3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
0.2113 -1.9747 -2.5316 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -2.6831 2.3338 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5995 4.9826 -0.7531 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 -2.7947 1.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 -1.3967 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 1.9541 1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -2.2487 0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 -2.4079 -0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1259 -0.2058 0.4427 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4678 2.5271 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0823 1.2738 -1.0659 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -2.5895 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 -3.8820 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7040 -3.3548 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3037 -2.6099 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2023 -1.3334 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 4.2249 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7522 4.8008 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 5.1559 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 2.7710 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 -2.3695 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 1.1046 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 -2.1499 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 -2.5485 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 2.1102 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0212 1.4092 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 1.2898 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -2.5081 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -2.1094 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 -2.2884 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 3.4201 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 2.7191 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 0.1519 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2430 3.7245 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7942 -1.0819 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 -1.1392 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5338 0.0565 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -3.8757 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 -4.7596 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 -3.9045 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 -2.9702 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 4.6157 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 5.5628 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 4.1569 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 4.7560 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 6.1558 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 -2.2728 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -0.3477 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 3.3293 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -2.7232 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 1.8874 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1672 0.6856 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 -1.9464 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 4.2033 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 2.9579 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 0.1474 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3395 -2.0873 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4238 0.0662 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 28 1 0 0 0 0
3 34 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 20 2 0 0 0 0
7 30 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
10 49 1 0 0 0 0
11 27 2 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 29 2 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
26 32 2 0 0 0 0
26 52 1 0 0 0 0
27 33 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
31 34 2 0 0 0 0
31 54 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 57 1 0 0 0 0
37 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N'-[4-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
4.2 InChl
InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
4.3 InChlKey
GNNDEPIMDAZHRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=NC=CC(=C2)OC3=C(C=C(C(=C3)F)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)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
