3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-1.7450 -2.6941 -0.4610 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 -2.2347 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5593 -1.2936 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9505 0.8257 -0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 -0.1553 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 0.4237 0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 1.5256 0.3276 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5586 -0.8747 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 1.1485 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 -0.9232 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 1.0353 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -0.3879 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 0.4807 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 0.6748 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9624 0.3705 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -1.6715 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -0.8341 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 -1.8991 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 2.8773 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -1.1079 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1845 1.2439 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 0.0432 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 3.4926 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 -0.0656 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -0.3643 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2120 -1.9029 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 1.5279 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 1.8753 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6033 -1.3795 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1399 -1.5719 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8721 0.4501 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 2.0432 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 1.6551 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5434 -0.0527 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1497 -0.2314 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3534 1.3792 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 -2.9086 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 2.8915 1.3465 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1367 3.5131 0.9676 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8008 2.1224 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 3.5493 -1.4582 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0177 2.9435 -1.1913 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4871 4.5134 -0.5389 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5339 -1.4052 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 44 1 0 0 0 0
4 24 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 15 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 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 17 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
M ISO 5 38 2 39 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(1,1,2,2,2-pentadeuterioethyl)quinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/i1D3,3D2
4.3 InChlKey
FHFYDNQZQSQIAI-WNWXXORZSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O
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
