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Citation: Xu Xuan, Xu Zhi-Guang, Luo Yi-Fan. Ab Inito Study on δ ¹HNMR and δ ¹³CNMR of Taxol and It′s Molecular Geometry[J]. Acta Physico-Chimica Sinica, ;2002, 18(05): 420-425. doi: 10.3866/PKU.WHXB20020508 shu

Ab Inito Study on δ ¹HNMR and δ ¹³CNMR of Taxol and It′s Molecular Geometry

1.
Department of Chemistry,South China Normal University,Guangzhou　510631;Department of Natural Drug,Sun Yatsen University of Medical Sciences,Guangzhou　510089

Received Date: 12 October 2001
Available Online: 15 May 2002

The geometrical conformation of taxol has been optimized by MM3,PM3 and HF/STO3G method,respectively.An ab initio GIAO method at HF/631G level has been used to predict theoretically 1HNMR and 13CNMR chemical shifts for the conformations by three geometry optimization methods.The results show that the calculated δ 1HNMR and δ 13CNMR for the geometrical conformation optimized by HF/STO3G are the most accurate in comparison with experimentally observed data.It is inferred that,therefore,the geometrical conformation optimized by HF/STO3G must probably be approximate to the real one of taxol in d6DMSOD2O70％. From the geometrical conformation of taxol optimized by HF/STO3G,the distances between 4OAc and 3′H,4OAc and 3′Ph,4OAc and 2OCOPh are found to be 0.266 3 nm,0.310 4 nm and 0.370 7 nm,respectively.These distances are within the effective acting distances producing nuclear overhauser effect (NOE),which theoretically supports Williams′ view that there is a NOE effect in taxol molecule,and Velde′s view that there is a hydrophobic cluster formed by 4OAc,3′Ph and 2OCOPh in taxol molecule.
- Taxol;NMR;GIAO(Gaugeindependant atomic orbital);Ab initio;　 Geometry optimization
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沈阳化工大学材料科学与工程学院沈阳 110142

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Ab Inito Study on δ 1HNMR and δ 13CNMR of Taxol and It′s Molecular Geometry

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通讯作者: 陈斌, bchen63@163.com

Ab Inito Study on δ ¹HNMR and δ ¹³CNMR of Taxol and It′s Molecular Geometry