3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-7.6056 -2.8485 0.4593 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 -2.1529 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7172 0.2142 -0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 -1.5256 1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -1.0140 -0.9999 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 2.1818 0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6528 -1.7173 0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 1.0644 1.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3081 0.9080 -0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -0.1311 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0778 1.1951 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 0.5212 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7273 -0.4661 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 -1.9698 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 -1.1707 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1011 0.2053 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 -1.3707 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 1.6424 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 1.8182 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -0.5107 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 -1.0443 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 2.5944 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7968 0.0283 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4860 -0.3044 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9881 1.1382 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8758 -1.1737 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9530 -1.3190 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1597 2.9778 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 1.4622 1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 2.4056 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7572 -0.3178 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2554 1.1006 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 -2.4211 2.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 -1.4985 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -2.8476 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -2.3123 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 -0.2077 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9812 2.6458 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 -0.2569 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 -1.8134 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 3.0342 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 0.6990 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6808 2.1285 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 3.7188 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 0.9836 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 2.6866 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8207 -0.4699 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2415 1.4169 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6450 2.0044 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4064 0.5929 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -1.9825 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6644 -3.3836 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 -2.6011 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 15 2 0 0 0 0
3 24 1 0 0 0 0
3 32 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 11 1 0 0 0 0
6 19 2 0 0 0 0
7 17 2 0 0 0 0
7 26 1 0 0 0 0
8 18 1 0 0 0 0
8 29 2 0 0 0 0
9 25 2 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 21 2 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
22 28 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
25 43 1 0 0 0 0
27 31 2 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(5-chloropyridin-3-yl)-N-[(5,6-dimethoxypyridin-2-yl)methyl]-2-pyridin-2-ylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)
4.3 InChlKey
CKTWQGHVNRYNCM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(N=C(C=C1)CNC(=O)C2=C(N=CC(=C2)C3=CC(=CN=C3)Cl)C4=CC=CC=N4)OC
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
