3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
3.5369 3.0543 1.4675 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.2167 -1.5873 1.8599 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2589 -0.7851 -1.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 -1.0842 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4688 1.4304 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2052 0.8344 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 1.0466 1.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2644 1.4016 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 1.6835 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 1.6376 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 1.0516 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 0.9938 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8128 0.8672 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 0.0043 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9319 1.3546 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -0.4204 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 -0.4100 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 1.5790 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 0.5273 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0862 -1.7454 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 -0.9091 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7030 -0.1637 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0116 0.1296 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 -2.1433 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4759 -2.1210 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9481 -0.6182 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 -1.2057 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7197 -2.5762 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4549 -1.8262 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 2.0906 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 1.3647 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 2.7720 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 2.7211 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 1.2853 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2765 1.3987 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -0.0399 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.0996 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 1.3194 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 -0.2309 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 1.1734 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 2.4472 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 1.0000 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8396 1.5697 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 -2.4841 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7665 1.5644 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7636 0.8582 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 -3.1826 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 -2.7234 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5301 -0.0418 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 -3.5168 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4223 -2.1826 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 27 1 0 0 0 0
3 14 2 0 0 0 0
4 17 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
4.2 InChl
InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
4.3 InChlKey
SMYALUSCZJXWHG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S
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
