1-Methylpyridinium-3-carboxylate 葫芦巴碱
CAS 535-83-1 MFCD00054262
化学结构图
SMILES: C[n+]1cccc(C(=O)[O-])c1
化学属性
| Mol. Formula | C7 H7 N O2 |
|---|---|
| Mol. Weight | 137.14 |
| Melting Point | >183ºC (dec.) |
| Boiling Point | |
| Flash Point | - |
别名和识别编码
| Chemical Name | 1-Methylpyridinium-3-carboxylate |
|---|---|
| Synonym | 1-Methylpyridinio-3-carboxylate Caffearine N'-Methylnicotinic acid Trigonelline {} {} {} {} {} {} {} {} {} {} {PubChem} trigonelline tosylate {} {} {} {} {} {} {} {} {} {} {} {PubChem} trigonelline ion {} {} {} {} {} {} {} {} {} {} {} {} {PubChem} trigonelline iodide {} {} {} {} {} {} {} {} {} {} {} {} {} {PubChem} trigonelline chloride {} {} {} {} {} {} {} {} {} {} {} {} {} {} {PubChem} trigonelline {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { |
| EC Number | 208-620-5 |
| CAS Number | 535-83-1 |
| Beilstein Registry Number | 3905114 |
| Chemical Name Translation | 葫芦巴碱 |
| Wiswesser Line Notation | T6KJ A1 CVQ &Q |
| LabNetwork Molecule ID | LN01108856 |
| PubChem Substance ID | 5570 |
| InChI | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 |
| MDL Number | - |
| Canonical SMILES | C[n+]1cccc(c1)C(=O)[O-] |
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分类
- {uni_hamburg} no charge; nitrogen heterocycle; 6RingOnly; 6ring; carboxylate; 1fragment
相关文献及参考
- [2]. Joanna Folwarczna, et al. Effects of Trigonelline, an Alkaloid Present in Coffee, on Diabetes-Induced Disorders in the Rat Skeletal System. Nutrients. 2016 Mar; 8(3): 133.
- [3]. A Arlt, et al. Inhibition of the Nrf2 transcription factor by the alkaloid trigonelline renders pancreatic cancer cells more susceptible to apoptosis through decreased proteasomal gene expression and proteasome activity. Oncogene. 2013 Oct;32(40):4825-35.
- Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06/15
- Short: III/35C3 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts and Coupling Constants for Hydrogen-1, Part 3: Natural Compounds Author: Gupta, R.R.; Dobhal, M.P. Editor: Gupta, R.R.; Lechner, M.D. Source: Landol
安全信息
GHS Symbol
- S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
- P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛，皮肤或衣服。
- P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
- P264+P265
- P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
- P302+P352
- P305+P351+P338
- P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
- P332+P313
- P332+P317
- P337+P313
- P337+P317
- P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
- P362+P364
TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 5 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 210,27,1974
TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 5 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 62,19,1946
TYPE OF TEST : Mutation in microorganisms TEST SYSTEM : Bacteria - Salmonella typhimurium DOSE/DURATION : 1 mmol/plate REFERENCE : MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 391,171,1997
- H315 Causes skin irritation 会刺激皮肤
- H319 Causes serious eye irritation 严重刺激眼睛
