3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-7.1392 1.8174 -0.5462 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-10.0746 0.5210 -0.6229 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 1.8775 -0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2668 -3.5628 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 0.7084 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 -0.1525 0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7738 -1.8147 -0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8118 0.2945 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3476 1.3506 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9642 -0.7001 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 0.3906 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 1.6159 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 0.8247 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2968 -0.6687 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 1.7543 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 0.9790 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3916 0.1347 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4833 -2.0221 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6728 -0.4150 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7647 -2.5720 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8595 -1.7684 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9281 1.3888 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2116 0.0364 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 -0.4517 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 2.2465 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4670 0.4020 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1747 1.7563 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7810 -0.1493 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0030 -2.3729 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0391 -1.4488 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 -0.1945 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 1.1657 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 1.6541 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 2.2569 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3862 -0.9112 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -1.6459 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 -0.4351 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3181 0.9320 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 2.3645 -0.5182 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9783 2.1739 1.1923 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0155 0.2285 -0.9384 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3176 0.1226 0.7951 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4825 2.3410 0.7180 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1310 2.4843 -0.9915 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7595 0.2584 0.2868 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4631 0.4364 -1.4685 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6443 -2.6636 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9102 -3.6254 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8508 -2.2140 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 -0.6502 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 3.3007 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9238 2.4398 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0416 -2.4150 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5440 0.5142 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0115 -1.8662 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 29 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 24 1 0 0 0 0
7 29 1 0 0 0 0
7 53 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 19 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
30 55 1 0 0 0 0
M ISO 8 39 2 40 2 41 2 42 2 43 2 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
7-[1,1,2,2,3,3,4,4-octadeuterio-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
4.2 InChl
InChI=1S/C23H25Cl2N3O2/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/h3-9,16H,1-2,10-15H2,(H,26,29)/i1D2,2D2,10D2,15D2
4.3 InChlKey
CDONPRYEWWPREK-BQLKVSHCSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])C([2H])([2H])OC1=CC2=C(C=C1)C=CC(=O)N2)C([2H])([2H])N3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
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
