|
56 | 56 | qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ; |
57 | 57 | qudt:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ; |
58 | 58 | prov:value "204.29"^^xsd:float ], |
59 | | - [ a <http://semanticscience.org/resource/CHEMINF_000113>, |
| 59 | + [ a <http://semanticscience.org/resource/CHEMINF_000042>, |
60 | 60 | prov:Entity ; |
61 | | - dcterms:title "assigned InChi" ; |
62 | | - prov:value "InChI=1S/C11H12N2S/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3" ], |
| 61 | + dcterms:title "assigned molecular formula" ; |
| 62 | + prov:value "C11H12N2S" ], |
63 | 63 | [ a <http://semanticscience.org/resource/CHEMINF_000018>, |
64 | 64 | prov:Entity ; |
65 | 65 | dcterms:title "assigned SMILES" ; |
|
73 | 73 | qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ; |
74 | 74 | qudt:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ; |
75 | 75 | prov:value "204.072119"^^xsd:float ], |
| 76 | + [ a <http://semanticscience.org/resource/CHEMINF_000113>, |
| 77 | + prov:Entity ; |
| 78 | + dcterms:title "assigned InChi" ; |
| 79 | + prov:value "InChI=1S/C11H12N2S/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3" ], |
76 | 80 | [ a <http://semanticscience.org/resource/CHEMINF_000107>, |
77 | 81 | prov:Entity ; |
78 | 82 | dcterms:description "PubChem IUPAC name" ; |
79 | 83 | prov:value "Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine" ], |
80 | 84 | [ a <http://semanticscience.org/resource/CHEMINF_000107>, |
81 | 85 | prov:Entity ; |
82 | 86 | dcterms:description "Chemotion IUPAC name" ; |
83 | | - prov:value "N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine" ], |
84 | | - [ a <http://semanticscience.org/resource/CHEMINF_000042>, |
85 | | - prov:Entity ; |
86 | | - dcterms:title "assigned molecular formula" ; |
87 | | - prov:value "C11H12N2S" ] ; |
| 87 | + prov:value "N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine" ] ; |
88 | 88 | adms:identifier [ a adms:Identifier ; |
89 | 89 | skos:notation "https://pubchem.ncbi.nlm.nih.gov/compound/26248854" ] . |
90 | 90 |
|
|
96 | 96 | qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Temperature> ; |
97 | 97 | qudt:unit <https://qudt.org/vocab/unit/K> ; |
98 | 98 | prov:value "300.0"^^xsd:float ], |
| 99 | + [ a <http://nmrML.org/nmrCV#NMR:1400037>, |
| 100 | + prov:Entity ; |
| 101 | + dcterms:title "Puls programme" ; |
| 102 | + prov:value "zgpg30" ], |
99 | 103 | [ a <http://nmrML.org/nmrCV#NMR:1400087>, |
100 | 104 | qudt:Quantity ; |
101 | 105 | dcterms:title "Number of scans" ; |
102 | 106 | qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Count> ; |
103 | 107 | qudt:unit <http://qudt.org/vocab/unit/NUM> ; |
104 | | - prov:value "1024.0"^^xsd:float ], |
105 | | - [ a <http://nmrML.org/nmrCV#NMR:1400037>, |
106 | | - prov:Entity ; |
107 | | - dcterms:title "Puls programme" ; |
108 | | - prov:value "zgpg30" ] ; |
| 108 | + prov:value "1024.0"^^xsd:float ] ; |
109 | 109 | dcterms:title "CDCl3_13C_NMR" ; |
110 | 110 | prov:used <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2> ; |
111 | 111 | prov:wasAssociatedWith <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#CDCl3_13C_NMR_AcquisitionNucleus>, |
|
131 | 131 |
|
132 | 132 | <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR> a <http://purl.obolibrary.org/obo/CHMO_0000595>, |
133 | 133 | prov:Activity ; |
134 | | - dcterms:relation [ a <http://nmrML.org/nmrCV#NMR:1400262>, |
135 | | - qudt:Quantity ; |
136 | | - dcterms:title "sample temperature setting" ; |
137 | | - qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Temperature> ; |
138 | | - qudt:unit <https://qudt.org/vocab/unit/K> ; |
139 | | - prov:value "300.0"^^xsd:float ], |
140 | | - [ a <http://nmrML.org/nmrCV#NMR:1400087>, |
| 134 | + dcterms:relation [ a <http://nmrML.org/nmrCV#NMR:1400087>, |
141 | 135 | qudt:Quantity ; |
142 | 136 | dcterms:title "Number of scans" ; |
143 | 137 | qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Count> ; |
144 | 138 | qudt:unit <http://qudt.org/vocab/unit/NUM> ; |
145 | 139 | prov:value "1024.0"^^xsd:float ], |
| 140 | + [ a <http://nmrML.org/nmrCV#NMR:1400262>, |
| 141 | + qudt:Quantity ; |
| 142 | + dcterms:title "sample temperature setting" ; |
| 143 | + qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Temperature> ; |
| 144 | + qudt:unit <https://qudt.org/vocab/unit/K> ; |
| 145 | + prov:value "300.0"^^xsd:float ], |
146 | 146 | [ a <http://nmrML.org/nmrCV#NMR:1400037>, |
147 | 147 | prov:Entity ; |
148 | 148 | dcterms:title "Puls programme" ; |
@@ -225,4 +225,3 @@ OBI:0000566 a schema1:DefinedTerm ; |
225 | 225 | dcterms:description "The analysed chemical substance sample CRS-50440." ; |
226 | 226 | dcterms:hasPart <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2#EvaluatedCompound> ; |
227 | 227 | dcterms:title "CRS-50440" . |
228 | | - |
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