(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
SMILES: CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2
化学属性
| Mol. Formula | C10 H16 O |
|---|---|
| Mol. Weight | 152.23 |
| Refractive index | n20/D 1.450 |
| Density | 0.914 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 Number | 546-80-5 |
| PubChem Substance ID | 261491 |
| EC Number | 208-912-2 |
| Beilstein Registry Number | 4660369 |
| MDL Number | MFCD00001313 |
| Chemical Name Translation | (1S,4R,5R)-1-异丙基-4-甲基双环[3.1.0]己-3-酮 |
| Wiswesser Line Notation | L35 EVTJ AY1&1 D1 |
| InChI | InChI=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 |
| Canonical SMILES | CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 |
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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
- H302 Harmful if swallowed 吞食有害
- 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
