3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-1.7160 4.7293 1.1901 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 -4.6867 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 1.6683 -0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 3.3785 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 0.8126 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 -3.2945 -0.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 3.9719 -1.5035 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 -1.6712 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6496 -3.8560 -0.7974 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -4.1106 -0.9362 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 0.0169 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 2.2918 -0.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3351 -0.3827 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 0.9997 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1678 -1.2821 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 -0.5652 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 -1.2210 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 -2.6624 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 1.8218 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 -2.6129 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 -3.3292 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 3.2147 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -2.9207 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 3.6929 -2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 5.4126 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 -2.1498 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 -3.4026 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 -1.2737 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5331 -5.2072 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7056 -2.1174 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 -3.3388 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 1.0881 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 2.4101 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 0.8105 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3244 3.4546 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 1.8549 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 2.7291 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0815 3.1769 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 2.5497 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6770 -0.4461 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1642 -0.6162 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7937 1.6627 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 1.4722 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -0.6649 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 -3.2090 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 3.2555 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 3.5976 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 -4.2789 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 2.6299 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 3.9860 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2537 4.2352 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 5.6414 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 5.9760 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4254 5.7785 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 -6.2985 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -4.8639 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2630 -4.9107 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 -1.2973 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -5.0561 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 0.2525 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1396 -3.7260 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 -0.2027 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 1.6390 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 3.9900 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 1.7511 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 1.6831 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 2.6830 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3840 3.4431 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 19 2 0 0 0 0
4 37 2 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 48 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 28 2 0 0 0 0
9 23 2 0 0 0 0
9 27 1 0 0 0 0
10 27 1 0 0 0 0
10 31 1 0 0 0 0
10 59 1 0 0 0 0
11 28 1 0 0 0 0
11 32 1 0 0 0 0
11 60 1 0 0 0 0
12 37 1 0 0 0 0
12 39 1 0 0 0 0
12 65 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 38 2 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
38 64 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
4.2 InChl
InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
4.3 InChlKey
HZTYDQRUAWIZRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC
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
