3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
2.0074 5.5361 0.0527 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -0.5915 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 -1.0740 2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 -2.5108 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 -1.7321 -0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -4.0269 -0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 -1.0598 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 -1.2225 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -0.1512 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3388 1.2297 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 -0.9903 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 -0.7449 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 -0.9714 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -0.5083 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 -0.3107 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 -0.8329 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 -0.8141 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1031 -0.4678 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 1.9072 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 1.8838 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3433 0.9773 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6625 -1.4172 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5259 0.0559 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 1.1612 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0112 -1.2334 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 -2.6906 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 3.2388 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8367 3.2154 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5146 3.8929 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9675 0.2522 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 -1.0247 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2813 -1.4315 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 0.3435 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -0.7778 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 -0.7555 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 0.2988 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 1.4122 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4977 1.3711 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 1.8456 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 -2.4259 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0806 2.1705 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6503 -2.1026 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 3.7542 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 3.7124 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3464 1.1862 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1060 0.2831 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5795 -0.5590 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 -1.0017 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0694 -4.2129 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -4.7814 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 48 1 0 0 0 0
4 8 2 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 26 2 0 0 0 0
6 26 1 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 19 2 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 27 1 0 0 0 0
19 37 1 0 0 0 0
20 28 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 30 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol
4.2 InChl
InChI=1S/C24H20ClN3O2/c1-15-2-4-16(5-3-15)14-30-19-10-11-20(22(29)12-19)23-21(13-27-24(26)28-23)17-6-8-18(25)9-7-17/h2-13,29H,14H2,1H3,(H2,26,27,28)
4.3 InChlKey
UUAZYHNSNQMGAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)COC2=CC(=C(C=C2)C3=NC(=NC=C3C4=CC=C(C=C4)Cl)N)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
