3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-3.2138 3.8069 1.3090 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6871 0.8859 -1.6865 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5068 -2.4741 -1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6484 3.3441 -0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -0.9448 -0.9860 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 3.2281 0.4194 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -1.0959 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 -4.4174 0.8348 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 2.9408 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 0.3455 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 2.8316 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 1.7985 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 1.4502 -1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6247 0.4166 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 3.0001 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 -2.0997 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 4.6355 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4773 2.8267 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 -2.1570 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -3.1821 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 -3.3563 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 -4.3120 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -3.1593 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 -3.4135 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 -1.2012 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 -2.3311 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 -3.9845 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 -0.0296 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4547 -0.1121 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 1.1857 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 2.3183 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 1.0204 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8722 2.2357 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 3.8801 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 0.5125 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 3.0423 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 3.5969 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 1.9468 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 1.8223 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5509 1.4159 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 1.2867 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 0.1710 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 -0.3353 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2628 2.0521 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 3.7756 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0970 -1.0794 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3439 4.9384 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0768 4.7997 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 5.3099 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 1.7593 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7148 3.3930 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2882 2.9736 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -5.2087 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 -4.3176 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9835 -2.3933 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -3.4872 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -4.9816 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 -4.0538 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7489 -1.0568 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 1.2528 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 4.0901 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 32 1 0 0 0 0
3 23 2 0 0 0 0
4 33 1 0 0 0 0
4 61 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 25 2 0 0 0 0
8 21 2 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 60 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone
4.2 InChl
InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)
4.3 InChlKey
DKZYXHCYPUVGAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CN=C2C=CC(=NC2=C1NC3CCC(CC3)CN(C)C)C4=CC(=C(C(=C4)Cl)O)Cl
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
