Home

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
1. [1]
  Zhuoming Liang , Ming Chen , Zhiwen Zheng , Kai Chen . Multidimensional Studies on Ketone-Enol Tautomerism of 1,3-Diketones By ¹H NMR. University Chemistry, 2024, 39(7): 361-367. doi: 10.3866/PKU.DXHX202311029
2. [2]
  Hao Wu , Zhen Liu , Dachang Bai . ¹H NMR Spectrum of Amide Compounds. University Chemistry, 2024, 39(3): 231-238. doi: 10.3866/PKU.DXHX202309020
3. [3]
  Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112
4. [4]
  Jinkang Jin , Yidian Sheng , Ping Lu , Zhan Lu . Introducing a Website for Learning Nuclear Magnetic Resonance (NMR) Spectrum Analysis. University Chemistry, 2024, 39(11): 388-396. doi: 10.12461/PKU.DXHX202403054
5. [5]
  Haiyang Jin , Yonghai Hui , Yongfei Zhang , Lijun Gao , Yun Wang . Application and Exploration of Nuclear Magnetic Resonance Spectrometer in Undergraduate Basic Laboratory Teaching. University Chemistry, 2025, 40(3): 245-250. doi: 10.12461/PKU.DXHX202406022
6. [6]
  Haolin Zhan , Qiyuan Fang , Jiawei Liu , Xiaoqi Shi , Xinyu Chen , Yuqing Huang , Zhong Chen . Noise Reduction of Nuclear Magnetic Resonance Spectroscopy Using Lightweight Deep Neural Network. Acta Physico-Chimica Sinica, 2025, 41(2): 2310045-0. doi: 10.3866/PKU.WHXB202310045
7. [7]
  Jianquan Liu , Xiangshan Wang . Teaching Design and Practice of Naming Rules for Circular Isomer Configuration under the Guidance of Information Literacy. University Chemistry, 2025, 40(7): 352-358. doi: 10.12461/PKU.DXHX202409082
8. [8]
  Xiqing Liang , Tian Zhao , Jiawei Li , Haohui Tan , Hai Chen , Liyan Zeng . Pentaerythritol’s Journey of Making Friends. University Chemistry, 2025, 40(10): 175-185. doi: 10.12461/PKU.DXHX202412009
9. [9]
  Ruiying WANG , Hui WANG , Fenglan CHAI , Zhinan ZUO , Benlai WU . Three-dimensional homochiral Eu(Ⅲ) coordination polymer and its amino acid configuration recognition. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 877-884. doi: 10.11862/CJIC.20250052
10. [10]
  Jianqiang Zheng , Yongbin Huang , Wencan Ming , Yingju Liu . Intelligent Reaction Optimization: Synthesis of Acetylsalicylic Acid Driven by Deep Learning and Optimization Algorithms. University Chemistry, 2025, 40(9): 87-98. doi: 10.12461/PKU.DXHX202411062
11. [11]
  Yiling Wu , Peiyao Jin , Shenyue Tian , Ji Zhang . The Star of Sugar Substitutes: An Interview of Erythritol. University Chemistry, 2024, 39(9): 22-27. doi: 10.12461/PKU.DXHX202404034
12. [12]
  Zehua Zhang , Haitao Yu , Yanyu Qi . Design Strategy for Thermally Activated Delayed Fluorescence Materials with Multiple Resonance Effect. Acta Physico-Chimica Sinica, 2025, 41(1): 100006-0. doi: 10.3866/PKU.WHXB202309042
13. [13]
  Yajin Li , Huimin Liu , Lan Ma , Jiaxiong Liu , Dehua He . Photothermal Synthesis of Glycerol Carbonate via Glycerol Carbonylation with CO₂ over Au/Co₃O₄-ZnO Catalyst. Acta Physico-Chimica Sinica, 2024, 40(9): 2308005-0. doi: 10.3866/PKU.WHXB202308005
14. [14]
  Aili Feng , Xin Lu , Peng Liu , Dongju Zhang . Computational Chemistry Study of Acid-Catalyzed Esterification Reactions between Carboxylic Acids and Alcohols. University Chemistry, 2025, 40(3): 92-99. doi: 10.12461/PKU.DXHX202405072
15. [15]
  Qian Peng , Pengfei Yao , Zicong Wang , Xiufang Xu , Hongwei Sun . Promote the Training of Top Talents by Optimizing the Theoretical Computational Chemistry Curriculum System. University Chemistry, 2025, 40(5): 261-267. doi: 10.12461/PKU.DXHX202408012
16. [16]
  Feixue Gao , Lu Zhao , Xiangjian Shen , Junlin Yang , Yongjun Chen . Optimizing the Funding Allocation in Physical Chemistry, Improving the Grant Effectiveness of Science Foundation. Acta Physico-Chimica Sinica, 2024, 40(3): 2309009-0. doi: 10.3866/PKU.WHXB202309009
17. [17]
  Yue-Zhou Zhu , Kun Wang , Shi-Sheng Zheng , Hong-Jia Wang , Jin-Chao Dong , Jian-Feng Li . Application and Development of Electrochemical Spectroscopy Methods. Acta Physico-Chimica Sinica, 2024, 40(3): 2304040-0. doi: 10.3866/PKU.WHXB202304040
18. [18]
  Zhanggui DUAN , Yi PEI , Shanshan ZHENG , Zhaoyang WANG , Yongguang WANG , Junjie WANG , Yang HU , Chunxin LÜ , Wei ZHONG . Preparation of UiO-66-NH₂ supported copper catalyst and its catalytic activity on alcohol oxidation. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 496-506. doi: 10.11862/CJIC.20230317
19. [19]
  Lisen Sun , Yongmei Hao , Zhen Huang , Yongmei Liu . Experimental Teaching Design for Viscosity Measurement Serves the Optimization of Operating Conditions for Kitchen Waste Treatment Equipment. University Chemistry, 2024, 39(2): 52-56. doi: 10.3866/PKU.DXHX202307063
20. [20]
  Xinhao Yan , Guoliang Hu , Ruixi Chen , Hongyu Liu , Qizhi Yao , Jiao Li , Lingling Li . Polyethylene Glycol-Ammonium Sulfate-Nitroso R Salt System for the Separation of Cobalt (II). University Chemistry, 2024, 39(6): 287-294. doi: 10.3866/PKU.DXHX202310073

Get Citation

PDF

XML

Metrics

PDF Downloads(2593)
Abstract views(3521)
HTML views(50)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

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

Metrics

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