3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
2.7725 -1.2576 0.8105 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1147 0.0276 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6071 -1.3012 -0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 2.8081 0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3893 3.6461 0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 1.1191 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 3.3864 0.3992 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8592 -4.2909 1.7452 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 -1.1039 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3753 0.7320 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3430 -2.0389 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4853 -0.2623 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 0.7205 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7054 -2.2129 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 0.0514 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 2.0830 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 2.1073 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 0.7448 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 2.7764 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 1.6117 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 0.7039 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 2.9133 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9993 1.5754 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 2.4169 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 -0.6730 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4678 2.8422 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 0.4091 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 -1.6279 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 -1.0549 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 -2.9651 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -2.3920 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 -3.3471 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 -3.9872 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7421 -4.1601 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3541 -0.7189 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 -1.6900 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2682 1.4298 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6660 1.3091 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0998 -2.5453 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4312 -2.8126 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4274 0.2926 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2794 -0.7115 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8193 -2.9666 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5527 -2.7307 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6544 -1.6677 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7385 2.6333 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 0.1926 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 3.8372 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 3.8127 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4369 4.6277 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4705 3.2454 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9039 0.6748 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 -0.3932 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5974 0.0250 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 -1.3327 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6345 -0.3229 -2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -2.6894 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 -4.3852 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 -4.9494 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -3.7091 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
4 49 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
5 50 1 0 0 0 0
6 21 1 0 0 0 0
6 24 2 0 0 0 0
7 22 2 0 0 0 0
7 24 1 0 0 0 0
8 34 3 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile
4.2 InChl
InChI=1S/C26H26FN7/c1-17-16-29-25-23(17)24(19-5-3-4-18(14-19)8-9-28)31-26(32-25)30-20-6-7-22(21(27)15-20)34-12-10-33(2)11-13-34/h3-7,14-16H,8,10-13H2,1-2H3,(H2,29,30,31,32)
4.3 InChlKey
BCFKACXAIBEPKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CNC2=NC(=NC(=C12)C3=CC=CC(=C3)CC#N)NC4=CC(=C(C=C4)N5CCN(CC5)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
