cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.udzb73
title: Occurrence Download

description: A dataset containing 11318 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON ((-117.2577655000000050 32.7191639999999992, -117.2577655000000050 32.7213946199999981, -117.2577655000000050 32.7239040600000024, -117.2577655000000050 32.7269711599999980, -117.2577655000000050 32.7293411799999987, -117.2577655000000050 32.7311535600000028, -117.2577655000000050 32.7339418299999991, -117.2577655000000050 32.7367301000000026, -117.2546908700000046 32.7367301000000026, -117.2524547699999999 32.7367301000000026, -117.2493801399999995 32.7367301000000026, -117.2471440399999949 32.7367301000000026, -117.2437898999999959 32.7367301000000026, -117.2437898999999959 32.7336630000000000, -117.2437898999999959 32.7305959099999981, -117.2437898999999959 32.7269711599999980, -117.2437898999999959 32.7243222999999972, -117.2437898999999959 32.7211157899999989, -117.2437898999999959 32.7191639999999992, -117.2474235600000014 32.7191639999999992, -117.2496596499999981 32.7191639999999992, -117.2531535499999933 32.7191639999999992, -117.2552498900000018 32.7191639999999992, -117.2577655000000050 32.7191639999999992))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1932",
 "BasisOfRecord is one of (Human Observation, Living Specimen, Observation, Specimen, Machine Observation)"
 ]
}

 The dataset includes 11318 records from 27 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0080230-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/pcra-c14-77104
title: Redemption tidings, vol. 56, nos. 1-52, 3 Jan. - 25 Dec. 1980

description: [description english/roman)] Issued weekly. "The pentecostal voice of Assemblies of God" -- subtitle. Includes Global action, nos. 1-6 (in vol. 56, nos. 3, 11, 18, 29, 40 & 48).
DOI: 10.15468/dl.q2gpqq
title: Occurrence Download

description: A dataset containing 192 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Gloydius blomhoffii (Boie, 1826))",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 192 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0034111-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/xdxosebptlonmm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C115H120F15N7O/c1-99(2,3)61-31-41-81-71(51-61)72-52-62(100(4,5)6)32-42-82(72)133(81)92-91(97-131-132-98(138-97)109(116,117)110(118,119)111(120,121)112(122,123)113(124,125)114(126,127)115(128,129)130)93(134-83-43-33-63(101(7,8)9)53-73(83)74-54-64(102(10,11)12)34-44-84(74)134)95(136-87-47-37-67(105(19,20)21)57-77(87)78-58-68(106(22,23)24)38-48-88(78)136)96(137-89-49-39-69(107(25,26)27)59-79(89)80-60-70(108(28,29)30)40-50-90(80)137)94(92)135-85-45-35-65(103(13,14)15)55-75(85)76-56-66(104(16,17)18)36-46-86(76)135/h31-60H,1-30H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (500 MHz, CDCl3, ppm) δ = 7.57 (d, 3J = 2.0 Hz, 4H, Har), 7.26 (d, 3J = 3.0 Hz, 6H, Har), 7.00 (d, 3J = 8.7 Hz, 2H, Har), 6.96–6.86 (m, 12H, Har), 6.62 (td, J = 8.9, 2.0 Hz, 6H, Har), 1.27 (s, 36H, CH3), 1.22 (s, 36H, CH3), 1.20 (s, 18H, CH3).
DOI: 10.15468/dl.qsn7e2
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Dryas iulia delila Fabricius"
 ]
}

