3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-2.5158 0.9076 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 -0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 -0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 0.5600 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6063 -1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 1.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 -1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 -2.1430 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 2.0454 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4832 2.6185 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3861 -1.8277 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 -1.8270 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -2.8677 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2005 -1.3578 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6132 0.3514 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 -0.5752 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 0.1968 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 1.8831 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 12 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 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dimethylaniline
4.2 InChl
InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3
4.3 InChlKey
CZZZABOKJQXEBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)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