Among all carbons, δC of the flag C5 (green line in Figure ) exhibits the most significant shift when the chair transforming to the boat, from more shielding (smaller δC) than the C6 and C7 pair in the chair configuration to more deshielding (larger δC) in the C6 and C7 pair in the boat configuration. This shift reflects a substantial change in the local chemical environment of this flag carbon, which is centrally positioned in the molecular structure. In the boat configuration, on the other hand, the interaction between flag C5 and tip C10 becomes more pronounced due to the molecular steric folding that brings these atoms into closer proximity. As a result, C5 experiences increased deshielding, leading to an increase in its δC in the boat isomer. This indicates that the unique spatial interaction between the flag carbon (C5) and the boat tip (C10) in the boat isomer plays a critical role in altering the electronic environment of C5, but has a limited effect on other carbons. It contrasts with the relatively small shifts observed for the other carbons, which remain less affected by the chair-to-boat transition.