 The dataset includes 20 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0036038-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/pcra-c14-76976
title: Redemption tidings, vol. 56, nos. 1-52, 3 Jan. - 25 Dec. 1980

description: [description english/roman)] Issued weekly. "The pentecostal voice of Assemblies of God" -- subtitle. Includes Global action, nos. 1-6 (in vol. 56, nos. 3, 11, 18, 29, 40 & 48).
DOI: 10.14272/jupngbzpiibwpb-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C113H125N9/c1-104(2,3)67-35-45-87-77(55-67)78-56-68(105(4,5)6)36-46-88(78)118(87)98-97(65-31-33-66(34-32-65)103-114-116-117-115-103)99(119-89-47-37-69(106(7,8)9)57-79(89)80-58-70(107(10,11)12)38-48-90(80)119)101(121-93-51-41-73(110(19,20)21)61-83(93)84-62-74(111(22,23)24)42-52-94(84)121)102(122-95-53-43-75(112(25,26)27)63-85(95)86-64-76(113(28,29)30)44-54-96(86)122)100(98)120-91-49-39-71(108(13,14)15)59-81(91)82-60-72(109(16,17)18)40-50-92(82)120/h31-64H,1-30H3,(H,114,115,116,117)

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.15468/dl.zsgve6
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON ((-76.4092756999999949 36.9965983000000023, -76.4092756999999949 36.9966871399999988, -76.4092756999999949 36.9968292800000000, -76.4092756999999949 36.9971668800000018, -76.4092756999999949 36.9973623200000006, -76.4092756999999949 36.9978065199999975, -76.4092756999999949 36.9980730400000013, -76.4092756999999949 36.9983750999999970, -76.4086874799999975 36.9983750999999970, -76.4081170299999997 36.9983750999999970, -76.4075287499999973 36.9983750999999970, -76.4073861399999998 36.9983750999999970, -76.4068513999999936 36.9983750999999970, -76.4068513999999936 36.9978242899999969, -76.4068513999999936 36.9977532199999999, -76.4068513999999936 36.9968825899999985, -76.4068513999999936 36.9966871399999988, -76.4068513999999936 36.9966693699999993, -76.4068513999999936 36.9966515999999999, -76.4068513999999936 36.9966338400000012, -76.4068513999999936 36.9965983000000023, -76.4073148300000042 36.9965983000000023, -76.4077248400000002 36.9965983000000023, -76.4081526800000006 36.9965983000000023, -76.4087053100000020 36.9965983000000023, -76.4090440100000023 36.9965983000000023, -76.4092756999999949 36.9965983000000023))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1932",
 "BasisOfRecord is one of (Human Observation, Living Specimen, Observation, Specimen, Machine Observation)"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0102041-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/pcra-c14-77120
title: Redemption tidings, vol. 56, nos. 1-52, 3 Jan. - 25 Dec. 1980

description: [description english/roman)] Issued weekly. "The pentecostal voice of Assemblies of God" -- subtitle. Includes Global action, nos. 1-6 (in vol. 56, nos. 3, 11, 18, 29, 40 & 48).
DOI: 10.15468/dl.vrtsb4
title: Occurrence Download

description: A dataset containing 17 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Cyrtandra tayabensis Elmer"
 ]
}

 The dataset includes 17 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019008-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rrwt6f
title: Occurrence Download

description: A dataset containing 5602 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Battus polydamas (Linnaeus, 1758)"
 ]
}

 The dataset includes 5602 records from 103 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0109306-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wcg4z8
title: Occurrence Download

description: A dataset containing 17 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((110.09719 27.23577,138.90281 27.23577,138.90281 38.76423,110.09719 38.76423,110.09719 27.23577))",
 "HasCoordinate is true",
 "TaxonKey is Loliolus beka (Sasaki, 1929)",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 17 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0064333-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/laoxhdihxkzuao-uhfffaoysa-n.1
title: C113H124N6
title: InChI=1S/C113H124N6/c1-104(2,3)68-35-45-88-78(55-68)79-56-69(105(4,5)6)36-46-89(79)115(88)99-98(67-33-31-66(65-114)32-34-67)100(116-90-47-37-70(106(7,8)9)57-80(90)81-58-71(107(10,11)12)38-48-91(81)116)102(118-94-51-41-74(110(19,20)21)61-84(94)85-62-75(111(22,23)24)42-52-95(85)118)103(119-96-53-43-76(112(25,26)27)63-86(96)87-64-77(113(28,29)30)44-54-97(87)119)101(99)117-92-49-39-72(108(13,14)15)59-82(92)83-60-73(109(16,17)18)40-50-93(83)117/h31-64H,1-30H3

