3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-6.2683 2.0090 -1.5228 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.2590 2.7945 -0.6608 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -1.4892 -0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9145 1.8395 -1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 -1.2323 -0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1862 -0.3466 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9211 0.7174 -1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 0.1568 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 -1.7336 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 0.2610 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 -1.6916 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 -1.3275 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 -1.3094 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4890 0.0360 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 -1.3992 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 -1.4244 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1185 1.1155 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1590 -0.6911 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0083 0.2144 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2692 0.7383 1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8947 0.1859 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 -0.9310 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4180 1.4681 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4583 -0.3385 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8884 1.8289 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 -0.3943 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0879 0.7410 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9893 -0.3390 1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8655 -0.9012 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9865 1.4427 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 0.8050 -0.9629 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9727 0.5535 0.5526 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6940 -1.1448 -2.2293 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4200 -2.7738 -1.5975 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -0.2433 1.6913 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2765 1.3197 0.9268 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9194 -2.4168 0.2773 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7423 -1.9862 -1.2308 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1864 -2.2806 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -0.5340 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 -2.1513 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0715 -0.3939 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.5509 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 -2.2991 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -0.5141 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -2.3032 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6834 -1.5312 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0668 1.1402 2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9717 -0.0970 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9794 -0.9036 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8906 2.0681 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2841 2.7433 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6942 -0.4247 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1007 1.0015 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 -0.3496 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1121 -1.3400 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 0.5528 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 30 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 21 1 0 0 0 0
7 30 1 0 0 0 0
7 57 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
22 26 2 0 0 0 0
22 29 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 30 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
M ISO 8 31 2 32 2 33 2 34 2 35 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
7-[4-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/i11D2,12D2,13D2,14D2
4.3 InChlKey
CEUORZQYGODEFX-FUEQIQQISA-N
4.4 Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CCCCOC2=CC3=C(CCC(=O)N3)C=C2)([2H])[2H])([2H])[2H])C4=C(C(=CC=C4)Cl)Cl)([2H])[2H])[2H]
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
