3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
6.4574 -0.1723 0.1745 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -2.6167 0.0147 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 2.5239 -0.7983 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 3.3768 -0.8806 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 0.7624 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 0.1655 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2847 -1.6204 0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 -0.3355 -0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 -1.4266 -0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 0.7058 -0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.6401 0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 -0.6147 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0166 -1.1271 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 0.5769 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 -1.4738 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 0.2300 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 -0.2660 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1138 -1.6960 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 1.0012 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 1.1156 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 -0.0592 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -1.2665 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9853 2.4908 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -0.2815 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 3.0541 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 -1.6193 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 4.4536 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1949 -2.2408 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 -1.4110 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -2.0224 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9941 -0.3703 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 1.4217 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 0.9188 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -2.3485 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -1.7415 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 1.1384 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 -0.4989 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1853 -1.5546 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6377 -1.9374 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9560 -2.4866 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 1.8911 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 2.3979 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 3.0956 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 5.1549 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8784 4.8206 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 4.4559 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3062 1.6931 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 0.5042 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4130 -4.2141 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1403 -4.1244 0.1724 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 12 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
7 28 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 17 2 0 0 0 0
9 22 1 0 0 0 0
10 24 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 28 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 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 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 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24)
4.3 InChlKey
IYHHRZBKXXKDDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C1=CC(=NC2=C1C(=C(S2)C(=O)N)N)N3CCC(CC3)S(=O)(=O)C)(F)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
