3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
7.2672 3.5986 -1.1872 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 -2.7914 -1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 -2.7779 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 0.3671 2.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -2.1017 -0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 -1.2873 0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7610 -0.8583 -1.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -2.3525 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 -0.9841 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 -3.3947 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 -1.0803 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 -3.4355 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 -2.2522 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 -1.8945 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 -0.4916 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 -0.0161 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 -1.6182 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3016 -0.4220 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 0.8862 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9201 0.4271 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8890 0.9630 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 2.1720 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8864 1.2792 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8334 1.8424 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4878 1.3634 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 3.0083 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0729 2.5633 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3766 3.1223 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0309 2.6431 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9753 3.5225 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0681 -0.5772 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -0.2687 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 -4.3951 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4210 -3.1538 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 -0.0975 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 -1.3724 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -3.7913 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -4.1381 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -3.2215 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 -1.9947 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 -3.6986 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 -0.1876 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 0.1857 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 -2.6436 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 -1.1149 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4269 -0.7671 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 2.5372 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4951 0.9330 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 1.5427 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5354 0.6879 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 4.0059 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 3.8073 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 2.9551 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3980 4.5191 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 8 1 0 0 0 0
2 41 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 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 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 29 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one
4.2 InChl
InChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2
4.3 InChlKey
CITWIBXKKHFDFM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(CN2C=NC3=C(C2=O)C=CC(=C3)Cl)O)C(=O)CCC4=CC=CC=C4
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
