3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
2.3539 -3.4259 0.2514 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 1.9187 2.2275 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 5.8714 -0.2016 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 -3.5790 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 -2.8047 -0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 -0.8603 0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 -0.7621 0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1519 0.3211 -0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 -0.2124 0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 0.3915 -0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 0.5858 0.2584 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2602 -0.8280 0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7459 -0.0790 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 0.6243 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0436 -1.6996 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 -1.1661 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 -2.5190 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 -0.5914 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 -2.9184 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 -1.9550 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 -2.3945 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9892 -0.0636 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4002 -1.3365 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 1.8030 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 2.5335 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 2.4620 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 -1.6088 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 3.9049 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 3.8335 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 4.5549 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2323 1.3578 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9483 -1.0710 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3137 -0.3476 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 1.2004 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 1.0742 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 -2.4335 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -2.1929 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5171 0.5810 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 1.1509 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 -3.9790 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7041 0.7497 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 1.9109 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 4.4665 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 4.3397 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9891 -3.0234 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
3 30 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 45 1 0 0 0 0
6 27 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 16 1 0 0 0 0
9 18 2 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 32 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 17 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 42 1 0 0 0 0
28 30 2 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?
4.3 InChlKey
WVPSKSLAZQPAKQ-SOSAQKQKSA-N
4.4 Canonical SMILES
C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F
4.5 lsomeric SMILES
C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)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
