3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
2.5379 1.8351 0.5767 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 -2.1797 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1605 1.4915 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1860 -0.8022 -0.7867 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 -1.2072 -1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1098 0.3895 -0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 -0.6457 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 -0.5595 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7542 -1.0728 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 -0.1042 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -1.6725 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 -1.2454 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 1.3604 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -1.7587 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 0.0840 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.9843 2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 -2.1647 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -2.0423 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 2.8385 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 -0.3907 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7742 0.8146 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 1.1569 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 2.4352 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 2.9129 -2.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8010 2.2732 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 -0.7621 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 -0.2359 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0727 -0.7035 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4239 -1.3267 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8521 2.0016 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5437 1.6852 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 -2.2444 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 -0.6505 3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 0.5045 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 0.9335 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1010 -1.3636 3.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 -1.5834 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 0.0518 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 -3.0999 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 -1.3139 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1489 -2.0831 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2219 -2.8819 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 -0.3213 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5995 3.4756 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2999 3.1889 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8338 3.2511 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4755 2.7642 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 2.5539 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5429 2.2722 -3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 3.9389 -3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5681 1.5141 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 3.2191 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 1.9719 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5009 -1.3981 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
4 43 1 0 0 0 0
5 20 2 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 26 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethylpyrimidin-4-amine
4.2 InChl
InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)
4.3 InChlKey
ITKAIUGKVKDENI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)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
