(1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine

• ChemBase编号: 153271
• 分子式: C24H40N2
• 平均质量: 356.5878
• 单一同位素质量: 356.31914929
• SMILES: C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]2[C@H]3CC=C3[C@@]2(CC[C@@H](C3)N(C)C)C)CN1C
• Canonical SMILES: CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C
• InChI: InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
• InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0^2,^9.0^5,^9.0^1^3,^1^8]icos-18-en-16-amine
• IUPAC传统名: conessine
• 别名: (3β)-N,N-dimethyl-con-5-enin-3-amine; Conessin; NSC 119994; Neriine; Roquessine; Wrightine; Conessine

登记号

• CAS号: 546-06-5
• EC号: 208-897-2
• MDL号: MFCD00016752
• PubChem SID: 162247410
• PubChem CID: 441082

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.9220407
• LogD (pH = 7.4): -1.4459958
• Log P: 4.0291567
• 摩尔折射率: 111.7518 cm^3
• 极化性: 44.160336 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: ≥2 mg/mL
• 外观: white to tan powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C24H40N2

详细说明

Sigma Aldrich - SML0095

Biochem/physiol Actions
Conessine is a plant steroid alkaloid that acts as a potent and specific antagonist of histamine H3 receptors (Ki = 5.37 and 24.5 nM for human and rat receptors, respectively). Conessine is 1860-fold selective for H3 over H4 and does not bind to H1 or H2 receptors. The molecule also binds to the human α2C4 adrenergic receptor (pKi = 7.98).