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
-0.4613 1.1062 -1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 0.9550 -1.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 1.8598 0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9941 -1.6989 0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 1.4417 1.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4740 -1.9132 -0.5141 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7234 -0.7539 0.6954 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 1.8524 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 0.5932 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 0.4445 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 2.6348 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 1.3119 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 -0.2865 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 1.6474 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 0.0140 2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 1.7727 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6015 -1.6521 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7691 0.3736 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8218 -2.3063 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7179 1.2169 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9370 -0.3712 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1314 -0.0556 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.3832 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2320 -0.2614 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8791 -3.7720 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 0.7978 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4181 -0.7104 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5230 -0.1411 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6744 -2.5260 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7792 -1.9566 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 3.2070 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 3.3874 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 1.4523 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 2.0428 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 0.2384 3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 0.4286 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 -1.0762 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 -2.1928 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7952 1.4381 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 2.4542 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8886 0.0964 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3580 0.1758 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 -0.9110 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2638 -4.3189 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9048 -4.1473 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5185 -3.9839 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 0.9982 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5160 0.8319 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7200 -3.4923 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7434 -2.4497 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 10 2 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 19 2 0 0 0 0
4 21 1 0 0 0 0
5 20 2 0 0 0 0
5 26 1 0 0 0 0
6 27 2 0 0 0 0
6 29 1 0 0 0 0
7 28 2 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-N-(5-pyrazin-2-ylpyridin-2-yl)acetamide
4.2 InChl
InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
4.3 InChlKey
XXYGTCZJJLTAGH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1C2=CC(=NC=C2)C)CC(=O)NC3=NC=C(C=C3)C4=NC=CN=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