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/C113H124N6/c1-104(2,3)68-35-45-88-78(55-68)79-56-69(105(4,5)6)36-46-89(79)115(88)99-98(67-33-31-66(65-114)32-34-67)100(116-90-47-37-70(106(7,8)9)57-80(90)81-58-71(107(10,11)12)38-48-91(81)116)102(118-94-51-41-74(110(19,20)21)61-84(94)85-62-75(111(22,23)24)42-52-95(85)118)103(119-96-53-43-76(112(25,26)27)63-86(96)87-64-77(113(28,29)30)44-54-97(87)119)101(99)117-92-49-39-72(108(13,14)15)59-82(92)83-60-73(109(16,17)18)40-50-93(83)117/h31-64H,1-30H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(cc1)c1c(c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C, and by the IUPAC name[cheminf_000107]: 4-[2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.
 
 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-21113

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 400.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/laoxhdihxkzuao-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-[2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile)
title: InChI=1S/C113H124N6/c1-104(2,3)68-35-45-88-78(55-68)79-56-69(105(4,5)6)36-46-89(79)115(88)99-98(67-33-31-66(65-114)32-34-67)100(116-90-47-37-70(106(7,8)9)57-80(90)81-58-71(107(10,11)12)38-48-91(81)116)102(118-94-51-41-74(110(19,20)21)61-84(94)85-62-75(111(22,23)24)42-52-95(85)118)103(119-96-53-43-76(112(25,26)27)63-86(96)87-64-77(113(28,29)30)44-54-97(87)119)101(99)117-92-49-39-72(108(13,14)15)59-82(92)83-60-73(109(16,17)18)40-50-93(83)117/h31-64H,1-30H3

description: dataset for mass spectrometry (MS)
 
 MS (ESI): m/z (%) = 1567 (25) [M+3H]+, 1566 (62) [M+2H]+, 1565 (100) [M+H]+, 1564 (79) [M]+. Impurities: 1649 (4), 1614 (9), 1579 (5). HRMS (ESI, C113H124N6): calc. 1564.9887, found 1564.9904.
DOI: 10.25549/pcra-c14-76958
title: Redemption tidings, vol. 56, nos. 1-52, 3 Jan. - 25 Dec. 1980

description: [description english/roman)] Issued weekly. "The pentecostal voice of Assemblies of God" -- subtitle. Includes Global action, nos. 1-6 (in vol. 56, nos. 3, 11, 18, 29, 40 & 48).
DOI: 10.14272/jupngbzpiibwpb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C113H125N9/c1-104(2,3)67-35-45-87-77(55-67)78-56-68(105(4,5)6)36-46-88(78)118(87)98-97(65-31-33-66(34-32-65)103-114-116-117-115-103)99(119-89-47-37-69(106(7,8)9)57-79(89)80-58-70(107(10,11)12)38-48-90(80)119)101(121-93-51-41-73(110(19,20)21)61-83(93)84-62-74(111(22,23)24)42-52-94(84)121)102(122-95-53-43-75(112(25,26)27)63-85(95)86-64-76(113(28,29)30)44-54-96(86)122)100(98)120-91-49-39-71(108(13,14)15)59-81(91)82-60-72(109(16,17)18)40-50-92(82)120/h31-64H,1-30H3,(H,114,115,116,117)

description: dataset for mass spectrometry (MS)
 
