3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-1.4248 -2.6386 -0.4226 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -2.4634 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 -0.0377 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0415 0.7063 0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 1.3790 0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -0.6881 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7448 1.2846 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 -0.6539 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 1.2490 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9333 -0.3502 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 0.3876 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 0.6631 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -0.9569 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 -1.6640 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -1.9722 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 2.7626 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 -1.3139 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 1.0146 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 -0.2176 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 3.5098 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -0.1655 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -1.7324 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1761 1.6085 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 2.0234 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 -1.3093 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2354 -1.0433 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5630 2.2657 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 0.6516 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0188 0.6903 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3408 1.6763 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -3.0037 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 2.8582 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7269 3.2755 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 1.8439 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 -0.4371 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7971 3.4935 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 3.0684 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 4.5554 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
4.2 InChl
InChI=1S/C15H18FN3O/c1-2-18-6-3-15(20)11-9-12(16)14(10-13(11)18)19-7-4-17-5-8-19/h3,6,9-10,17H,2,4-5,7-8H2,1H3
4.3 InChlKey
GGLTXLVORITVKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=CC(=O)C2=CC(=C(C=C21)N3CCNCC3)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
