(4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

• ChemBase编号: 155794
• 分子式: C15H22O5
• 平均质量: 282.33218
• 单一同位素质量: 282.1467238
• SMILES: C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@]42[C@H]1CCC(O3)(OO4)C)C
• Canonical SMILES: O=C1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
• InChIKey: BLUAFEHZUWYNDE-DCJAHCNHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-one
• IUPAC传统名: (4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-one
• 别名: Arteannuin; Qinghaosu; Artemisinin

登记号

• CAS号: 63968-64-9
• MDL号: MFCD00081057
• PubChem SID: 162249932; 24862236
• PubChem CID: 452191

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.114058
• LogD (pH = 7.4): 3.114058
• Log P: 3.114058
• 摩尔折射率: 68.6817 cm^3
• 极化性: 28.359936 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 156-157 °C(lit.)
• 比旋光度: [α]20/D +76°, c = 0.5 in methanol

安全信息

• RTECS编号: KD4170000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C15H22O5

详细说明

Sigma Aldrich - 361593

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
100 mg in glass bottle
Biochem/physiol Actions
Artemisinin (Qinghaosu), a sesquiterpene lactone, is a highly active anti-malarial (falciparum malaria) drug. Artemisinin is also an anthelmintic (parasitic worm) effective against the blood fluke, schistosomiasis.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 361593.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.