3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
5.6184 -1.2736 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 -0.7773 0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 4.6689 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -5.1606 0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6564 -0.0760 0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 1.4337 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 0.3061 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 1.1351 -0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1271 3.3312 -0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7831 -0.1488 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5289 0.6214 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4898 -0.5962 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5664 -1.5082 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -0.9245 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 0.3076 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 1.0484 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 0.9540 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 -0.5572 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 1.5428 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 2.2830 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 -0.1868 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 1.9132 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 0.4226 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 2.7954 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 3.2258 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 2.3512 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 -1.0687 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0913 -1.9262 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -1.5866 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 3.5111 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3023 -3.3013 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5359 -2.9616 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0247 -3.8189 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -5.9792 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5187 -1.0203 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4426 0.4845 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9757 0.8174 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8125 1.5787 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4146 -1.1263 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7652 0.2738 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 -2.4462 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0368 -1.7610 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 -1.5441 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 2.2554 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 -0.8720 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 2.8700 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6134 3.5235 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 4.2849 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 -1.5402 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 -0.9332 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 -3.9092 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0985 -3.3592 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5510 2.4114 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7545 4.1243 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 -7.0161 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -5.9194 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 -5.7537 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 23 2 0 0 0 0
3 30 2 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 26 2 0 0 0 0
9 30 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]pyrazolo[3,4-c]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C25H23N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-13,15H,2-4,14H2,1H3,(H2,26,32)
4.3 InChlKey
CBTJDWJXHOSJHK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C3=C(C=CN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
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
