3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
7.0600 -0.5258 -1.1614 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 2.1016 1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 -3.9031 1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 -1.0374 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 -1.5065 -0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 2.8616 0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 0.6869 -0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2041 -2.2622 1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 2.5210 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 1.5082 -1.8504 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 -0.3926 -1.8990 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3345 -2.2666 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 2.6697 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 -1.8869 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 -2.6421 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 -0.1288 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 2.2880 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -3.4015 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0098 1.6565 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 3.4922 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 1.9803 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 1.4656 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2920 3.3014 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -3.7771 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 -4.1567 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 0.3000 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 1.9058 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 1.6488 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 0.8982 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9489 0.7418 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 2.7147 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9359 2.4772 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 -2.8912 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 -0.2938 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -2.1725 2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8306 -1.3540 -2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9910 -2.6205 3.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 -1.0337 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2302 -1.9755 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 3.7886 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 -3.7085 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 1.0218 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6011 4.2847 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 0.6588 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 3.9451 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 -4.4122 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8419 -5.0401 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 -1.4220 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2810 2.0781 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2075 0.2645 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 3.5261 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 3.0834 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5734 0.2300 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3742 -1.2774 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4307 -2.2300 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6197 -0.9002 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2278 -1.6503 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5457 -2.0881 3.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 -3.5088 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 33 2 0 0 0 0
4 34 2 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 16 2 0 0 0 0
7 21 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
8 48 1 0 0 0 0
9 21 2 0 0 0 0
9 28 1 0 0 0 0
10 30 2 0 0 0 0
10 32 1 0 0 0 0
11 34 1 0 0 0 0
11 36 1 0 0 0 0
11 53 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 24 2 0 0 0 0
16 26 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 25 2 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 34 1 0 0 0 0
31 32 2 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 35 1 0 0 0 0
35 37 2 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
37 58 1 0 0 0 0
37 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
4.2 InChl
InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
4.3 InChlKey
VVLHQJDAUIPZFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)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
