3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
5.6348 1.7193 1.4782 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 -2.6065 -0.7261 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -1.6180 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -4.0180 -0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 0.2111 -0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4962 -1.9712 0.7798 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 3.5595 -0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 -2.2272 -2.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 -0.0325 0.7036 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8060 1.7661 0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 4.0430 0.6172 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4973 -0.0593 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3943 -1.0291 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1879 -0.7318 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 -1.7006 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 0.8506 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1538 -2.6090 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 1.5659 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 0.9979 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 2.7961 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 1.6601 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 3.4584 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 2.8903 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 -2.3748 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 -1.1386 0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 3.1006 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 -3.4587 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -0.9864 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 1.3617 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 -3.3065 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 -3.0439 -2.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2477 -0.7922 -2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 -2.0704 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 2.2255 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 3.5685 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0207 0.8814 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5935 -0.6943 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 -1.7299 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 -0.8233 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2255 -0.0330 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2233 -0.9565 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 -2.6423 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 -1.0638 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0873 1.6105 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2294 0.1365 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6615 -3.5561 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1947 -2.8499 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1463 -1.9734 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 0.0439 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 3.2486 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 1.2016 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 4.4159 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 4.5584 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -4.4307 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 -0.2565 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 -0.0390 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 -4.1500 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 -2.6989 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -2.9657 -3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -4.1001 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 -0.6908 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 -0.3647 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 -0.2252 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 -1.9526 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 4.3338 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
7 53 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 25 1 0 0 0 0
9 29 1 0 0 0 0
9 55 1 0 0 0 0
10 26 1 0 0 0 0
10 29 2 0 0 0 0
11 26 2 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
27 30 1 0 0 0 0
27 54 1 0 0 0 0
28 33 1 0 0 0 0
28 56 1 0 0 0 0
29 34 1 0 0 0 0
30 33 2 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
4.2 InChl
InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)
4.3 InChlKey
YUAALFPUEOYPNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)N(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
