3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
0.5087 -1.1809 1.7318 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9071 -1.6174 2.1601 F 0 0 0 0 0 0 0 0 0 0 0 0
10.4417 0.0721 -0.4926 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 0.9444 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3123 -2.3055 -1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0315 -1.3360 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 0.7478 -1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 2.2767 1.5354 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 -0.2941 0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -0.4518 0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 0.6640 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3543 1.1629 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 1.3632 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 -0.5017 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0061 -1.1769 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 0.4678 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8648 -0.6913 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 2.5114 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 0.6352 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9096 2.9223 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 0.0159 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 -0.1291 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 1.0973 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 -0.4412 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 0.7853 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9634 0.0721 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4157 -0.3187 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8599 -3.5455 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1848 -0.9405 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3208 -0.9158 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8387 0.4070 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6872 -0.7832 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2051 0.5396 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1295 -0.0555 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1565 -0.8930 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2192 0.8333 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 3.0843 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 3.8143 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 -0.5127 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 1.6966 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 1.1768 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 -0.8579 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7852 -0.9960 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -4.3491 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2932 -3.7143 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 -3.5616 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0305 -1.5482 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4163 0.1132 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0325 -1.1095 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 0.8974 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4070 -1.2464 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5515 1.1059 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 30 1 0 0 0 0
3 34 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 28 1 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
7 26 2 0 0 0 0
8 12 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
9 42 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 34 2 0 0 0 0
32 51 1 0 0 0 0
33 34 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]urea
4.2 InChl
InChI=1S/C24H18F3N3O4/c1-32-22-11-15-20(12-23(22)33-2)28-8-7-21(15)34-14-4-6-19(17(27)10-14)30-24(31)29-18-5-3-13(25)9-16(18)26/h3-12H,1-2H3,(H2,29,30,31)
4.3 InChlKey
LFKQSJNCVRGFCC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC(=C(C=C3)NC(=O)NC4=C(C=C(C=C4)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
