 1315 (w), 1303 (w), 1279 (vw), 1188 (w), 1156 (w), 1028 (vs), 993 (vs), 959 (vs), 924 (s), 738 (vw), 533 (vw), 504 (vw) cm–1.
DOI: 10.14272/lftbpivrrixejp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H14F8N6O4/c1-29(2,11-3-7-13(8-4-11)46-27(44)15-17(30)21(34)25(40-42-38)22(35)18(15)31)12-5-9-14(10-6-12)47-28(45)16-19(32)23(36)26(41-43-39)24(37)20(16)33/h3-10H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 157.8 (2C, CO2R), 148.7 (2C), 148.0 (2C), 146.9–146.8 (2C), 144.4–144.2 (2C), 141.8–141.6 (2C), 139.4–139.2 (2C), 128.0 (4C, +, CArH), 124.0 (2C), 120.8 (4C, +, CArH), 107.1 (2C), 42.7(Cq, CCH3), 30.9 (2C, +, CH3).
DOI: 10.14272/lftbpivrrixejp-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H14F8N6O4/c1-29(2,11-3-7-13(8-4-11)46-27(44)15-17(30)21(34)25(40-42-38)22(35)18(15)31)12-5-9-14(10-6-12)47-28(45)16-19(32)23(36)26(41-43-39)24(37)20(16)33/h3-10H,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = [(-137.69)–(-137.78) (m, 4F)], [(-150.56)–(-150.66) (m, 4F)].
DOI: 10.14272/lftbpivrrixejp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H14F8N6O4/c1-29(2,11-3-7-13(8-4-11)46-27(44)15-17(30)21(34)25(40-42-38)22(35)18(15)31)12-5-9-14(10-6-12)47-28(45)16-19(32)23(36)26(41-43-39)24(37)20(16)33/h3-10H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2970 (w), 2275 (w), 2169 (w), 2128 (vs), 2028 (vw), 1738 (vs), 1642 (s), 1502 (s), 1480 (vs), 1408 (s), 1366 (vw), 1324 (s), 1290 (w), 1254 (vs), 1201 (vs), 1176 (vs), 1133 (s), 1106 (m), 1086 (m), 1052 (w), 1017 (vs), 1000 (vs), 942 (m), 909 (s), 853 (s), 826 (s), 785 (s), 771 (s), 731 (m), 715 (w), 670 (w), 645 (w), 577 (w), 560 (w), 534 (w), 524 (m), 513 (w), 489 (w), 467 (w), 443 (vw), 424 (vw) cm–1.
DOI: 10.14272/lftbpivrrixejp-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C29H14F8N6O4/c1-29(2,11-3-7-13(8-4-11)46-27(44)15-17(30)21(34)25(40-42-38)22(35)18(15)31)12-5-9-14(10-6-12)47-28(45)16-19(32)23(36)26(41-43-39)24(37)20(16)33/h3-10H,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 180 °C), m/z (%): 663 (24) [M+H]+, 662 (70) [M]+, 648 (17), 647 (43), 352 (6), 310 (7), 309 (30), 231 (8), 219 (7), 218 (77), 192 (29), 190 (5), 162 (100), 73 (6), 69 (7), 60 (9), 58 (40), 57 (10), 55 (10).