3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-6.6885 0.3534 -0.0071 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -3.7462 0.0767 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 1.5669 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -0.2255 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 1.7600 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1613 -0.0284 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 -0.6443 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -0.3108 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 0.4108 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3255 0.4139 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 1.7978 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 2.4187 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 -1.7156 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 -0.1835 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 -0.4885 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5185 -0.3034 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 -1.4608 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9333 0.9401 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3373 -2.4074 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6191 0.3603 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 -1.6143 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 0.7865 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5331 -1.7001 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 3.9091 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0105 -1.0350 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 1.1465 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 2.4428 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 -2.3185 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 -1.2381 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 -2.3560 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 1.9478 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 -2.6134 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 1.7042 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 -1.6056 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4799 -2.2318 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 4.2544 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 4.3318 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 4.2950 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0064 -0.6333 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 -1.3880 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1407 -1.8888 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7126 1.9996 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8293 0.9731 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2906 1.4131 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
3 20 2 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
4 29 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 27 1 0 0 0 0
12 24 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 23 2 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 23 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(6,8-difluoro-2-methylquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea
4.2 InChl
InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
4.3 InChlKey
JTARFZSNUAGHRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C=C(C=C(C2=N1)F)F)NC(=O)NC3=CC=C(C=C3)N(C)C
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
