3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-1.0636 -3.1345 1.1602 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 1.7795 0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 -1.4493 1.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1375 -0.1100 -2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 1.0935 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 2.1631 -0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 0.4808 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 -0.5549 0.9223 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4781 -4.0034 -0.2544 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2306 0.7815 -0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0712 1.1688 -2.8147 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 4.5701 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 3.1918 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5338 5.3926 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 5.3541 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 4.7187 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 2.7823 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 1.4102 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 -0.1779 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3694 -1.0729 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8488 -0.5705 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 -2.3662 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 -2.7718 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 -1.8565 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6195 0.6772 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 -3.2874 -2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0129 -4.5572 -2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 -0.7847 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0120 -4.8624 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 -2.0886 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2765 0.2960 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1096 -1.2314 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 -2.3120 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 0.0725 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 -0.7096 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2122 -0.5478 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4351 -0.1267 1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1683 0.2003 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3365 0.6025 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0687 0.4019 -2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1240 1.4387 -4.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 6.4174 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 5.4518 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0437 4.9192 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 6.3792 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 4.8525 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 5.4122 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5985 5.7707 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8989 4.2551 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5614 4.2283 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0698 3.4057 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 -0.4907 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -0.7714 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2307 0.1072 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1771 -2.1402 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 -3.0204 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 -1.3919 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 -5.2819 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4834 -5.8398 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 1.3332 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6102 -3.3300 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 0.9327 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 -1.0112 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5713 -0.2364 2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1955 1.0773 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7953 1.5769 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6379 2.3999 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1723 1.4938 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6126 0.6540 -4.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 25 2 0 0 0 0
3 32 1 0 0 0 0
3 35 1 0 0 0 0
4 40 2 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 13 2 0 0 0 0
7 18 1 0 0 0 0
7 25 1 0 0 0 0
7 52 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
8 57 1 0 0 0 0
9 23 1 0 0 0 0
9 29 2 0 0 0 0
10 38 2 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 66 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 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 2 0 0 0 0
17 51 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 24 2 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
24 55 1 0 0 0 0
26 27 2 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 39 2 0 0 0 0
37 64 1 0 0 0 0
38 40 1 0 0 0 0
39 65 1 0 0 0 0
41 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
4.2 InChl
InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
4.3 InChlKey
WVXNSAVVKYZVOE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5
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
