3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
0.5188 -0.2280 -0.3637 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2576 -1.5006 1.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 0.1865 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 0.7963 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -0.9887 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 1.1926 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -0.5911 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 0.0199 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 0.9042 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -0.8085 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 0.5097 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 -0.6542 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 1.3368 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -0.9967 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 0.9941 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 -0.1726 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 0.9642 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 1.7153 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 0.0874 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -1.8267 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 -1.3591 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 1.5616 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9500 2.0185 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 0.1314 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 -1.4697 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.3554 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 -0.7476 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 1.7283 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 1.2960 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -1.7917 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 -0.1617 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9380 -1.0225 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 2.2494 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8816 -1.9031 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 1.6358 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5407 -0.4393 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 -2.3403 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 -1.2557 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[cyclohexyl(methyl)amino]methyl]aniline
4.2 InChl
InChI=1S/C14H22N2/c1-16(13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15/h5-7,10,13H,2-4,8-9,11,15H2,1H3
4.3 InChlKey
MTVBBLNLYSYKCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC1=CC=CC=C1N)C2CCCCC2
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
