(1S,4R,5R)-1-Isopropyl-4-Methylbicyclo[3.1.0]Hexan-3-One (1S,4R,5R)-1-异丙基-4-甲基双环[3.1.0]己-3-酮

CAS 546-80-5 MFCD00001313

化学结构图

546-80-5
SMILES: CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2

化学属性

Mol. FormulaC10 H16 O
Mol. Weight152.23
Refractive indexn20/D 1.450
Density0.914 g/mL at 20 °C(lit.)

别名和识别编码

Chemical Name(1S,4R,5R)-1-Isopropyl-4-Methylbicyclo[3.1.0]Hexan-3-One
Synonym (-)-3-Isothujone (-)-Alpha-thujone (-)-Thujone (-)-alpha-Thujone (-)-alpha-Thujone (1S,4R)-1-异丙基-4-甲基双环[3.1.0]己-3-酮 (-)-α-Thujone (-)-α-侧柏酮 (1S,4R)-1-异丙基-4-甲基双环[3.1.0]己-3-酮 1-isopropyl-4-methylbicyclo(3.1.0)hexan-3-one 1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one 3-Thujanone, (-)- 3-Thujanone, (1S,4R,5R)-(-)- Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl) Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)- Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1a,4a,5a)]- Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1α,4α,5α)]- Isothujone, (-)- Tanaceton,Absinthon alpha-Thujone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {}
CAS Number546-80-5
PubChem Substance ID261491
EC Number208-912-2
Beilstein Registry Number4660369
MDL NumberMFCD00001313
Chemical Name Translation(1S,4R,5R)-1-异丙基-4-甲基双环[3.1.0]己-3-酮
Wiswesser Line NotationL35 EVTJ AY1&1 D1
InChIInChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
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分类

  • Antagonists, Artemisia vulgaris, Asymmetric Synthesis, Bioactive Small Molecules, Cell Biology, Cell Signaling and Neuroscience, Chemical Synthesis, Chiral Building Blocks, GABA and Glycine Receptor Modulators, GABAergics, Ion Channels, Ketones,

相关文献及参考

  • [2]. Pudełek M, et al. Therapeutic potential of monoterpene α-thujone, the main compound of Thuja occidentalis L. essential oil, against malignant glioblastoma multiforme cells in vitro. Fitoterapia. 2019 Apr;134:172-181.
  • [3]. Höld KM, et al. Alpha-thujone (the active component of absinthe): gamma-aminobutyric acid type A receptor modulation and metabolic detoxification. Proc Natl Acad Sci U S A. 2000 Apr 11;97(8):3826-31.
  • 1. J.P. Kutney et al. Helv. Chim. Acta 77 , 1707, (1994)
  • 2. J.P. Kutney, Y.H. Chen Can. J. Chem. 72 , 1570, (1994)
  • 3. Can. J. Chem. 74 , 666, (1996)
  • Merck 14 ,9392
  • Short: II/27B Title: Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes Author: Kumar, M.; Gupta, R. Editor: Gupta, Radha Raman Source: Landolt-Börnstein, New Series Volume: II/27B Year: 2008 Keyword: diamagnetic susceptibility; organic compounds ISBN: 978-3-540-44359-9 (print) ISBN: 978-3-540-45860-9 (onlin

安全信息

GHS Symbol
WGK Germany3
Hazard Codes Xn
Hazard statements
  • H302 Harmful if swallowed 吞食有害
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSXO9625000
Signal word Warning
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 2157 ug/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
REFERENCE :
   JAPMA8 Journal of the American Pharmaceutical Association, Scientific
   Edition.  (Washington, DC) V.29-49, 1940-60.  For publisher information, see
   JPMSAE.  Volume(issue)/page/year: 29,2,1940

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 500 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FRXXBL French Demande Patent Document.  (U.S. Patent and Trademark Office,
   Foreign Patents, Washington, DC 20231)  Volume(issue)/page/year: #2448856

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 31 ug/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
REFERENCE :
   JAPMA8 Journal of the American Pharmaceutical Association, Scientific
   Edition.  (Washington, DC) V.29-49, 1940-60.  For publisher information, see
   JPMSAE.  Volume(issue)/page/year: 29,2,1940

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 362 ug/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
REFERENCE :
   JAPMA8 Journal of the American Pharmaceutical Association, Scientific
   Edition.  (Washington, DC) V.29-49, 1940-60.  For publisher information, see
   JPMSAE.  Volume(issue)/page/year: 29,2,1940

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSUR

Storage condition +4°C

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Ketones - Carbonyl Compounds
  6. C10 - Ketones
  1. Life Science 生命科学
  2. Cell Biology 细胞生物学
  3. Cell Signaling and Neuroscience - Cell Biology
  4. Neuroscience - Cell Signaling and Neuroscience
  5. Neurotransmission - Neuroscience
  6. Neurotransmitters - Neurotransmission
  7. GABAergics - Neurotransmitters
  8. Antagonists - GABAergics
  1. Life Science 生命科学
  2. Cell Biology 细胞生物学
  3. Cell Signaling and Neuroscience - Cell Biology
  4. Ion Channels - Cell Signaling and Neuroscience
  5. Ligand-Gated Ion Channels - Ion Channels
  6. GABA and Glycine Receptor Modulators - Ligand-Gated Ion Channels
  1. Medical Research Areas
  2. Metabolism
  3. Reactive Oxygen Species  (活性氧)

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