3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-0.1046 1.2718 1.8959 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4847 1.8825 1.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2858 1.0250 -0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 -2.0117 -1.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 -1.2590 0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2229 -0.5940 -0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -0.1457 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 2.0475 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 -0.8554 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0818 -0.1460 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 1.0589 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.4826 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 1.1199 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 1.3205 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1835 -0.6089 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6926 0.4333 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 0.5952 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 0.7960 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 -0.1062 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7377 -1.8078 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 -2.4596 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -1.0018 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1704 0.1085 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5951 -2.1454 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 -0.7546 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 0.1746 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 2.8270 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 2.5261 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4969 1.5955 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6057 -0.0728 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 0.3351 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 0.6742 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 -2.2302 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5662 -3.3959 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 -1.4775 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2947 0.7477 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9548 -2.9256 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4309 -1.5622 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0320 -2.5939 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
4.2 InChl
InChI=1S/C18H15FN4O/c1-22-9-14(8-21-22)12-4-5-13(16(19)7-12)10-23-11-17-15(18(23)24)3-2-6-20-17/h2-9H,10-11H2,1H3
4.3 InChlKey
LIZQOZALTSDKFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CC(=C(C=C2)CN3CC4=C(C3=O)C=CC=N4)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
