CAS号:865774-15-8-1H-Imidazole-1-ethanamine, N-(2,2-dimethylpropyl)-β,β-dimethyl-4-nitro- - 2,2-Dimethyl-N-(2-methyl-2-(4-nitro-1H-imidazol-1-yl)propyl)propan-1-amine-科华智慧

1. 主信息

英文名:	2,2-Dimethyl-N-(2-methyl-2-(4-nitro-1H-imidazol-1-yl)propyl)propan-1-amine
中文名:	1H-Imidazole-1-ethanamine, N-(2,2-dimethylpropyl)-β,β-dimethyl-4-nitro-
CAS编号:	865774-15-8
化学分子式：	C₁₂H₂₂N₄O₂
化学分子量：	254.33 g/mol
SMILES：	CC(C)(C)CNCC(C)(C)N1C=C(N=C1)[N+](=O)[O-]
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	100mg	98%	2720	-20℃	现货	-
科华智慧	250mg	98%	5440	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 40 40 0 0 0 0 0 0 0999 V2000 3.8529 -1.7162 -1.5298 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3222 -2.1012 0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 0.4226 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 1.0015 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 -0.2665 1.4137 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -1.4810 -0.3023 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0992 2.0468 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 -1.1122 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 1.6824 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 0.1799 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 2.2398 -1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 3.4212 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -2.3174 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -1.2691 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 -1.1104 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 0.2479 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 0.6584 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -0.5266 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 2.4937 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 1.6419 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 0.1363 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 1.0275 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -0.3377 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 1.3075 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 2.5785 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 2.9881 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 3.4025 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 3.7103 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 4.2086 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 -2.3226 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.2601 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -2.3289 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 -2.1919 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 -0.4301 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1883 -1.2998 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 -0.2431 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 -2.0113 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -1.0801 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 0.3152 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 1.1075 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M CHG 2 1 -1 6 1

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4. 国际命名与标识

4.1 IUPAC Name

2,2-dimethyl-N-[2-methyl-2-(4-nitroimidazol-1-yl)propyl]propan-1-amine

4.2 InChl

InChI=1S/C12H22N4O2/c1-11(2,3)7-13-8-12(4,5)15-6-10(14-9-15)16(17)18/h6,9,13H,7-8H2,1-5H3

4.3 InChlKey

XOZGNDPAEOQKOV-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)(C)CNCC(C)(C)N1C=C(N=C1)[N+](=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