3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-4.2517 0.8494 0.0343 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 1.4645 0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 -0.8146 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2874 -2.3923 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 0.1979 -0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 -1.7395 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 -0.3781 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 0.1686 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 -0.4713 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -0.6699 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -1.3142 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 -1.0965 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5417 0.5207 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8413 -0.0741 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 1.3522 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 -0.4695 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 1.9744 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4499 2.1000 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6137 -2.6293 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 3.4219 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -1.3834 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 0.1872 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 1.2100 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 0.5299 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 -0.9036 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 -0.1872 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4380 -1.6636 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 -2.3639 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -1.2721 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 0.7396 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5733 -0.5804 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 3.1613 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 1.7139 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 2.0442 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 -3.6738 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 3.6273 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 3.8828 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 3.9233 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 12 1 0 0 0 0
4 19 2 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 16 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 20 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
4.2 InChl
InChI=1S/C14H18N4OS/c1-8-9(2)20-14-11(8)13(16-7-17-14)18-5-3-10(4-6-18)12(15)19/h7,10H,3-6H2,1-2H3,(H2,15,19)
4.3 InChlKey
KOMCJGHOPXNACW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC2=NC=NC(=C12)N3CCC(CC3)C(=O)N)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
