3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-0.7110 -0.8478 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 0.3036 2.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1767 4.7224 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -5.1297 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 1.3217 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6341 -0.2443 -0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 0.3338 -0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 1.1846 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0665 3.4236 -0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3844 3.3085 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 2.7118 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 2.3027 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 0.9570 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 -1.0535 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5247 -0.9831 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3187 -1.2671 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9871 -0.2134 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8653 0.3677 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 0.9247 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 0.1553 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5035 -0.0470 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 2.3890 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -0.1566 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 1.6215 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 -0.5413 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8753 1.2366 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -1.0402 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 3.5715 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 -1.8184 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 -1.6364 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -3.1926 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5725 -3.0107 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 -3.7888 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 -5.8650 1.0966 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.1693 3.5799 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 4.2216 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 2.6731 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 3.3857 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 -0.7177 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7639 -2.0930 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7783 0.0114 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7726 -1.7099 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3918 -1.2524 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0754 -2.2653 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3664 0.7646 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4882 -0.4664 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 -0.6965 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 2.4536 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 -1.3965 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5978 1.8371 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 -1.3698 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6938 -1.0458 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -3.7366 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1143 -3.4697 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6766 4.2338 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5103 2.5108 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7583 -5.8245 1.1520 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3266 -5.5463 2.0306 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1249 -6.9137 0.9406 H 1 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 2 0 0 0 0
3 28 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 18 1 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 22 2 0 0 0 0
9 28 1 0 0 0 0
9 55 1 0 0 0 0
9 56 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 2 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
M ISO 4 34 13 57 2 58 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1-[4-(trideuterio(113C)methoxy)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C25H25N5O4/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/h5-12H,2-4,13-15H2,1H3,(H2,26,32)/i1+1D3
4.3 InChlKey
QNZCBYKSOIHPEH-KQORAOOSSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
4.5 lsomeric SMILES
[2H][13C]([2H])([2H])OC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
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
