3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
5.7393 -2.2771 -0.1137 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 3.2850 1.6067 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 -4.0028 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 3.7557 2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5583 4.1684 1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 0.4044 0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5419 2.2440 0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 -3.0587 0.5968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -1.6097 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 -0.1602 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -3.9310 0.5989 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 2.5482 0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5304 0.1294 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 1.8128 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7742 0.8093 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4292 2.4391 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -0.4638 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7535 2.8928 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 -1.8178 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 0.0251 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3307 -2.6832 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -0.8403 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 -2.1944 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 -2.8568 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -4.3970 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 0.8928 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 2.2201 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 -1.4515 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1085 0.5969 -2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 -2.4708 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 3.2516 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 -3.7015 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 1.6284 -2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 2.9557 -2.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 1.8568 2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3386 0.4941 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 -0.9448 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 1.9086 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 2.3671 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6026 0.6618 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 0.3211 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 2.0036 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 3.5104 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5742 2.7781 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0774 2.4830 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5908 3.9696 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 -2.2086 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 1.0685 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0103 -0.4240 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 -4.0388 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -5.4772 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -4.1684 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -3.8981 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.0788 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 1.8829 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 -0.4284 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 4.2906 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 -4.5717 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8161 1.3982 -3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 3.7586 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6626 2.1779 3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 1.4481 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 1.1205 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 24 1 0 0 0 0
9 28 2 0 0 0 0
10 26 1 0 0 0 0
10 28 1 0 0 0 0
10 54 1 0 0 0 0
11 24 2 0 0 0 0
11 32 1 0 0 0 0
12 27 1 0 0 0 0
12 55 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 31 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 34 2 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C23H28ClN7O3S/c1-30-10-12-31(13-11-30)16-8-9-20(21(14-16)34-2)27-23-25-15-17(24)22(28-23)26-18-6-4-5-7-19(18)29-35(3,32)33/h4-9,14-15,29H,10-13H2,1-3H3,(H2,25,26,27,28)
4.3 InChlKey
ATHZZWBANOJUOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl)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
