CAS号:104098-48-8-甲基咪草烟 - Imazapic-科华智慧

1. 主信息

英文名:	Imazapic
中文名:	甲基咪草烟
CAS编号:	104098-48-8
化学分子式：	C₁₄H₁₇N₃O₃
化学分子量：	275.30 g/mol
SMILES：	CC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	(RS)-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methylnicotinic acid 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid imazapic

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	1ml	1000μg/ml in methanol	464	2-8℃	现货	-
科华智慧	1ml	1000μg/ml in acetonitrile	464	2-8℃	现货	-
科华智慧	100mg	98%	256	2-8℃	现货	-
科华智慧	500mg	98%	480	2-8℃	现货	-
科华智慧	5g	98%	1792	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 37 38 0 1 0 0 0 0 0999 V2000 -3.1339 2.4839 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -2.5428 -0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.5043 1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.4368 0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 1.7904 0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 1.6965 -0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 0.1331 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3089 -0.4203 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 1.6247 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -0.1903 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 -0.1499 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 -1.9180 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.5761 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.5030 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -0.7105 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -0.6977 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 0.5109 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 1.6693 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 -1.9755 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 0.5584 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 0.0820 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 0.0958 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -1.2516 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 0.3625 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 -0.6655 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 -0.5126 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 0.9178 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 -2.4801 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -2.3248 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -2.1256 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 2.6821 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 -1.6289 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 2.6430 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 0.4143 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 1.5192 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -0.2208 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 -3.3922 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 19 1 0 0 0 0 2 37 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid

4.2 InChl

InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)

4.3 InChlKey

PVSGXWMWNRGTKE-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型