3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
2.4557 1.5224 1.9197 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 -0.4501 -0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 0.5347 0.9196 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3712 1.1927 -1.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8399 -0.6197 -0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 -2.4110 0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 -2.3483 0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 0.6360 -0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4420 1.5030 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 0.9744 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9144 1.1913 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 0.4273 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 0.9914 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 0.4457 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 -0.1173 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4425 0.4448 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 -0.1045 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 0.0969 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 -0.5179 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 1.4875 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 0.3357 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 -0.0234 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5116 -1.7598 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5958 -0.2079 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 2.0433 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 -1.5180 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7716 -1.8087 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2793 0.1396 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0903 -1.9925 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7525 -1.1543 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9653 1.0669 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 2.5801 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0985 0.9870 3.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 2.1035 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 0.5186 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -0.5510 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 -0.5318 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 2.4118 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 -0.1316 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 1.4139 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1144 2.3049 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7625 1.4922 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8439 2.9497 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 -2.1653 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7049 -2.3564 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 -3.2503 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4663 -1.8907 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 -3.0138 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6116 -1.5133 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9319 0.6652 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4813 2.0491 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0099 1.2081 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 18 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 22 2 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 27 2 0 0 0 0
7 23 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 24 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
24 26 2 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
4.2 InChl
InChI=1S/C23H21FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-7,11-12H,8-10H2,1-2H3,(H2,25,26,27)
4.3 InChlKey
PRWSIEBRGXYXAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)CC(=O)N2CCC3=C2C=CC(=C3F)C4=CN(C5=NC=NC(=C45)N)C
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
