3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.5941 -2.1391 0.7648 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 2.2568 0.0477 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9128 2.5862 -0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 1.7831 -1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0706 0.1645 0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1301 -1.3323 0.3944 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -0.3892 0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2214 0.0533 -0.5669 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 3.2088 -0.3335 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 -2.7739 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -3.6208 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 -3.8064 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 -0.4384 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 -0.7358 -1.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6120 1.0683 0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2424 -1.4157 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 0.3987 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 0.0504 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.8524 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 0.9267 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -0.8572 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 1.8351 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 0.4181 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 1.3924 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 1.4164 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 -1.7783 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 1.8337 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 0.7469 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 -2.9793 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4885 -4.3968 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -3.2173 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 -3.4943 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 -4.6964 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6364 -0.0655 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 1.7818 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -1.9662 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 -2.1506 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2320 -0.2742 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 1.1413 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 -1.6194 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -0.5721 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 -1.3002 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4911 -2.4787 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 -2.3596 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 2.6238 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 1.1753 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3987 2.3084 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 3.5926 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 3.8197 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2132 2.0340 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
3 25 2 0 0 0 0
4 28 1 0 0 0 0
4 50 1 0 0 0 0
5 28 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 41 1 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 20 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
4.3 InChlKey
DZZWHBIBMUVIIW-DTORHVGOSA-N
4.4 Canonical SMILES
CC1CN(CC(N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)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
