3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
7.6545 -0.3823 0.1722 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4380 1.6527 -1.6120 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 2.4290 -0.3280 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8100 -1.7702 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5030 0.6540 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 -1.3900 -1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -2.0991 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0175 0.0692 0.4058 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 1.1746 0.7756 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -0.1129 -0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3554 1.1379 1.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 -1.4058 -2.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 0.8097 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 1.8373 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -0.5868 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 1.4268 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 -0.9613 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7256 -0.2785 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 0.7198 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -0.5367 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6932 -0.1721 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5464 0.6756 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 -0.6285 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 -0.2140 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 -0.9730 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 0.9248 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8831 -0.5723 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0647 1.3255 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5561 0.5769 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -3.3303 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 0.8163 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 1.9421 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0186 2.8238 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9122 -1.3409 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -0.6203 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5991 1.4292 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4036 2.1594 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 -1.9391 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 -1.0394 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 1.7562 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7207 -0.6175 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9831 -0.9376 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6003 0.7545 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 1.0373 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 -2.3320 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -1.0067 -3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2716 -1.1500 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4627 0.8893 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4921 -3.5817 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 -4.1168 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 -3.2828 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 26 1 0 0 0 0
3 28 1 0 0 0 0
6 23 2 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 40 1 0 0 0 0
10 19 1 0 0 0 0
10 20 2 0 0 0 0
11 19 2 0 0 0 0
11 22 1 0 0 0 0
12 20 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
4.3 InChlKey
JRNJNYBQQYBCLE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)F)F)C(=O)C2=CN=C(N=C2N)NC3CCN(CC3)S(=O)(=O)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
