3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-1.4397 2.4513 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 -0.1698 -0.9669 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.5762 1.6688 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 0.0662 -2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 0.6308 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 -1.1819 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -0.1084 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -0.5689 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -0.9528 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 0.1203 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -0.2751 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 -0.8872 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 1.5099 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 -0.6708 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 0.6177 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4443 0.9568 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 -1.2347 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9984 -1.7190 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8479 0.8669 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3953 1.2293 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0385 -0.9623 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3412 -1.4734 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7647 -0.1833 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6925 0.2696 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -0.8614 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 0.7948 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 0.5921 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3358 1.6871 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -1.1616 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -2.1932 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 -0.0104 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 -1.6245 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -1.5051 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 -1.9005 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 2.5972 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2207 1.7144 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 -2.2029 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 -2.7310 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 1.8680 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9041 2.1887 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2716 -1.7103 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0580 -2.2894 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8101 0.0030 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4332 0.4815 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1H-quinolin-2-one
4.2 InChl
InChI=1S/C21H20N2O/c24-21-19(14-18-8-4-5-9-20(18)22-21)17-10-12-23(13-11-17)15-16-6-2-1-3-7-16/h1-10,14H,11-13,15H2,(H,22,24)
4.3 InChlKey
GQHUAFYOFQRHRS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC=C1C2=CC3=CC=CC=C3NC2=O)CC4=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
