3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-1.0592 1.9748 -0.4740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7349 3.0024 1.6314 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 -2.8150 0.6912 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -2.8103 0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 -2.1178 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0500 -0.0078 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7143 -0.2827 0.1499 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.8027 2.0279 0.4922 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 1.0220 -0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -0.2295 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 -0.0730 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0641 -1.2824 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 0.6005 0.8100 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6092 -0.5650 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 0.1627 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 -0.5720 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 2.4552 -0.7591 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6257 3.4603 0.3306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8667 3.4511 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 0.3940 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 0.0664 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 -1.8825 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -1.2678 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 -2.2349 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 0.6310 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7646 -1.6613 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 -0.6035 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2049 -0.8428 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9210 0.6577 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 -0.2100 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8479 -2.2320 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7588 -1.3534 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 0.4125 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 -1.6147 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 0.0752 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 0.9619 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 -0.6858 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6847 2.3000 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0697 2.2293 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2786 2.5958 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 4.2733 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 3.2490 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 4.2516 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 -3.2628 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 1.3803 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4047 -2.3174 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
3 22 1 0 0 0 0
4 26 2 0 0 0 0
5 28 1 0 0 0 0
5 46 1 0 0 0 0
6 28 2 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 38 1 0 0 0 0
8 39 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1
4.3 InChlKey
PNUZDKCDAWUEGK-CYZMBNFOSA-N
4.4 Canonical SMILES
C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F
4.5 lsomeric SMILES
C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)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
