3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
5.7970 0.3846 0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 -0.1645 -1.7128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 0.1575 -0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 0.3547 0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 0.1373 -0.4925 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 0.1927 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -0.9645 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6749 1.4015 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 -0.9102 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 0.2999 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2926 1.4557 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -2.2744 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 0.3876 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 -0.1062 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 0.1921 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 -0.9537 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 0.7035 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 -0.3768 -2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8727 -0.8803 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4287 1.4107 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -2.2696 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5324 0.3385 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8104 1.4839 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2211 2.3028 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.8069 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 2.4036 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 -2.5575 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 -2.2335 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -3.0845 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 1.6346 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 -0.1179 2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 0.8463 3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 0.4884 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 -0.5529 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 -1.2711 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4501 -1.7629 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 2.3086 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 -2.4996 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 -2.2577 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5247 -3.0906 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6081 0.3958 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3242 2.4328 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 11 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 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-acetyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]acetamide
4.2 InChl
InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3
4.3 InChlKey
YIEDSISPYKQADU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N(C(=O)C)C(=O)C)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
