3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-4.2555 -0.4661 -0.9440 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -3.0212 -0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0073 1.2944 -2.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -2.2184 1.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 0.5368 -1.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 1.1479 0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -1.8891 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 -2.4622 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 -2.8061 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 -1.5310 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 -1.5744 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 -0.6262 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 -2.3772 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 -1.6499 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 2.0010 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 1.9148 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 -0.7130 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 0.2353 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 0.5150 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9428 0.1919 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7876 1.2570 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 2.7713 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 2.6170 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 3.4642 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 3.3877 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2596 -1.6521 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 -0.9302 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 -2.7213 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 -3.4095 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 -3.0198 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -3.7578 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 -1.6521 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -2.2732 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 -0.5810 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1160 -1.1357 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 -2.3867 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 -0.7460 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0902 0.9408 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7031 0.8632 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 0.0013 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 2.8411 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 2.5678 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 4.0641 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 3.9285 2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 13 2 0 0 0 0
3 21 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
6 16 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 18 2 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 22 2 0 0 0 0
16 23 2 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
4.2 InChl
InChI=1S/C19H19N3O2S/c23-17(20-12-6-9-14-7-2-1-3-8-14)13-25-19-21-16-11-5-4-10-15(16)18(24)22-19/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,23)(H,21,22,24)
4.3 InChlKey
WYPJFVQNRVOBPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCNC(=O)CSC2=NC3=CC=CC=C3C(=O)N2
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
