3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 0 0 0 0 0 0999 V2000
-0.9788 2.4604 -0.4682 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 -0.8406 0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 1.4644 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3209 2.5657 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 -2.6889 0.5001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5105 3.9948 -1.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4760 0.7576 1.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 -2.9709 -1.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9783 -1.1176 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6945 -2.1149 -1.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 4.8996 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 -3.0810 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 -1.6127 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 -3.8374 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 -1.8645 1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 -0.4307 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -3.6089 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2298 4.1675 -2.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5103 5.2740 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 6.1432 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 2.2120 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 -3.9444 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -3.0616 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3559 1.5855 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 -3.1853 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 -3.7326 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -2.8498 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 2.6410 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 1.3879 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6754 2.4434 3.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9013 1.8169 2.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8925 -0.2236 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 -2.0216 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 -0.2115 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 -1.1904 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2123 0.7749 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5833 -3.5062 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -3.8401 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9827 -1.2642 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 -1.9690 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -4.7202 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 -4.1060 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 -1.4664 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 -2.1425 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8116 0.3483 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 0.0150 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 4.4717 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 4.8423 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 3.7960 -3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 3.3120 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3269 4.5574 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 5.4116 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0053 6.2225 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 6.6738 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 5.8776 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 6.8435 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 -4.3717 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1197 -2.8123 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 1.2701 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7176 -3.9973 -2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -2.4643 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 3.1379 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 2.7788 4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 1.6688 3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1499 0.9068 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -3.5340 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -1.2722 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1597 0.6806 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 0.6221 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8556 1.7987 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 47 1 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 25 1 0 0 0 0
8 33 1 0 0 0 0
8 66 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 33 2 0 0 0 0
10 35 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 28 2 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
23 27 2 0 0 0 0
23 58 1 0 0 0 0
24 29 2 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
4.2 InChl
InChI=1S/C26H34N6O3S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30)
4.3 InChlKey
MMXZBJJTHQWMEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)CN4CCOCC4
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
