Spectroscopic simulation of 13C nuclear magnetic resonance of diterpenoids of isodon species

仝建波 张生万 马云霞 李改仙

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Spectroscopic simulation of 13C nuclear magnetic resonance of diterpenoids of isodon species

更新时间：2025-12-10

- Spectroscopic simulation of 13C nuclear magnetic resonance of diterpenoids of isodon species
- CIESC Journal Issue 4, (2007)
- 作者机构：
  
  1. 山西大学化学化工学院
  2. 山西大学生命科学与技术学院
  3. 晋中学院化学化工系
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：05 April 2007，
  
  Published：05 April 2007
- 稿件说明：
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仝建波张生万马云霞李改仙. Spectroscopic simulation of 13C nuclear magnetic resonance of diterpenoids of isodon species[J]. CIESC Journal, 2007, (4).
DOI：

仝建波张生万马云霞李改仙. Spectroscopic simulation of 13C nuclear magnetic resonance of diterpenoids of isodon species[J]. CIESC Journal, 2007, (4). DOI：

摘要

将原子电性作用矢量(AEIV)和原子杂化状态指数(AHSI)应用于香茶菜属植物二萜化合物核磁共振碳谱(13C NMR)模拟。分别利用多元线性回归(MLR)和人工神经网络(CNN)建立定量结构波谱相关(QSSR)模型，同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验。建模计算值、留一法(LOO)交互校验(CV)预测值和外部样本预测值的复相关系数分别为Rcum=0.9724

QLOO=0.9723

Qext=0.9738(MLR)； Rcum=0.9957，Qext=0.9956(CNN)。结果表明：AEIV，AHSI与13C NMR谱化学位移显著相关，且CNN所建模型明显优于MLR。

Abstract

Atomic electronegativity interaction vector (AEIV) and atomic hybridization state index (AHSI) were used for establishing the quantitative structure-spectroscopy relationship (QSSR) model of 13C NMR chemical shifts of isodon diterpenoid compounds. Multiple linear regression (MLR) and computational neural network (CNN) were used to create the models

and the estimation stability and generalization ability of the models were strictly analyzed by both internal and external validations. The established MLR and CNN models were correlated with experimental values and the correlation coefficients of model estimation

leave-one-out (LOO) cross-validation (CV)

and predicted values of external samples were R cum=0. 9724

R CV=0. 9723

Q ext=0. 9738(MLR); R cum=0. 9957

Q ext=0. 9956(CNN)

respectively. The results indicated that CNN gave significantly better prediction of 13C NMR chemical shifts for isodon diterpenoids than MLR. Satisfactory results showed that AEIV and AHSI were obviously good for modeling 13C NMR chemical shifts of isodon diterpenoid compounds.

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