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2'-nor-Oxyacanthyne

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2'-nor-Oxyacanthyne
SpectraBase Compound ID AyZ0pEsK2zD
InChI InChI=1S/C36H38N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1
InChIKey FLCMAUUZBGVBJQ-IZLXSDGUSA-N
Mol Weight 594.7 g/mol
Molecular Formula C36H38N2O6
Exact Mass 594.272987 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7OITfT1qvO0
Name 2'-nor-Oxyacanthyne
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 594.272986946 u
Formula C36H38N2O6
InChI InChI=1S/C36H38N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1
InChIKey FLCMAUUZBGVBJQ-IZLXSDGUSA-N
Molecular Weight 594.708 g/mol
SMILES C=12C=3[C@](NCCC3C=C(C1OC)OC)(CC1=CC=C(OC3=CC(C[C@]4(C=5C=C(O2)C(=CC5CCN4C)OC)[H])=CC=C3O)C=C1)[H]