3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
6.1415 -0.3536 -1.4096 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2817 -3.1686 1.3873 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 -4.1875 1.4696 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3379 -3.6383 -0.4598 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 1.4650 1.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 1.8808 0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 2.5588 -1.7119 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2167 -0.3365 -0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 1.5668 -2.7174 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7762 -2.4793 -2.6444 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 2.8170 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 2.2743 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 3.0729 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 1.1010 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 1.8712 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 0.3536 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 0.2233 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 1.7660 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7898 -0.7900 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 0.8407 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 1.1097 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 -0.9076 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0680 -0.0058 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8312 1.0122 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 0.8014 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 -0.1117 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5286 -0.8244 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6740 -1.7893 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9885 -1.4131 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7916 2.4120 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2174 -1.8866 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5066 -3.2347 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9720 -1.9997 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 3.7773 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 1.9626 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 3.0820 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 3.9412 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 3.3283 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2522 0.2287 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7451 0.8361 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 2.1687 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 1.0356 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 0.5180 3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -0.5925 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 1.2516 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 -1.4815 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3406 1.8945 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6141 1.7025 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8708 -0.2688 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1860 -2.6099 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0989 0.1489 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 3.0599 -3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2943 -1.5820 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2489 -2.0192 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 27 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 18 1 0 0 0 0
7 30 2 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
8 51 1 0 0 0 0
9 25 2 0 0 0 0
9 30 1 0 0 0 0
10 33 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 24 2 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
24 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 33 1 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
4.2 InChl
InChI=1S/C23H21F3N6S/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31)
4.3 InChlKey
PSOJDGBGVBEYJX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=CC5=C(C=C4)NC(=C5)C#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
