3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-3.7035 1.2813 -1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -1.2465 -0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -4.0011 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9871 3.9371 0.7848 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 -0.3074 0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 3.5154 0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -3.4315 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -2.2814 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 -1.6307 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -3.6008 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 -2.9726 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 0.1041 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3149 0.4949 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 1.0599 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9644 1.8412 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2675 2.4064 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 2.7970 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 2.2468 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 1.3956 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 3.4961 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 1.8135 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 3.0822 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8667 0.9151 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 -1.3579 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 -1.2436 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6899 -2.5076 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 -2.2990 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6396 -3.5065 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -1.9853 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 -2.4306 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 -1.6959 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7719 -0.8861 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 -3.5133 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 -4.3832 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2593 -3.2907 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2585 -2.8653 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0681 -4.8780 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 -0.2495 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 0.7739 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0264 3.1491 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 3.8523 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 0.4160 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 4.2139 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -0.4754 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0368 3.1666 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 4.4451 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 -0.3939 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -2.6308 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6608 -2.2603 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 -4.4233 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 20 2 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 44 1 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 27 2 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-5-(3-piperazin-1-ylphenyl)-N-pyridin-4-ylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C21H22N6O/c22-20-19(21(28)26-17-4-6-23-7-5-17)13-16(14-25-20)15-2-1-3-18(12-15)27-10-8-24-9-11-27/h1-7,12-14,24H,8-11H2,(H2,22,25)(H,23,26,28)
4.3 InChlKey
YDMJAALVMGFGRY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=CC=CC(=C2)C3=CC(=C(N=C3)N)C(=O)NC4=CC=NC=C4
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
