3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.0791 -2.6937 -0.0850 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 -2.2792 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 -1.2745 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6504 0.7390 -0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 -0.1087 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8370 0.5585 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 1.5491 0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 1.0629 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 -0.5571 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0595 0.8833 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3420 -0.6789 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -0.3586 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 0.4989 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 0.7101 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -0.8393 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 -1.6653 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 -1.9103 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 2.9252 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 -1.1320 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 1.2494 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 0.0260 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 3.3940 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -0.0990 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 1.9642 0.1966 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0357 1.2091 1.7521 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7623 0.1674 -1.8710 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5403 -1.5260 -1.4418 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1864 0.0954 1.8923 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4458 1.8101 1.5771 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9372 -0.9059 -1.5477 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4773 -1.5144 0.0418 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8161 0.4387 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 1.7164 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 -2.9377 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 3.0347 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 3.5936 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 2.1341 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 3.3675 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 2.7988 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 4.4300 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2254 -1.3952 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 41 1 0 0 0 0
4 23 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 32 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
M ISO 8 24 2 25 2 26 2 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-6-fluoro-7-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/i3D2,4D2,5D2,6D2
4.3 InChlKey
OGJPXUAPXNRGGI-SQUIKQQTSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC)F)([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