 MS (ESI): m/z (%) = 1609 (100) [M+H]+, 1608 (79) [M]+. HRMS (ESI, C113H125N9): calc. 1608.0058, found 1608.0061.
DOI: 10.14272/jupngbzpiibwpb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C113H125N9/c1-104(2,3)67-35-45-87-77(55-67)78-56-68(105(4,5)6)36-46-88(78)118(87)98-97(65-31-33-66(34-32-65)103-114-116-117-115-103)99(119-89-47-37-69(106(7,8)9)57-79(89)80-58-70(107(10,11)12)38-48-90(80)119)101(121-93-51-41-73(110(19,20)21)61-83(93)84-62-74(111(22,23)24)42-52-94(84)121)102(122-95-53-43-75(112(25,26)27)63-85(95)86-64-76(113(28,29)30)44-54-96(86)122)100(98)120-91-49-39-71(108(13,14)15)59-81(91)82-60-72(109(16,17)18)40-50-92(82)120/h31-64H,1-30H3,(H,114,115,116,117)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2952 (s), 2901 (w), 2864 (w), 1680 (w), 1656 (w), 1487 (s), 1472 (vs), 1445 (vs), 1411 (w), 1391 (w), 1361 (s), 1326 (m), 1295 (vs), 1262 (vs), 1232 (s), 1201 (w), 1152 (m), 1106 (w), 1095 (w), 1033 (m), 1021 (w), 873 (m), 849 (w), 840 (w), 805 (vs), 754 (w), 738 (m), 656 (w), 611 (s), 591 (w), 560 (s), 493 (w), 470 (w), 422 (m) cm–1.
DOI: 10.15468/dl.2esazv
title: Occurrence Download

description: A dataset containing 2270 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Africa",
 "Country is Cameroon",
 "Geometry POLYGON((8.02071 1.10165,17.11567 1.10165,17.11567 13.92974,8.02071 13.92974,8.02071 1.10165))",
 "TaxonKey is Reptilia",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 2270 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0049597-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.4szyr7
title: Occurrence Download

description: A dataset containing 828 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Caledoniscincus austrocaledonicus (Bavay, 1869))",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 828 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0034064-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/pcra-c14-78711
title: Redemption tidings, vol. 58, nos. 1-52, 7 Jan. - 30 Dec. 1982

description: [description english/roman)] Issued weekly. "The pentecostal voice of Assemblies of God" -- subtitle. Includes Global action, 1 Apr. 1982 (in vol. 58, no. 13).
DOI: 10.15468/dl.ftqhsn
title: Occurrence Download

description: A dataset containing 178 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON ((-74.0234837999999939 40.8645984999999996, -74.0234837999999939 40.8663760000000025, -74.0234837999999939 40.8679164999999998, -74.0234837999999939 40.8702864999999989, -74.0234837999999939 40.8724194999999995, -74.0234837999999939 40.8743155000000016, -74.0234837999999939 40.8766855000000007, -74.0234837999999939 40.8784630000000035, -74.0217112800000052 40.8784630000000035, -74.0191115800000006 40.8784630000000035, -74.0173390599999976 40.8784630000000035, -74.0147393700000009 40.8784630000000035, -74.0116670000000028 40.8784630000000035, -74.0116670000000028 40.8753820000000019, -74.0116670000000028 40.8730120000000028, -74.0116670000000028 40.8714714999999984, -74.0116670000000028 40.8695755000000034, -74.0116670000000028 40.8674425000000028, -74.0116670000000028 40.8645984999999996, -74.0152120399999944 40.8645984999999996, -74.0172208999999981 40.8645984999999996, -74.0195842600000020 40.8645984999999996, -74.0234837999999939 40.8645984999999996))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1932",
 "BasisOfRecord is one of (Human Observation, Living Specimen, Observation, Specimen, Machine Observation)"
 ]
}

 The dataset includes 178 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0080244-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8ffloj
title: Occurrence Download

description: A dataset containing 1163 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Sweden",
 "TaxonKey is Neogobius melanostomus (Pallas, 1814)"
 ]
}

