Determination of the three-dimensional structure of anemoside A3 in solution by NMR and molecular simulation

Qian Li; Yan Hong Shi; Yong Guang Gao; Wen Cai Ye; Xin Sheng Yao

Determination of the three-dimensional structure of anemoside A₃ in solution by NMR and molecular simulation

Qian Li, Yan Hong Shi, Yong Guang Gao, Wen Cai Ye, Xin Sheng Yao

Research output: Contribution to journal › Article › peer-review

Abstract

Aim: To determine the 3D structure of anemoside A₃ (3β,23-dihydroxyl-lup-20(29)-en-28-oic acid-3-O-α-L-rhanmopyranosyl(1→2) -α-L-arabinopyranoside) in the solution. Methods: A series of 1D and 2D NMR spectra of anemoside A₃ we re recorded. Program Hyperchem 7.0 was used for constrained molecular simulation with constraints derived from NMR data. Results: All the proton and carbon signals were assigned. The calculation yielded a group of well-defined global minimum solution conformations. Conclusion: The results could be used for the study of structure-activity relationships of triterpenoid glycosides.

Original language	English (US)
Pages (from-to)	123-126
Number of pages	4
Journal	Journal of China Pharmaceutical University
Volume	37
Issue number	2
State	Published - Apr 1 2006
Externally published	Yes

Keywords

Anemoside A
Molecular simulation
NMR
Three-dimensional structure
Triterpenoid glycoside

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title = "Determination of the three-dimensional structure of anemoside A3 in solution by NMR and molecular simulation",

abstract = "Aim: To determine the 3D structure of anemoside A3 (3β,23-dihydroxyl-lup-20(29)-en-28-oic acid-3-O-α-L-rhanmopyranosyl(1→2) -α-L-arabinopyranoside) in the solution. Methods: A series of 1D and 2D NMR spectra of anemoside A3 we re recorded. Program Hyperchem 7.0 was used for constrained molecular simulation with constraints derived from NMR data. Results: All the proton and carbon signals were assigned. The calculation yielded a group of well-defined global minimum solution conformations. Conclusion: The results could be used for the study of structure-activity relationships of triterpenoid glycosides.",

keywords = "Anemoside A, Molecular simulation, NMR, Three-dimensional structure, Triterpenoid glycoside",

author = "Qian Li and Shi, {Yan Hong} and Gao, {Yong Guang} and Ye, {Wen Cai} and Yao, {Xin Sheng}",

year = "2006",

month = apr,

day = "1",

language = "English (US)",

volume = "37",

pages = "123--126",

journal = "Journal of China Pharmaceutical University",

issn = "1000-5048",

publisher = "China Pharmaceutical University",

number = "2",

}

TY - JOUR

T1 - Determination of the three-dimensional structure of anemoside A3 in solution by NMR and molecular simulation

AU - Li, Qian

AU - Shi, Yan Hong

AU - Gao, Yong Guang

AU - Ye, Wen Cai

AU - Yao, Xin Sheng

PY - 2006/4/1

Y1 - 2006/4/1

N2 - Aim: To determine the 3D structure of anemoside A3 (3β,23-dihydroxyl-lup-20(29)-en-28-oic acid-3-O-α-L-rhanmopyranosyl(1→2) -α-L-arabinopyranoside) in the solution. Methods: A series of 1D and 2D NMR spectra of anemoside A3 we re recorded. Program Hyperchem 7.0 was used for constrained molecular simulation with constraints derived from NMR data. Results: All the proton and carbon signals were assigned. The calculation yielded a group of well-defined global minimum solution conformations. Conclusion: The results could be used for the study of structure-activity relationships of triterpenoid glycosides.

AB - Aim: To determine the 3D structure of anemoside A3 (3β,23-dihydroxyl-lup-20(29)-en-28-oic acid-3-O-α-L-rhanmopyranosyl(1→2) -α-L-arabinopyranoside) in the solution. Methods: A series of 1D and 2D NMR spectra of anemoside A3 we re recorded. Program Hyperchem 7.0 was used for constrained molecular simulation with constraints derived from NMR data. Results: All the proton and carbon signals were assigned. The calculation yielded a group of well-defined global minimum solution conformations. Conclusion: The results could be used for the study of structure-activity relationships of triterpenoid glycosides.

KW - Anemoside A

KW - Molecular simulation

KW - NMR

KW - Three-dimensional structure

KW - Triterpenoid glycoside

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M3 - Article

AN - SCOPUS:33646125170

SN - 1000-5048

VL - 37

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EP - 126

JO - Journal of China Pharmaceutical University

JF - Journal of China Pharmaceutical University

IS - 2

ER -

Determination of the three-dimensional structure of anemoside A₃ in solution by NMR and molecular simulation

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