3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
7.4706 0.2196 0.2437 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 0.0742 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 -0.6209 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0894 -0.6645 -0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 0.8496 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 -0.4302 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 0.4568 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 0.1705 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 1.9388 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 1.0121 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 1.7456 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -0.0873 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 -1.5120 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8234 -1.3508 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 0.7638 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 -0.7003 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 0.4865 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 -0.9775 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 -0.3842 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 -0.8417 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8002 -0.1480 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 2.9441 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 1.9998 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 2.5898 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -2.5128 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 -2.2429 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 1.4409 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9914 -1.1698 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7062 0.9541 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 -1.6571 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0176 -1.1774 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7505 -1.7006 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4481 -0.8088 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5984 0.7636 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6489 -0.2352 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5200 -1.2961 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 19 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 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 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-(2-fluoroethoxy)quinolin-2-yl]aniline
4.2 InChl
InChI=1S/C17H15FN2O/c18-9-10-21-15-6-8-17-13(11-15)3-7-16(20-17)12-1-4-14(19)5-2-12/h1-8,11H,9-10,19H2
4.3 InChlKey
ZGJOXECWZKCGBV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=NC3=C(C=C2)C=C(C=C3)OCCF)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
