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
-4.6398 -1.3979 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 -3.7351 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4631 -0.4978 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -3.4759 0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3225 2.3714 0.5025 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3267 3.2621 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 -1.6393 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -1.6072 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -2.9801 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 -0.6830 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -1.1420 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -2.9109 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 -0.2096 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 -2.5111 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 1.0497 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 -0.5684 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8749 -0.4400 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4710 0.9218 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1319 1.9498 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5001 0.3318 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3488 1.5909 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7890 1.9970 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7236 1.1594 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3723 3.2592 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 3.3923 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 2.5131 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 0.3693 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 -3.3467 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 -4.7450 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 -2.9272 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 0.3779 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 1.3613 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5891 -1.5262 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 2.9255 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4407 0.0404 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 1.8876 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3083 0.3664 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 4.1107 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 4.3554 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 14 2 0 0 0 0
5 23 1 0 0 0 0
5 25 2 0 0 0 0
6 26 3 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26)
4.3 InChlKey
JTSLALYXYSRPGW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)C(=O)NC2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)C#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
