nmrshiftdb2http://www.nmrshiftdb.orgnmrshiftdb2 is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance datanmrshiftdb.orgnmrshiftdb2-admin@uni-koeln.demolecule/80042081C15H25FeNaO2P/(1-26)(2-26)(3-26)(4-27)(5-28)(6-29)(7-30)(8-31)(9-32)(10-33)(11-34)(12-34)(13-35)(14-35)(15-37)(16-38)(17-38)(18-39)(19-39)(20-39)(21-40)(22-40)(23-40)(24-42)(25-44)(26-37)(27-28)(27-30)(28-31)(29-32)(29-33)(30-34)(31-34)(32-35)(33-36)(35-36)(36-37)(37-38)(38-44)(39-45)(40-45)(41-44)(42-44) (TUCAN), [H].[H]=[CH](C([CH](=[H])'[H])C1'2=[CH]'3[CH]'4=[CH]'5C1[Fe]6'7'8'94532'[CH]%10=[CH]9[CH]8=[CH]7C%106)P(=O)O[Na] (SMILES)2025-11-05T19:50:58+01:00bulkloadtruetruetruetruetruetruetruetruetruetruetruetruetruetruetruetruetruetruetruenmrshiftdb2 80042081298Unreportedmolecule/80042051InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11) (INChI), RYYIULNRIVUMTQ-UHFFFAOYSA-N (InChI Key), InChI=1/C5ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3 (InChI with fixed H layer), Clc1nc(nc2nc[nH]c12)N (SMILES)2025-08-13T18:18:14+01:00bulkloadtruetruetruetruetruetruetruetruetruetruetruenmrshiftdb2 80042051298500298500molecule/80042050InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3 (INChI), MAFQLJCYFMKEJJ-UHFFFAOYSA-N (InChI Key), InChI=1/C6NO2/c1-2-9-6(8)4-3-5-7 (InChI with fixed H layer), O=C(OCC)CCCN (SMILES)2025-08-13T18:18:11+01:00bulkloadtruetruetruetruetruetruetruetruetruenmrshiftdb2 80042050298500298500molecule/80042049InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 (INChI), CCEFMUBVSUDRLG-UHFFFAOYSA-N (InChI Key), InChI=1/C10O/c1-7(2)8-4-5-10(3)9(6-8)11-10 (InChI with fixed H layer), O1C2CC(C(=C)C)CCC12C (SMILES)2025-08-13T18:18:05+01:00bulkloadtruetruetruetruetruetruetruetruetruetruetruenmrshiftdb2 80042049298500298500