3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 0 0 0 0 0 0999 V2000
-2.7995 1.5878 -2.4040 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -6.7680 0.6528 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 0.1865 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -2.8750 -1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 4.1771 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 5.3256 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5962 -1.7901 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4267 2.1241 0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5431 -4.4915 -0.6273 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 0.5108 -0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2512 -2.9102 0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 3.4132 0.5744 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 5.5258 -0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9663 -1.4357 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1628 -1.3349 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3102 -1.8957 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4155 -0.5803 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4436 -0.1558 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -2.4893 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 -0.2816 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1202 0.6062 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 -2.9353 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0224 -2.0762 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 1.0330 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 1.9061 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -4.2051 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2139 -3.3469 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 3.3163 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7249 -5.7022 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8820 1.7166 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2352 -3.8951 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0107 2.2373 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0942 2.4017 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 -4.2009 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 -4.5602 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 4.4717 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 3.4431 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 3.6076 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 -5.1716 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 -5.5310 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5642 4.1283 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 -5.8366 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 4.3570 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 5.3906 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 6.4919 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 6.5112 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 -2.0242 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5880 -0.3559 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8620 -1.3008 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4941 -2.9605 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 -0.7218 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4069 -0.2231 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 -1.0518 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2071 0.4836 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7653 0.7199 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 -3.1023 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 -2.7915 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5208 -1.2886 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5447 -2.1797 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 0.9623 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 1.1975 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 2.7420 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 1.8603 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 -4.0933 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 -5.0410 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2891 -3.5479 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8341 -3.1815 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 0.0744 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -2.4754 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2920 -5.6072 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7899 -5.9368 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2613 -6.5624 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 2.6696 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 2.0625 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 -3.6899 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 -4.3777 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 3.8361 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 4.1380 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 -5.4097 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 -6.0495 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 3.4943 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 7.3123 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 7.3472 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 28 2 0 0 0 0
6 41 1 0 0 0 0
6 44 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
10 68 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
11 69 1 0 0 0 0
12 28 1 0 0 0 0
12 36 1 0 0 0 0
12 73 1 0 0 0 0
13 36 2 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 37 1 0 0 0 0
33 38 2 0 0 0 0
33 74 1 0 0 0 0
34 39 1 0 0 0 0
34 75 1 0 0 0 0
35 40 2 0 0 0 0
35 76 1 0 0 0 0
36 43 1 0 0 0 0
37 41 2 0 0 0 0
37 77 1 0 0 0 0
38 41 1 0 0 0 0
38 78 1 0 0 0 0
39 42 2 0 0 0 0
39 79 1 0 0 0 0
40 42 1 0 0 0 0
40 80 1 0 0 0 0
43 44 2 0 0 0 0
43 81 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 82 1 0 0 0 0
46 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N'-[2-fluoro-4-[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyridin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
4.2 InChl
InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)
4.3 InChlKey
UQRCJCNVNUFYDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2CCN(CC2)C(=O)NC3=NC=CC(=C3)OC4=CC(=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)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
