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天芥菜碱 | 303-33-3

天芥菜碱结构式图片|303-33-3结构式图片
天芥菜碱
heliotrine
303-33-3
C16H27NO5
313.38928
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:天芥菜碱结构式
906426
天芥菜碱价格
名称和标识符
InChIKey LMFKRLGHEKVMNT-UHFFFAOYSA-N
Inchi InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3
SMILES COC(C(C(OCC1=CCN2CCC(O)C12)=O)(O)C(C)C)C
别名信息
- 中文别名 -
  • 天芥菜碱
  • 7S-天芥菜碱
  • 双稠吡咯啶
- 英文别名 -
  • heliotrine
  • Butanoic acid,2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-,[(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl e
  • (2S)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutyric acid [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester
  • (2S,3R)-2-Hydroxy-2-isopropyl-3-methoxy-buttersaeure-((7aR)-7c-hydroxy-(7ar)-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethylester)
  • (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid-((7aR)-7c-hydroxy-(7ar)-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl ester)
  • 7S-Heliotrine
  • Heliotrin
  • 9-Heliotrylheliotridine
  • BUTANOIC ACID, 2-HYDROXY-2-(1-METHOXYETHYL)-3-METHYL-, (2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1S-(1.ALPHA.,7(R*(S*)),7A.ALPHA.))-
  • (2S)-2-Hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic Acid [(1S,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl Ester
  • DTXSID3075381
  • HELIOTRINE
  • HELIOTRINE, (+)-
  • Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1 alpha,7(2R*,3S*),7a alpha))-
  • CHEMBL2165593
  • MFCD00213991
  • J-017913
  • 303-33-3
  • 1ST14163
  • Q27106845
  • CS-0090611
  • UNII-ZYB88Y4FUZ
  • [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
  • [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
  • Butanoic acid, 2-hydroxy-2-((1R)-1-methoxyethyl)-3-methyl-, ((1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2S)-
  • AI351769
  • Heliotron
  • Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-
  • ((1S,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxybutanoate
  • AI3-51769
  • AKOS030495261
  • HY-126128
  • AI3 51769
  • ZYB88Y4FUZ
  • Heliotrine 100 microg/mL in Water
  • CHEBI:5643
  • BRN 0292841
  • CCRIS 9196
  • (+)-Heliotrine
  • LMFKRLGHEKVMNT-UJDVCPFMSA-N
  • Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1?,7[R*(S*)],7a?]]-
  • Heliotrine (6CI,8CI)
  • (+)-Heliotrine
  • 7S-Heliotrine
  • NS00098506
  • [1S-[1alpha,7[R*(S*)],7aalpha]]-2-Hydroxy-2-(1-methoxyethyl)-3-methylbutanoic Acid (2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl Ester
  • Heliotrine
物化性质
实验特性
LogP 0.26470
PSA 79.23000
折射率 1.4909 (estimate)
沸点 453.19°C (rough estimate)
熔点 125-126 ºC
蒸气压 0.0±2.5 mmHg at 25°C
闪点 226.4±28.7 °C
溶解度 略溶 (16 g/L) (25 ºC),
颜色与性状 Powder
密度 1.19±0.1 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量 313.18900
氢键供体数量 2
氢键受体数量 6
可旋转化学键数量 7
同位素质量 313.189
重原子数量 22
复杂度 450
同位素原子数量 0
确定原子立构中心数量 4
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 0.1
拓扑分子极性表面积 79.2A^2
相关文献
专业数据库参考
PubChemId 906426
化合物详情(旧版)

SMILES

COC(C)C(C(C)C)(O)C(=O)OCC1C2N(CCC2O)CC=1

天芥菜碱的质谱图

天芥菜碱/303-33-3的质谱图

扩展阅读
天芥菜碱 http://www.biopurify.cn/p-2807.html
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