3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
9.3905 0.4646 0.4614 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 -0.7010 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -1.3685 2.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 3.4185 1.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 4.6267 -0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8770 -3.1390 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2000 -2.5684 -0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 -4.8060 -0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5332 -0.8333 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5856 -1.8225 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 -1.5319 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 0.5780 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 -1.3144 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -1.4700 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1989 1.3324 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 -0.9734 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 1.1842 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -1.0352 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 -1.2694 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -1.1907 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 2.6929 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 3.2991 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 2.5448 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6336 -0.6530 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 -3.4368 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0705 -0.3740 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9492 -1.4307 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 0.9420 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2852 -1.1715 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8634 1.2014 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7423 0.1446 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 3.4916 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 5.1688 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8031 -1.6369 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 0.8691 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9482 0.6097 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 -0.8641 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6627 -0.5762 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 -1.1558 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 2.9478 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 0.1444 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 -1.6126 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6049 -2.4604 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8522 1.7741 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -1.1853 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9585 -2.0048 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 2.2319 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 -5.0796 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7983 -5.4960 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7795 4.1031 3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 3.9615 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 2.4929 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 6.2334 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 4.7179 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 5.1041 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 22 1 0 0 0 0
5 33 1 0 0 0 0
6 10 2 0 0 0 0
6 25 1 0 0 0 0
7 19 1 0 0 0 0
7 25 2 0 0 0 0
8 25 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 20 2 0 0 0 0
14 34 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 23 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 31 2 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-amino-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-[(4-chlorophenyl)methoxy]phenol
4.2 InChl
InChI=1S/C25H22ClN3O4/c1-31-22-10-5-16(11-23(22)32-2)20-13-28-25(27)29-24(20)19-9-8-18(12-21(19)30)33-14-15-3-6-17(26)7-4-15/h3-13,30H,14H2,1-2H3,(H2,27,28,29)
4.3 InChlKey
KHIWSBRHNXGMNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CN=C(N=C2C3=C(C=C(C=C3)OCC4=CC=C(C=C4)Cl)O)N)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
