3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-1.3049 2.0465 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 0.6296 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7694 1.1804 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -0.1315 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.0844 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4813 0.8131 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 0.2597 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 0.8978 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 -1.3179 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 0.3418 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0115 -1.1228 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 1.1114 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 -1.8740 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 -1.0441 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 -1.6535 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 0.5807 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4060 -0.8017 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3294 -0.7490 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 -0.7515 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 1.6419 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 1.9810 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -2.0020 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -1.8244 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 2.1917 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -2.9530 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7849 -1.4896 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4465 -2.7299 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 1.2436 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4105 -1.2149 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6561 2.1853 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6969 0.7773 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
3 31 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 8 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-aminoanilino)-1-phenylethanone
4.2 InChl
InChI=1S/C14H14N2O/c15-12-7-4-8-13(9-12)16-10-14(17)11-5-2-1-3-6-11/h1-9,16H,10,15H2
4.3 InChlKey
KYAKSQIRMCRJOF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)CNC2=CC=CC(=C2)N
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
