3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.6475 0.8410 2.1799 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 0.1798 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 -2.2510 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -0.5140 -0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 2.6712 -0.9164 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 -1.3660 -1.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 0.5810 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 1.4689 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3113 0.9822 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -0.6663 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 -1.0395 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 1.0700 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 -0.1701 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 2.2205 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -0.2041 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 3.0204 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 0.1411 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -0.9251 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 -0.9738 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 -0.2468 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 -1.3130 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1068 -3.3502 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9128 -0.1562 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 -1.3566 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 1.7385 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 2.5705 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1652 4.0001 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 -1.2054 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6973 0.0241 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 -1.8812 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 -4.2422 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0468 -3.5264 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6488 -3.1666 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9520 0.9307 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 -0.6367 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8853 -0.5027 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7379 -1.1196 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7789 -1.8925 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 8 2 0 0 0 0
5 16 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 27 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline
4.2 InChl
InChI=1S/C17H15FN2O3/c1-21-16-8-11-13(9-17(16)22-2)20-6-5-14(11)23-15-4-3-10(19)7-12(15)18/h3-9H,19H2,1-2H3
4.3 InChlKey
SIDZXXQYQLBOHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)N)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
