cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gyzqzkrfmrajka-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-[9-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1,10-phenanthrolin-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane)
title: InChI=1S/C78H100N2S6Si2/c1-15-23-31-55-57(33-25-17-3)75(83-65(55)49-51-87(9,10)11)67-45-47-69(81-67)77-61(37-29-21-7)59(35-27-19-5)73(85-77)63-43-41-53-39-40-54-42-44-64(80-72(54)71(53)79-63)74-60(36-28-20-6)62(38-30-22-8)78(86-74)70-48-46-68(82-70)76-58(34-26-18-4)56(32-24-16-2)66(84-76)50-52-88(12,13)14/h39-48H,15-38H2,1-14H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/mhtwvxpchiproc-uhfffaoysa-n.1
title: C40H58Br2N2S4Si2
title: InChI=1S/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3

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/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3, and canonical SMILES descriptor[cheminf_000007]: CCCn1c2c(Br)c(sc2c2c1cc(s2)[Si](C(C)C)(C(C)C)C(C)C)c1sc2c(c1Br)n(c1c2sc(c1)[Si](C(C)C)(C(C)C)C(C)C)CCC, 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]:
 
 CC(O)=O
 
 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-58686

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/mhtwvxpchiproc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mhtwvxpchiproc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mhtwvxpchiproc-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/mhtwvxpchiproc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mhtwvxpchiproc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.15468/dl.umsnwm
title: Occurrence Download

description: A dataset containing 105 records in GBIF matching the query:
SELECT
 kingdom,
 kingdomkey,
 phylum,
 phylumkey,
 class,
 classkey,
 "order",
 orderkey,
 family,
 familykey,
 genus,
 genuskey,
 species,
 specieskey,
 "year",
 countrycode countrycode,
 IF(ISNULL(kingdomkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY kingdomkey, countrycode, "year")) kingdomcount,
 IF(ISNULL(phylumkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY phylumkey, countrycode, "year")) phylumcount,
 IF(ISNULL(classkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY classkey, countrycode, "year")) classcount,
 IF(ISNULL(orderkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY orderkey, countrycode, "year")) ordercount,
 IF(ISNULL(familykey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY familykey, countrycode, "year")) familycount,
 IF(ISNULL(genuskey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY genuskey, countrycode, "year")) genuscount,
 COUNT(*) occurrences,
 MIN(GBIF_TEMPORALUNCERTAINTY(eventdate, eventtime)) mintemporaluncertainty,
 MIN(COALESCE(coordinateuncertaintyinmeters, 1000)) mincoordinateuncertaintyinmeters
FROM
 occurrence
WHERE
 occurrence.basisofrecord = 'PRESERVED_SPECIMEN'
 AND occurrence.countrycode = 'TW'
 AND occurrence.occurrencestatus = 'PRESENT'
 AND occurrence."year" = 2025
 AND occurrence.hasgeospatialissues = FALSE
 AND NOT GBIF_STRINGARRAYCONTAINS(occurrence.issue, 'TAXON_MATCH_FUZZY', TRUE)
 AND (occurrence.distancefromcentroidinmeters &gt;= 2000.0 OR occurrence.distancefromcentroidinmeters IS NULL)
 AND (occurrence.specieskey IS NOT NULL AND occurrence."year" IS NOT NULL AND occurrence.hascoordinate = TRUE)
GROUP BY
 occurrence.kingdom,
 occurrence.kingdomkey,
 occurrence.phylum,
 occurrence.phylumkey,
 occurrence.class,
 occurrence.classkey,
 occurrence."order",
 occurrence.orderkey,
 occurrence.family,
 occurrence.familykey,
 occurrence.genus,
 occurrence.genuskey,
 occurrence.species,
 occurrence.specieskey,
 occurrence."year",
 occurrence.countrycode

 The dataset's 105 records were derived from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0044311-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/mhtwvxpchiproc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mhtwvxpchiproc-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C40H58Br2N2S4Si2/c1-15-17-43-27-19-29(49(21(3)4,22(5)6)23(7)8)45-35(27)39-33(43)31(41)37(47-39)38-32(42)34-40(48-38)36-28(44(34)18-16-2)20-30(46-36)50(24(9)10,25(11)12)26(13)14/h19-26H,15-18H2,1-14H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qhhbbillopxldj-uhfffaoysa-n.1
title: C78H110N4O4S6
title: InChI=1S/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3

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/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCCCC(n1c2cc(sc2c2c1cc(s2)c1sc2c(c1)n(c1c2sc(c1)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)C(CCCCCCCC)CCCCCCCC)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)CCCCCCCC, 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]:
 
 CC(O)=O
 
 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-58678

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/qhhbbillopxldj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qhhbbillopxldj-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qhhbbillopxldj-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qhhbbillopxldj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qhhbbillopxldj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qhhbbillopxldj-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qhhbbillopxldj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/biiamwvxiikmqc-uhfffaoysa-n.1
title: C50H54O2S9Si4
title: InChI=1S/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3

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/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)[Si](C)(C)C)c1ccc(s1)[Si](C)(C)C)c1ccc(s1)c1sc(c(c1)c1ccc(s1)[Si](C)(C)C)c1ccc(s1)[Si](C)(C)C, 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]:
 
 CC(O)=O
 
 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-58670

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/biiamwvxiikmqc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/biiamwvxiikmqc-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/biiamwvxiikmqc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/biiamwvxiikmqc-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/biiamwvxiikmqc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/biiamwvxiikmqc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/biiamwvxiikmqc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C50H54O2S9Si4/c1-52-50(51)42-28-31(32-14-15-35(53-32)40-26-29(33-18-22-43(55-33)62(2,3)4)48(59-40)38-20-24-45(57-38)64(8,9)10)47(61-42)37-17-16-36(54-37)41-27-30(34-19-23-44(56-34)63(5,6)7)49(60-41)39-21-25-46(58-39)65(11,12)13/h14-28H,1-13H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nuyucyzvflzipx-uhfffaoysa-n.1
title: 1,2,3,4,5,5-hexabromocyclopenta-1,3-diene
title: InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8

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/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8, and canonical SMILES descriptor[cheminf_000007]: BrC1=C(Br)C(C(=C1Br)Br)(Br)Br, and by the IUPAC name[cheminf_000107]: 1,2,3,4,5,5-hexabromocyclopenta-1,3-diene.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 CC(O)=O
 
 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-58594

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/nuyucyzvflzipx-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) (1,2,3,4,5,5-hexabromocyclopenta-1,3-diene)
title: InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nuyucyzvflzipx-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (1,2,3,4,5,5-hexabromocyclopenta-1,3-diene)
title: InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nuyucyzvflzipx-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (1,2,3,4,5,5-hexabromocyclopenta-1,3-diene)
title: InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8

description: dataset for distortionless enhancement with polarization transfer (DEPT)