 The dataset includes 1163 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0036041-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/pcra-c14-78695
title: Redemption tidings, vol. 58, nos. 1-52, 7 Jan. - 30 Dec. 1982

description: [description english/roman)] Issued weekly. "The pentecostal voice of Assemblies of God" -- subtitle. Includes Global action, 1 Apr. 1982 (in vol. 58, no. 13).
DOI: 10.15468/dl.bvnbq3
title: Occurrence Download

description: A dataset containing 31 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Geophis betaniensis Restrepo & Wright, 1987)",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 31 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0034119-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yznh8b
title: Occurrence Download

description: A dataset containing 46 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Lachnagrostis striata (Colenso) Zotov",
 "HasCoordinate is true"
 ]
}

 The dataset includes 46 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0080242-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/jupngbzpiibwpb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C113H125N9/c1-104(2,3)67-35-45-87-77(55-67)78-56-68(105(4,5)6)36-46-88(78)118(87)98-97(65-31-33-66(34-32-65)103-114-116-117-115-103)99(119-89-47-37-69(106(7,8)9)57-79(89)80-58-70(107(10,11)12)38-48-90(80)119)101(121-93-51-41-73(110(19,20)21)61-83(93)84-62-74(111(22,23)24)42-52-94(84)121)102(122-95-53-43-75(112(25,26)27)63-85(95)86-64-76(113(28,29)30)44-54-96(86)122)100(98)120-91-49-39-71(108(13,14)15)59-81(91)82-60-72(109(16,17)18)40-50-92(82)120/h31-64H,1-30H3,(H,114,115,116,117)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (500 MHz, CDCl3, ppm) δ = 7.47–7.45 (m, 4H, Har), 7.22 (dd, J = 8.1, 2.0 Hz, 6H, Har), 7.13 (d, J = 8.6 Hz, 2H, Har), 7.02 (s, 2H, Har), 6.94 (d, J = 8.1 Hz, 2H, Har), 6.85 (dd, J = 8.6, 1.8 Hz, 4H, Har), 6.82 (d, J = 8.6 Hz, 8H, Har), 6.64 (dd, J = 8.7, 2.0 Hz, 2H, Har), 6.56 (dd, J = 8.7, 2.0 Hz, 4H, Har), 1.24 (s, 36H, CH3), 1.22 (s, 36H, CH3), 1.15 (s, 18H, CH3). Missing signals: NH (1H). Impurities: 5.3 (DCM).
DOI: 10.14272/jupngbzpiibwpb-uhfffaoysa-n.1
title: C113H125N9
title: InChI=1S/C113H125N9/c1-104(2,3)67-35-45-87-77(55-67)78-56-68(105(4,5)6)36-46-88(78)118(87)98-97(65-31-33-66(34-32-65)103-114-116-117-115-103)99(119-89-47-37-69(106(7,8)9)57-79(89)80-58-70(107(10,11)12)38-48-90(80)119)101(121-93-51-41-73(110(19,20)21)61-83(93)84-62-74(111(22,23)24)42-52-94(84)121)102(122-95-53-43-75(112(25,26)27)63-85(95)86-64-76(113(28,29)30)44-54-96(86)122)100(98)120-91-49-39-71(108(13,14)15)59-81(91)82-60-72(109(16,17)18)40-50-92(82)120/h31-64H,1-30H3,(H,114,115,116,117)

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/C113H125N9/c1-104(2,3)67-35-45-87-77(55-67)78-56-68(105(4,5)6)36-46-88(78)118(87)98-97(65-31-33-66(34-32-65)103-114-116-117-115-103)99(119-89-47-37-69(106(7,8)9)57-79(89)80-58-70(107(10,11)12)38-48-90(80)119)101(121-93-51-41-73(110(19,20)21)61-83(93)84-62-74(111(22,23)24)42-52-94(84)121)102(122-95-53-43-75(112(25,26)27)63-85(95)86-64-76(113(28,29)30)44-54-96(86)122)100(98)120-91-49-39-71(108(13,14)15)59-81(91)82-60-72(109(16,17)18)40-50-92(82)120/h31-64H,1-30H3,(H,114,115,116,117), and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1c(c2ccc(cc2)c2nn[nH]n2)c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)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]:
 
 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-21125

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 285.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (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