Science Advances

Supplementary Materials

This PDF file includes:

  • Table S1. Optimization of reaction conditions for dipeptide conjugate 1a and methyl acrylate 2a.
  • Table S2. Crystal data and structure refinement for 7a.
  • Table S3. Fractional atomic coordinates (×104) and equivalent isotropic displacement parameters (Å2 × 103) for compound 7a.
  • Table S4. Anisotropic displacement parameters (Å2 × 103) for compound 7a.
  • Table S5. Bond lengths for compound 7a.
  • Table S6. Bond angles for compound 7a.
  • Table S7. Hydrogen atom coordinates (Å × 104) and isotropic displacement parameters (Å2 × 103) for compound 7a.
  • Table S8. Crystal data and structure refinement for 7b.
  • Table S9. Fractional atomic coordinates (×104) and equivalent isotropic displacement parameters (Å2 × 103) for compound 7b.
  • Table S10. Anisotropic displacement parameters (Å2 × 103) for compound 7b.
  • Table S11. Bond lengths for compound 7b.
  • Table S12. Bond angles for 7b.
  • Table S13. Hydrogen atom coordinates (Å × 104) and isotropic displacement parameters (Å2 × 103) for compound 7b.
  • Table S14. Crystal data and structure refinement for 7i.
  • Table S15. Fractional atomic coordinates (×104) and equivalent isotropic displacement parameters (Å2 × 103) for compound 7i.
  • Table S16. Anisotropic displacement parameters (Å2 × 103) for compound 7i.
  • Table S17. Bond lengths for compound 7i.
  • Table S18. Bond angles for 7b.
  • Table S19. Hydrogen atom coordinates (Å × 104) and isotropic displacement parameters (Å2 × 103) for compound 7i.
  • Fig. S1. Determination of the configuration of exocyclic double bond in product 3aa by 1H NMR (400 MHz, CDCl3).
  • Fig. S2. Substrate 1a′ is unreactive under standard conditions.
  • Fig. S3. Investigation of possible epimerization during reactions of substrates 1l (Reaction A) and 1m (Reaction B).
  • Fig. S4. Determination of reaction yield of substrate 6a by 1H NMR.
  • Fig. S5. Determination of the configuration of exocyclic double bond in product 7a by 1H NMR (400 MHz, CDCl3).
  • Fig. S6. Determination of reaction yield of substrate 6b by 1H NMR.
  • Fig. S7. Peptide-directed Pd-catalyzed macrocyclization of substrate (6b) (Reaction A)and macrolactamization of substrate (6b′) by condensation (Reaction B).
  • Fig. S8. Determination of reaction yield of substrate 7g by 1H NMR.
  • Fig. S9. Determination of reaction yield of substrate 7h by 1H NMR.
  • Fig. S10. 1H NMR spectrum of macrocycles 7b at various concentrations.
  • Fig. S11. 1H NMR spectrum of macrocycles 7a at various concentrations.
  • Fig. S12. X-ray structure of compound 7a.
  • Fig. S13. X-ray structure of compound 7b.
  • Fig. S14. X-ray structure of compound 7i.

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