3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.5922 -2.9200 0.5237 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 1.6844 -0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 -2.6160 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -1.7090 -0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 0.3607 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 1.2107 -0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 -0.3525 0.2181 N 0 0 2 0 0 0 0 0 0 0 0 0
5.3777 -0.0132 0.4187 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7462 2.6394 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 3.3614 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 3.7029 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 0.1789 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 -0.2044 -0.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4241 -0.9882 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 -0.0519 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 -0.6096 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 0.8929 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 0.4300 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 0.7118 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5635 -1.1553 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9539 -0.3347 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 -1.9185 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 -1.4693 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 -0.9626 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 -2.1960 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6476 0.7141 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4086 -0.4900 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 2.1039 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 2.9009 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 4.1205 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 2.8922 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9850 3.4124 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 4.6477 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 0.7775 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 -1.0259 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6317 -2.0223 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 -0.9860 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 0.5607 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 1.7516 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2438 1.7120 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 0.8482 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9952 -1.9110 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -0.3715 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 -1.1891 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9734 -3.2241 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4086 0.1276 -0.1855 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0533 0.8944 1.3409 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5385 1.6814 -0.1648 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1544 3.1941 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 1.7855 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 1.6926 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6878 -1.8514 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 23 2 0 0 0 0
4 27 1 0 0 0 0
4 52 1 0 0 0 0
5 27 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
M ISO 3 46 2 47 2 48 2
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(trideuteriomethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C20H24FN3O4/c1-11-9-23(7-6-22(11)2)17-15(21)8-13-16(19(17)28-3)24(12-4-5-12)10-14(18(13)25)20(26)27/h8,10-12H,4-7,9H2,1-3H3,(H,26,27)/i2D3
4.3 InChlKey
YDBVQXCJOKMPST-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1CN(CCN1C)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCN(CC1C)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
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
