3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.0361 -4.0801 1.4343 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -2.7383 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -1.7122 -1.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 0.0796 0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 2.3762 0.4594 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 3.9618 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 3.2824 -0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 -0.5820 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 0.3589 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1373 1.6382 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 -0.5471 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 1.4304 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7506 -0.8485 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 0.0107 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 2.9635 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -2.0110 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 -1.4526 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 -0.1874 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 -0.1295 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 -2.7317 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 3.6110 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -0.5262 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0355 -0.4684 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5335 -0.6668 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9660 -1.0310 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 -1.4654 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 0.1199 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 0.0685 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1578 -1.5270 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0573 -2.3951 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7725 -0.7615 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7069 -0.0811 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 0.0229 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 -2.3738 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -2.5431 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 4.4340 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -0.6764 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 -0.5733 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 2.5649 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9051 4.2563 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5719 -0.1261 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0964 -1.6509 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3478 -1.6088 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 -2.0963 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 17 1 0 0 0 0
3 44 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
5 21 1 0 0 0 0
6 15 1 0 0 0 0
6 21 2 0 0 0 0
7 15 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 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
4. 国际命名与标识
4.1 IUPAC Name
1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
4.2 InChl
InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
4.3 InChlKey
IKLGYJACVCXYIL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=C(N(C3=NC=NC(=C23)N)CCCO)C(=O)CF
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
