3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-4.9272 -0.0004 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -0.0003 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 0.0004 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 0.0004 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -1.1667 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -1.1668 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 1.1666 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 1.1666 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 1.1668 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 1.1669 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 -1.1665 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -1.1665 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 -2.4316 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 -2.4316 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 2.4315 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 2.4315 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 2.0814 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 2.0814 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -2.0808 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 -2.0808 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1563 -2.2925 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 -3.2515 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1632 -2.7539 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 -2.7538 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 -2.2924 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 -3.2515 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 3.2514 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1627 2.7537 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 2.2925 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 2.7537 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1583 2.2926 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 3.2514 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 -0.8393 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4432 0.8387 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -0.8392 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 0.8388 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
2 14 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 9 2 0 0 0 0
3 11 1 0 0 0 0
4 10 2 0 0 0 0
4 12 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline
4.2 InChl
InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3
4.3 InChlKey
UAIUNKRWKOVEES-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C
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
