3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 79 0 0 0 0 0 0 0999 V2000
0.4558 -1.0010 -3.5736 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 -0.1012 -2.2961 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0593 -2.2191 -2.7536 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6895 -0.4034 1.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 -3.7280 -1.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 -1.7305 0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 -1.6259 0.6716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 -1.8341 -0.4693 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7890 0.5620 2.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 4.4493 1.1266 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -0.4465 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 -2.9373 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 -0.4450 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -2.8925 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -1.7532 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 -1.5074 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 -1.4877 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 -2.0258 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -1.8066 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -1.5342 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 -2.0524 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8227 -2.7624 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1181 -0.9175 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 -1.2131 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 0.3721 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4384 -1.3172 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 -2.9266 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0443 -2.4421 2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 1.0394 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 1.0826 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0180 -2.4664 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 -3.1884 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 2.3179 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2114 -0.5645 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 2.2648 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 2.9018 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9662 2.9792 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 2.8108 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 3.8020 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 3.4630 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 4.2840 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 3.3130 -2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 4.9320 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 3.9726 -2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 4.7832 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 -0.2953 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 0.3936 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 -3.8357 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 -3.0075 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 0.4743 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.4735 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -2.9540 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 -3.7572 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 -2.2149 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 -1.3387 -2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9228 -2.2719 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1168 -3.3837 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 -3.3061 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7914 -1.8314 3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5068 -3.3657 3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7960 -1.9012 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 0.6560 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0660 -2.6981 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 -4.0311 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2315 -0.8460 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 2.7636 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8278 3.8705 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 2.2028 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 3.9747 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 2.6793 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 5.5724 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 3.8537 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 5.3016 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 17 2 0 0 0 0
5 27 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
9 29 2 0 0 0 0
9 34 1 0 0 0 0
10 39 2 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 54 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
26 34 2 0 0 0 0
27 32 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 35 1 0 0 0 0
30 33 2 0 0 0 0
30 62 1 0 0 0 0
31 32 2 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 65 1 0 0 0 0
35 36 2 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
41 43 2 0 0 0 0
42 44 1 0 0 0 0
42 70 1 0 0 0 0
43 45 1 0 0 0 0
43 71 1 0 0 0 0
44 45 2 0 0 0 0
44 72 1 0 0 0 0
45 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
4.2 InChl
InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
4.3 InChlKey
AKCRNFFTGXBONI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C(=O)C=CC4=CN=C5C=CC(=CC5=C43)C6=CC7=CC=CC=C7N=C6)C(F)(F)F
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
