3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
1.8861 -0.2570 0.5440 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 -1.5880 -0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 -3.6352 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 1.8990 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 1.6729 -0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 2.5735 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2901 2.2481 0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 0.5022 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6090 1.5902 0.6641 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 -3.3696 0.7802 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 0.9990 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 2.9940 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 0.5302 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8657 2.4613 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1557 2.0654 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6935 1.2152 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 0.9661 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 3.3335 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 1.1349 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 3.5023 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 2.4030 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 1.7274 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 0.0787 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2721 1.3660 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 -0.3401 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4221 -0.4781 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3180 0.4748 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 -1.8932 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 -2.4760 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 -1.6203 -2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 -2.7860 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4728 -2.5131 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2892 -1.9306 -2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -3.7478 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 -4.3399 2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7104 -4.7627 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 0.1129 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 1.5301 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 3.7369 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1270 3.4968 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4316 -0.1366 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7560 -0.0571 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5332 3.3176 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8914 1.8570 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0441 0.6577 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7929 0.5712 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3693 2.0694 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 4.2094 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6009 0.2643 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 4.4948 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2579 3.5214 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6819 -1.4661 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0105 2.4458 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3956 0.4581 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 -2.6864 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -1.1669 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 -2.7211 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 -1.7166 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 -3.5331 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 -4.4241 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 -5.1916 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 -4.6975 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 34 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 51 1 0 0 0 0
7 22 2 0 0 0 0
7 24 1 0 0 0 0
8 22 1 0 0 0 0
8 25 2 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
9 53 1 0 0 0 0
10 31 1 0 0 0 0
10 34 1 0 0 0 0
10 59 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)
4.3 InChlKey
UOFYSRZSLXWIQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)OC5=CC=CC(=C5)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
