3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-0.1999 -3.0918 0.6137 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1421 0.8828 0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2439 -0.9544 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6784 -1.9382 0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 -0.6871 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9110 1.4687 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 -0.7221 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 -0.6173 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 1.5834 -0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 0.5009 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 -1.5499 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 0.1769 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 -1.8473 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -0.7595 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 0.4189 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 0.4161 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4845 -1.9620 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -0.8171 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6452 -0.2840 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8751 -1.9952 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 2.8517 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0818 -0.8836 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 1.4935 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.3822 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 3.5639 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4218 1.2970 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2702 0.4789 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8131 2.5946 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 0.9774 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 1.2134 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 -1.0046 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 -2.5012 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6429 -0.4230 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 1.1030 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 -2.3749 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -2.4948 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 1.3359 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 -2.9439 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 3.4990 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 2.7560 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 2.4499 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 2.9831 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 3.7408 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 4.5341 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3648 1.4460 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1660 0.5247 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7883 2.9408 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8559 2.4663 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0681 3.3721 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7645 -0.6610 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 27 1 0 0 0 0
5 50 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(4-ethoxycarbonylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H22FN3O5/c1-3-21-11-13(18(25)26)17(24)12-9-14(20)16(10-15(12)21)22-5-7-23(8-6-22)19(27)28-4-2/h9-11H,3-8H2,1-2H3,(H,25,26)
4.3 InChlKey
RSAMZLZRMSYMNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)OCC)F)C(=O)O
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
