3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 0 0 0 0 0 0999 V2000
7.4353 0.8702 0.0703 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 -3.4780 -0.4562 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 4.8729 0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1665 -2.9485 -0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5976 -4.9165 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8259 -0.6599 -0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 1.1802 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5152 -1.6785 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 3.2517 -0.5712 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4658 1.3546 -0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5094 3.4681 -0.5959 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -0.5510 0.3844 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6768 0.1288 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 -0.7584 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 1.2418 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 0.0654 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1620 2.0593 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1387 -1.7138 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9955 0.2000 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3460 -2.5391 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2020 -0.6262 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 1.7012 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6653 -2.4665 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 3.0417 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 0.8798 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 3.5607 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 1.3990 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 2.7394 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 2.6631 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 5.1822 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 -2.8403 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8605 -2.7642 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 -1.4015 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -3.2153 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 -3.3470 -3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 0.8227 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 -3.5885 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 -0.8631 2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8658 1.5395 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7091 2.8714 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 -3.0501 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -1.6874 2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8948 0.5948 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5652 -1.5180 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 -1.2812 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2250 0.8168 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2057 1.9657 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 -0.6054 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 0.4656 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 2.7731 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 2.6313 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3206 -2.4330 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3337 -1.2907 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2516 0.7637 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8318 0.9158 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5723 -3.2805 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0908 -3.0914 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0006 -1.0574 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0616 0.0469 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5469 -1.8268 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9230 -3.2213 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4800 -2.9770 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 3.7007 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -0.1609 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 0.7349 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2223 4.2613 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 4.9050 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 4.6693 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 6.2609 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 -1.7505 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 -4.2994 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 -2.7636 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 -2.8592 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8140 -4.4393 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9083 -3.0566 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4345 -2.9323 -4.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5628 -1.0123 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9293 -4.6524 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 0.1920 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 -3.6915 3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 3.5263 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 -1.2690 3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 66 1 0 0 0 0
10 29 1 0 0 0 0
10 36 2 0 0 0 0
11 29 2 0 0 0 0
11 40 1 0 0 0 0
12 33 1 0 0 0 0
12 36 1 0 0 0 0
12 77 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 26 1 0 0 0 0
24 63 1 0 0 0 0
25 27 2 0 0 0 0
25 64 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 37 2 0 0 0 0
33 38 2 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 39 1 0 0 0 0
37 41 1 0 0 0 0
37 78 1 0 0 0 0
38 42 1 0 0 0 0
38 79 1 0 0 0 0
39 40 2 0 0 0 0
40 81 1 0 0 0 0
41 42 2 0 0 0 0
41 80 1 0 0 0 0
42 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
4.3 InChlKey
QQWUGDVOUVUTOY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)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
