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
5.6895 -2.1621 0.0476 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 2.7098 -0.7025 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5334 -3.9671 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 4.1507 -0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5165 1.8300 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 0.3964 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5444 2.3061 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 -3.0347 -0.5505 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 -0.0532 0.2657 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7396 -1.5447 -0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 -3.8835 -0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 2.2316 -2.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 1.5282 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0894 0.5855 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9842 2.0110 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5200 1.0976 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 -0.4638 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9092 2.8171 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4762 -1.8037 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 0.0189 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 -2.6611 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 -0.8384 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -2.1784 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 -2.8102 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 2.3451 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 1.0292 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -4.2941 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0702 -1.3652 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 3.4035 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 0.7715 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 -2.3813 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 3.1459 2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 1.8299 2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 -3.6323 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 2.8660 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1976 1.2388 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8999 2.3520 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5051 1.3012 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1326 -0.3478 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 1.2496 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 2.9133 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9342 1.3176 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1389 0.3066 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3140 3.0715 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5831 2.0938 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9224 3.7392 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -2.1957 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 1.0570 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 -0.4275 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 -4.0214 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -4.0408 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 -3.7711 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4483 -5.3712 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 0.1589 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 4.4390 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -0.2435 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 3.9697 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 1.6296 3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 1.2756 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 -4.5022 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 3.9136 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 2.3212 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0188 2.8293 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 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 25 1 0 0 0 0
3 21 1 0 0 0 0
3 27 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 26 1 0 0 0 0
9 28 1 0 0 0 0
9 54 1 0 0 0 0
10 24 1 0 0 0 0
10 28 2 0 0 0 0
11 24 2 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 59 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 26 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 34 2 0 0 0 0
32 33 2 0 0 0 0
32 57 1 0 0 0 0
33 58 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
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C23H28ClN7O3S/c1-25-35(32,33)21-7-5-4-6-19(21)27-22-17(24)15-26-23(29-22)28-18-9-8-16(14-20(18)34-3)31-12-10-30(2)11-13-31/h4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29)
4.3 InChlKey
NURCYJBMLKNYHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)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
