3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-0.4924 1.8531 2.5002 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 3.0226 -2.3979 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 2.1965 -1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 0.3224 1.5653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2774 2.9160 -0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 1.9533 0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 -0.7479 -0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9157 -3.9009 -0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8998 -0.1389 0.9386 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -3.6777 -1.1099 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 1.6706 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3037 2.8248 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6363 2.2236 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 1.9709 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 0.3420 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 2.1965 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -2.1061 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 2.1394 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 2.4947 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2005 -3.0613 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -2.5088 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 2.7359 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3931 2.3805 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -4.4193 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 -3.8668 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9422 2.6788 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 -4.8220 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 1.9038 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 0.5948 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8063 -0.3812 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2605 2.1925 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 -1.7486 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4494 -2.7780 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0990 1.1451 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 -2.3611 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 -5.2392 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 2.6714 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 3.8115 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 2.8277 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5509 1.6458 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 1.7480 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 -0.5352 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 2.5570 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 -2.7617 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2434 -1.8290 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 2.3414 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 -5.1631 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4055 -4.1818 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 -5.8793 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 0.3556 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4707 3.2040 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 -2.8152 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9817 1.3174 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 -1.9165 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3638 -5.2290 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6658 -5.5914 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -5.8762 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 36 1 0 0 0 0
9 30 2 0 0 0 0
9 34 1 0 0 0 0
10 35 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 2 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
31 34 2 0 0 0 0
31 51 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N'-[2,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
4.2 InChl
InChI=1S/C26H21F2N5O3/c1-33-15-16(14-30-33)21-11-18(7-10-29-21)36-23-13-19(27)22(12-20(23)28)32-25(35)26(8-9-26)24(34)31-17-5-3-2-4-6-17/h2-7,10-15H,8-9H2,1H3,(H,31,34)(H,32,35)
4.3 InChlKey
WWOXKWLDMLMYQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=NC=CC(=C2)OC3=C(C=C(C(=C3)F)NC(=O)C4(CC4)C(=O)NC5=CC=CC=C5)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
