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product_1":{"type":"NMR_1H","data":{"peaks":{"string_value":"1H NMR (400 MHz, CDCl3): δ 10.01 (s, 1H), 8.10 (s, 1H), 7.88 (s, 1H), 7.79 (s, 1H), 2.43 (s, 3H), 1.36 (s, 12H). 13C NMR (100 MHz, CDCl3): δ 192.9, 141.7, 138.4, 136.1, 134.9, 131.7, 84.4, 25.0, 21.2. 11B NMR (128 MHz, CDCl3): δ 32.4."}}}}}],"provenance":{"doi":"10.1021/jacs.5b11683"}}},"entities":[{"slug":"ord-compound-3f534f69d1804c900d67","name":"C8H8O · ORD OVWYEQOVUDKZNU-UHFFFAOYSA-N","smiles":"Cc1cccc(C=O)c1","inchi":"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3","formula":"C8H8O"},{"slug":"ord-compound-3562890ef6a621529780","name":"C14H19BO3 · ORD CGHQBKWBUKSEBB-UHFFFAOYSA-N","smiles":"Cc1cc(C=O)cc(B2OC(C)(C)C(C)(C)O2)c1","inchi":"InChI=1S/C14H19BO3/c1-10-6-11(9-16)8-12(7-10)15-17-13(2,3)14(4,5)18-15/h6-9H,1-5H3","formula":"C14H19BO3"}],"dataset":{"dataset_id":"ord_dataset-99c23cf435dc42f1af884053bc8b11c7","name":"Borylation dataset from Roche","description":"Borylation reactions which were extracted from the 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Experimental record data adapted under CC BY-SA 4.0; https://creativecommons.org/licenses/by-sa/4.0/"},"license":"CC-BY-SA-4.0","license_url":"https://creativecommons.org/licenses/by-sa/4.0/","attribution":"Open Reaction Database contributors and the cited original publications","changes":["Bounded selection across datasets and publications","Deduplicated exact transformations across conditions","Canonicalized molecular structures using RDKit; calculated identifiers, formulae and molecular weights","Explicitly incomplete directed branches for all recorded reactants and positively measured products","Removed submitter account and contact fields from provenance; retained scientific input and outcome fields"]}