3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 28 0 0 0 0 0 0 0999 V2000
-4.2097 -1.2151 0.0649 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 -1.8375 -1.4040 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 -2.2219 0.7078 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 1.4273 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 1.3413 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 0.0296 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 0.1140 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 0.5090 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 2.4839 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 1.1723 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 2.3994 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 -1.2819 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 0.5677 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 -0.4621 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 -0.3423 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 -1.3720 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 -1.3119 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -0.7830 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 2.3288 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 3.4457 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9688 1.1267 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 3.2891 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5228 1.3181 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 -0.5188 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3616 -0.2958 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 -2.1240 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 -2.0196 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 18 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-phenyl-3-(trifluoromethyl)aniline
4.2 InChl
InChI=1S/C13H10F3N/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9,17H
4.3 InChlKey
WJCRAVDPIMWFPG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=CC=CC(=C2)C(F)(F)F
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
