3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
6.0997 -1.9732 -0.0014 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 2.9668 0.0968 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 -3.3182 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 3.3056 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2491 -1.8496 0.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 -3.1856 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 -1.2732 0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 2.8982 0.3944 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0094 0.5589 -0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6908 -1.5448 0.8891 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 1.7187 0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 4.1179 0.3976 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 -2.4725 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2347 -0.9814 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3095 -3.6492 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9853 -2.2379 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 -0.2287 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2228 1.0361 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 -0.4523 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 2.0771 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 1.8534 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 0.5887 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 2.9123 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 -0.7806 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 -1.8157 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 1.7692 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 3.5694 -2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -1.0693 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -3.1395 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 2.9393 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 -2.3932 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 -3.4283 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 4.0947 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1749 -0.6130 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 -2.7408 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6736 -2.2693 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 -0.6505 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4252 -0.1919 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1481 -4.5126 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 -3.9488 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7255 -2.5290 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0644 -2.0564 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 1.2350 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 -1.4246 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7034 0.3816 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 3.8292 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9970 0.6657 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -0.6682 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 4.5926 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 2.8833 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3577 3.4815 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 -0.3013 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 -3.9574 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -2.6189 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -4.4588 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 5.0628 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0786 -0.7332 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 -0.6361 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 0.3223 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 34 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
8 46 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
9 47 1 0 0 0 0
10 25 1 0 0 0 0
10 48 1 0 0 0 0
11 23 1 0 0 0 0
11 26 2 0 0 0 0
12 23 2 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 32 1 0 0 0 0
29 53 1 0 0 0 0
30 33 2 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C22H25FN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)
4.3 InChlKey
XXHHOTZUJIXPJX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)F
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
