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
2.1856 -3.3094 -0.3072 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 -2.3174 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9257 -1.0854 0.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 1.0150 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 1.2996 0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 -0.8688 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 1.3760 0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 2.6478 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 3.1766 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 3.7664 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 0.1422 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 1.1692 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 -1.1232 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 0.2010 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 0.0211 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 -1.2348 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -0.9574 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -2.2831 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 -2.1955 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4334 0.0692 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 0.3693 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 0.1216 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 2.8940 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 2.6150 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 3.7709 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8254 4.7551 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3864 3.5689 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 2.1139 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 1.1500 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 -3.2587 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 -1.7347 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 0.8294 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 1.0676 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9535 -0.3423 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -0.5694 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9066 -1.0912 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1463 1.8177 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1195 2.0268 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 36 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 22 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(2-aminoethylamino)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C15H16FN3O3/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22/h5-8,18H,1-4,17H2,(H,21,22)
4.3 InChlKey
ZYLULTURYPAERI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)NCCN)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
