3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-4.9148 -0.9205 -0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9148 -0.9204 0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 -0.9206 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 -0.9206 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -0.9203 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5068 -0.9203 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 0.2461 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 0.2461 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 -2.0873 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 -2.0873 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 0.2463 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7916 0.2463 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 -2.0872 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -2.0872 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8828 0.0807 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8828 0.0807 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0862 0.0498 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0862 0.0499 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 1.1066 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 1.1066 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0445 1.0418 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0446 1.0418 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5994 2.0985 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5994 2.0985 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8012 2.0661 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8012 2.0661 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 1.1680 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 1.1679 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9551 -3.0107 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 -3.0107 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 1.1613 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 1.1613 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 -3.0002 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 -3.0003 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 -1.8196 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 -1.8196 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2875 -0.7425 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2875 -0.7425 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 1.1453 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 1.1453 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9803 1.0167 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9804 1.0167 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4124 2.8935 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4124 2.8934 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5480 2.8377 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5480 2.8378 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-anilinophenyl)-N-phenylaniline
4.2 InChl
InChI=1S/C24H20N2/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22/h1-18,25-26H
4.3 InChlKey
FDRNXKXKFNHNCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)C3=CC=C(C=C3)NC4=CC=CC=C4
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
