3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
1.7992 -1.5357 -1.2210 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -2.8884 -1.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 -0.9772 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 1.8316 -1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 -0.4524 -1.1978 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5459 -0.2891 0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 3.0390 0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -2.0808 0.9194 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.1208 -0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 -0.6992 0.6851 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -1.4122 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 -0.6203 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5023 -0.1577 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 -2.3154 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 -1.7781 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 2.7542 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 2.7100 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 -3.6973 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 -2.6224 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 3.2892 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 3.1209 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7817 2.4546 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 -1.6788 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6760 0.5891 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 -4.5416 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -4.0043 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 2.3798 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 2.1230 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8890 2.0868 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 3.6656 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -0.9091 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 0.9893 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3224 1.3188 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0341 0.4287 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 -0.3677 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 -1.7210 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8906 -0.0264 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -1.6731 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7522 -0.6946 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 0.8971 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 0.5316 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3350 -0.6986 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -4.1343 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 3.2471 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 3.0856 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 2.5046 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3963 -2.0542 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7838 -1.7689 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1918 -2.3455 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4498 0.5075 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 0.3530 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3586 1.6379 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 -5.6173 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 -4.6733 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 2.3502 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 1.8257 -3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 -2.6944 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 2.8834 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 4.5982 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 3.8134 3.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7759 2.2155 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0790 0.6034 0.3979 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 5 1 0 0 0 0
1 11 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 41 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 45 1 0 0 0 0
8 19 1 0 0 0 0
8 31 1 0 0 0 0
8 57 1 0 0 0 0
9 31 1 0 0 0 0
9 32 2 0 0 0 0
10 31 2 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 27 1 0 0 0 0
18 25 2 0 0 0 0
18 43 1 0 0 0 0
19 26 2 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 44 1 0 0 0 0
22 28 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(dimethylamino)ethyl]-1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)
4.3 InChlKey
TTZSNFLLYPYKIL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(N1)C=CC(=C2)OC3=NC(=NC=C3)NC4=CC=CC(=C4)CS(=O)(=O)NCCN(C)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
