3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 0 0 0 0 0 0999 V2000
-0.2412 -2.5576 0.1489 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 -3.3934 0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 -1.2328 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 1.4036 0.3289 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3164 0.3109 1.0796 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 -3.4317 -1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 3.0844 -1.0594 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0708 0.0125 1.2870 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 1.5514 0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 3.2751 -1.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 1.3963 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4407 0.4065 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 1.4061 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9588 0.4494 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 1.8238 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7697 0.2984 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 -3.2062 -2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 1.6392 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 2.4270 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 -3.4576 -2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1593 -1.7615 -2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1678 -4.1862 -3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 2.0578 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 2.8457 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0722 2.6612 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -2.3706 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 -1.2574 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -3.3341 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -1.1080 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 -3.1847 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -2.0717 2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 2.6140 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9443 1.1275 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0970 1.7175 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9117 2.7983 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4643 1.2470 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 0.5053 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 2.2815 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 0.5764 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 -0.5909 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 2.3763 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9836 1.3029 2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3996 -0.3708 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3536 1.3889 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2107 -0.5410 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2358 1.2251 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0366 0.1588 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 1.1677 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 2.5923 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -3.6422 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 -2.7298 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0967 -4.4540 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 -3.4006 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -1.0457 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 -1.4296 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 -1.6678 -4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 -4.0807 -4.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 -5.2237 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 -4.0216 -3.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 1.9307 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 3.3161 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 -0.5547 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 3.7945 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -4.2117 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 -3.9358 3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 -1.9685 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 0.0446 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 3.3363 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2294 1.7755 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5766 0.1804 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6755 1.4223 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 26 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 50 1 0 0 0 0
7 25 1 0 0 0 0
7 32 1 0 0 0 0
7 63 1 0 0 0 0
8 29 1 0 0 0 0
8 33 1 0 0 0 0
8 67 1 0 0 0 0
9 32 1 0 0 0 0
9 33 2 0 0 0 0
10 32 2 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
19 24 2 0 0 0 0
19 49 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 2 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 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-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
4.2 InChl
InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
4.3 InChlKey
JVDOKQYTTYUYDV-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)N4CCN(CC4)C
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
