Coralyne is an important alkaloid due to its anti-cancer and other medicinal properties. It targets DNA in cells and acts as human topoisomerase-I poison, telomerase inhibitor and nucleic acid intercalator. It has high tendency to undergo self-association, which is a matter of concern for therapeutic applications. The understanding of its interaction with DNA requires precise knowledge of chemical shifts in Nuclear Magnetic Resonance (NMR) spectra besides self-association. The present study is the first report of a complete assignment of all ¹H/¹³C resonances in NMR spectra of coralyne in DMSO-d₆ using one dimensional ¹H/¹³C and two dimensional NMR experiments. The chemical shift of all proton and several ¹³C resonances have also been obtained in D₂O and ethanol-d₆. The same has been calculated using Density Functional Theory (DFT). NMR spectra of coralyne show upfield shift of 0.6–1.2 ppm in aromatic ring protons suggesting stacking interactions. Apart from 11 intra molecular NOE cross peaks in 2D ¹H–¹H ROESY spectra, 3 short distance NOE correlations, H6–10OCH₃, H5–10OCH₃ and H12–16CH₃, give direct independent evidence of the formation of a stacked dimer. The absorbance, fluorescence, circular dichroism and fluorescence lifetime experiments conducted in the present investigations corroborate results obtained by NMR.

由于其抗癌和其他药用特性，珊瑚碱是重要的生物碱。它靶向细胞中的DNA，并充当人类拓扑异构酶-I毒物，端粒酶抑制剂和核酸嵌入剂。它具有高度的自我缔合倾向，这是治疗应用中需要关注的一个问题。要了解其与DNA的相互作用，除了需要自缔合以外，还需要准确了解核磁共振（NMR）光谱中的化学位移。本研究是使用一维¹ H / ¹³ C和二维NMR实验对DMSO-d ₆中珊瑚碱的NMR光谱中所有¹ H / ¹³ C共振进行完全分配的第一份报告。所有质子和几个的化学位移在D ₂ O和乙醇-d _6中也获得了¹³ C共振。使用密度泛函理论（DFT）已计算出相同的结果。珊瑚的NMR光谱显示，芳环质子在0.6–1.2 ppm处发生高场偏移，表明堆积相互作用。除了2D ¹ H– ¹ H ROESY光谱中的11个分子内NOE交叉峰外，还有3个短距离NOE相关性，即H6–10OCH ₃，H5–10OCH ₃和H12–16CH ₃，直接提供了堆叠二聚体形成的独立证据。 。在本研究中进行的吸光度，荧光，圆二色性和荧光寿命实验证实了通过NMR获得的结果。