|
51 | 51 | <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2#EvaluatedCompound> a <http://purl.obolibrary.org/obo/CHEBI_23367>, |
52 | 52 | prov:Entity ; |
53 | 53 | dcterms:description "compound assigned to https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2" ; |
54 | | - dcterms:relation [ a qudt:Quantity ; |
55 | | - dcterms:description "Molar mass as specified in PubChem" ; |
56 | | - qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ; |
57 | | - qudt:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ; |
58 | | - prov:value "204.29"^^xsd:float ], |
| 54 | + dcterms:relation [ a <http://semanticscience.org/resource/CHEMINF_000059>, |
| 55 | + prov:Entity ; |
| 56 | + dcterms:title "assigned InChiKey" ; |
| 57 | + prov:value "KVOIVNBYNQXCNY-BOCHJOTCSA-N" ], |
| 58 | + [ a <http://semanticscience.org/resource/CHEMINF_000042>, |
| 59 | + prov:Entity ; |
| 60 | + dcterms:title "assigned molecular formula" ; |
| 61 | + prov:value "C11H12N2S" ], |
| 62 | + [ a <http://semanticscience.org/resource/CHEMINF_000107>, |
| 63 | + prov:Entity ; |
| 64 | + dcterms:description "Chemotion IUPAC name" ; |
| 65 | + prov:value "N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine" ], |
59 | 66 | [ a <http://semanticscience.org/resource/CHEMINF_000113>, |
60 | 67 | prov:Entity ; |
61 | 68 | dcterms:title "assigned InChi" ; |
62 | 69 | 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" ], |
63 | | - [ a <http://semanticscience.org/resource/CHEMINF_000018>, |
64 | | - prov:Entity ; |
65 | | - dcterms:title "assigned SMILES" ; |
66 | | - prov:value "CNCc1csc(n1)c1ccccc1" ], |
67 | | - [ a <http://semanticscience.org/resource/CHEMINF_000059>, |
68 | | - prov:Entity ; |
69 | | - dcterms:title "assigned InChiKey" ; |
70 | | - prov:value "KVOIVNBYNQXCNY-BOCHJOTCSA-N" ], |
| 70 | + [ a qudt:Quantity ; |
| 71 | + dcterms:description "Molar mass as specified in PubChem" ; |
| 72 | + qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ; |
| 73 | + qudt:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ; |
| 74 | + prov:value "204.29"^^xsd:float ], |
71 | 75 | [ a qudt:Quantity ; |
72 | 76 | dcterms:description "Molar mass as specified in the Chemotion repository." ; |
73 | 77 | qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ; |
74 | 78 | qudt:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ; |
75 | 79 | prov:value "204.072119"^^xsd:float ], |
76 | | - [ a <http://semanticscience.org/resource/CHEMINF_000107>, |
| 80 | + [ a <http://semanticscience.org/resource/CHEMINF_000018>, |
77 | 81 | prov:Entity ; |
78 | | - dcterms:description "PubChem IUPAC name" ; |
79 | | - prov:value "Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine" ], |
| 82 | + dcterms:title "assigned SMILES" ; |
| 83 | + prov:value "CNCc1csc(n1)c1ccccc1" ], |
80 | 84 | [ a <http://semanticscience.org/resource/CHEMINF_000107>, |
81 | 85 | prov:Entity ; |
82 | | - 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" ] ; |
| 86 | + dcterms:description "PubChem IUPAC name" ; |
| 87 | + prov:value "Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine" ] ; |
88 | 88 | adms:identifier [ a adms:Identifier ; |
89 | 89 | skos:notation "https://pubchem.ncbi.nlm.nih.gov/compound/26248854" ] . |
90 | 90 |
|
91 | 91 | <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#CDCl3_13C_NMR> a <http://purl.obolibrary.org/obo/CHMO_0000595>, |
92 | 92 | prov:Activity ; |
93 | | - dcterms:relation [ a <http://nmrML.org/nmrCV#NMR:1400262>, |
| 93 | + dcterms:relation [ a <http://nmrML.org/nmrCV#NMR:1400037>, |
| 94 | + prov:Entity ; |
| 95 | + dcterms:title "Puls programme" ; |
| 96 | + prov:value "zgpg30" ], |
| 97 | + [ a <http://nmrML.org/nmrCV#NMR:1400262>, |
94 | 98 | qudt:Quantity ; |
95 | 99 | dcterms:title "sample temperature setting" ; |
96 | 100 | qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Temperature> ; |
|
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 ], |
| 134 | + dcterms:relation [ a <http://nmrML.org/nmrCV#NMR:1400037>, |
| 135 | + prov:Entity ; |
| 136 | + dcterms:title "Puls programme" ; |
| 137 | + prov:value "zgpg30" ], |
140 | 138 | [ a <http://nmrML.org/nmrCV#NMR:1400087>, |
141 | 139 | qudt:Quantity ; |
142 | 140 | dcterms:title "Number of scans" ; |
143 | 141 | qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Count> ; |
144 | 142 | qudt:unit <http://qudt.org/vocab/unit/NUM> ; |
145 | 143 | prov:value "1024.0"^^xsd:float ], |
146 | | - [ a <http://nmrML.org/nmrCV#NMR:1400037>, |
147 | | - prov:Entity ; |
148 | | - dcterms:title "Puls programme" ; |
149 | | - prov:value "zgpg30" ] ; |
| 144 | + [ a <http://nmrML.org/nmrCV#NMR:1400262>, |
| 145 | + qudt:Quantity ; |
| 146 | + dcterms:title "sample temperature setting" ; |
| 147 | + qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Temperature> ; |
| 148 | + qudt:unit <https://qudt.org/vocab/unit/K> ; |
| 149 | + prov:value "300.0"^^xsd:float ] ; |
150 | 150 | dcterms:title "DMSO_13C_NMR" ; |
151 | 151 | prov:used <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2> ; |
152 | 152 | prov:wasAssociatedWith <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR_AcquisitionNucleus>, |
|
0 commit comments