3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.8257 0.0964 1.2074 S 0 0 1 0 0 0 0 0 0 0 0 0
-1.3062 1.8273 0.9166 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 3.6862 -0.5845 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 -1.3191 0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 1.9186 0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 -2.0133 0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -0.2349 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -0.8897 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -0.7116 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 0.3052 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 1.1440 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 1.1571 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9920 1.2358 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 -0.1327 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3740 -2.3197 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5250 2.1205 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 1.2338 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 2.0624 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0444 2.1729 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -3.1706 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -2.8549 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 -4.5516 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 -4.2360 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 1.7451 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -5.0844 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7808 2.8471 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 3.9662 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1258 0.7512 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 2.1629 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3228 1.6316 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 0.2291 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 -0.6146 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1825 1.7373 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 3.1371 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -2.7747 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -2.3204 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4035 2.8120 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4720 1.1747 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4205 2.5799 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8114 -2.7723 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9445 -2.2080 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -5.2123 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 -4.6508 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 0.7755 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -6.1597 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8559 2.8209 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 4.9349 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
5 11 1 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 24 2 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
4.2 InChl
InChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3
4.3 InChlKey
LCYAYKSMOVLVRL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCS(=O)C1=C(C2=C(S1)N=C(C=C2C3=CC=CC=C3)C4=CC=CS4)N
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
