3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-5.0900 3.3574 1.2602 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 2.4085 -1.1634 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7364 -1.2904 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2028 -0.1485 1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6024 1.2543 -1.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 -3.1679 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0131 0.6819 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 -1.2457 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -3.3252 -0.7061 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 0.5987 1.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5218 0.4709 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 0.0796 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9550 1.1554 -2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 2.6558 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -1.7527 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 -2.7820 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 -1.1884 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 -2.6913 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0801 -3.2528 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -1.6592 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 -2.5507 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -0.6865 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 1.7807 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 -1.3722 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5275 3.0624 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 1.5853 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8343 -2.7021 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 2.6576 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 4.1347 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3748 3.9323 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 1.6277 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5631 0.7784 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4804 -0.5860 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 0.7019 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7114 0.1400 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 0.1105 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9511 1.5626 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 1.6924 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 2.7959 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 3.2657 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 3.0779 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 -1.0844 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 -3.2210 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 -0.4106 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 -4.0568 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 -1.2279 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -4.1049 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9194 0.9126 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9925 -0.9111 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 0.6244 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6732 -3.3222 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 5.1344 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 4.7771 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 42 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 22 2 0 0 0 0
9 21 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
4.2 InChl
InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
4.3 InChlKey
GNLAGGCSJGJECE-INIZCTEOSA-N
4.4 Canonical SMILES
CN(C)C[C@@H](COC1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=C(C=CC(=C3)Cl)Cl)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
