3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
4.1821 0.8793 2.5522 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2951 -2.1944 -0.5833 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -4.4203 0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 -3.3751 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 4.6561 0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 2.8929 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 2.3682 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 3.8155 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 -3.5864 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 -2.3136 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 -3.4404 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 -4.8773 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 -1.1131 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -3.7570 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 0.0362 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -2.4515 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 -0.0584 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 -1.3022 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 1.3266 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 1.7993 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 2.2722 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 1.4431 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 2.7261 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3159 1.1454 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 3.5677 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7524 0.4720 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7839 0.8049 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -0.5642 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7082 -0.2312 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1547 -0.9158 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 4.3954 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -3.1999 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6416 -4.3692 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -2.6574 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -5.0575 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -5.7520 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0133 -4.8702 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 -1.0670 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 -3.3883 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7250 0.8159 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7987 -1.3755 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 1.0527 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 1.3076 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 2.8559 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 2.9955 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 0.5827 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 3.8413 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -4.5275 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4419 1.3284 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0260 -1.0994 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -0.4949 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 5.3496 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 3.9574 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0601 3.7502 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 30 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 14 2 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 19 1 0 0 0 0
7 25 2 0 0 0 0
8 23 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C23H23Cl2N3O3/c1-23(2,21(29)30)16-6-4-5-15(11-16)19-13-20(28-22(27-19)31-3)26-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
4.3 InChlKey
FJKKCRCBBAXLQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC(=C1)C2=CC(=NC(=N2)OC)NCCC3=C(C=C(C=C3)Cl)Cl)C(=O)O
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
