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7-[(1-Adamantyl)oxomethyl]-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol

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7-[(1-Adamantyl)oxomethyl]-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
SpectraBase Compound ID 16y7bOlQmBS
InChI InChI=1S/C31H30O2/c32-30(31-15-18-11-19(16-31)13-20(12-18)17-31)33-27-6-2-5-24-25-10-9-22-4-1-3-21-7-8-23(14-26(24)27)29(25)28(21)22/h1,3-4,7-10,14,18-20,27H,2,5-6,11-13,15-17H2
InChIKey LRPWFWKQBTUWMC-UHFFFAOYSA-N
Mol Weight 434.58 g/mol
Molecular Formula C31H30O2
Exact Mass 434.22458 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1lzkZs8zzdu
Name 7-[(1-Adamantyl)oxomethyl]-7,8,9,10-tetrahydrobenzo[A]pyren-7-ol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 434.224580204 u
Formula C31H30O2
InChI InChI=1S/C31H30O2/c32-30(31-15-18-11-19(16-31)13-20(12-18)17-31)33-27-6-2-5-24-25-10-9-22-4-1-3-21-7-8-23(14-26(24)27)29(25)28(21)22/h1,3-4,7-10,14,18-20,27H,2,5-6,11-13,15-17H2
InChIKey LRPWFWKQBTUWMC-UHFFFAOYSA-N
Molecular Weight 434.579 g/mol
SMILES C12(C(OC3C=4C(=C5C=CC=6C7=C5C(C4)=CC=C7C=CC6)CCC3)=O)CC3CC(C1)CC(C2)C3