3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
1.0510 -3.1394 0.5782 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 0.7297 -0.6992 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 1.5511 0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8512 -2.5262 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 -1.3884 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3071 0.5782 -1.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 1.2489 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 -0.6098 0.8110 N 0 0 1 0 0 0 0 0 0 0 0 0
5.6069 0.6647 -3.2955 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 2.6676 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 3.6036 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 3.1716 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 0.1502 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 1.0108 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -1.1679 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 0.3188 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 -0.7848 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 -0.5139 2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 -1.1464 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 -0.1948 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 0.2615 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 -1.3954 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -0.3410 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 -0.4319 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1052 -2.2729 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 -2.0767 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 0.1093 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6861 -0.2623 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 0.0420 -2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 2.1439 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6632 3.0778 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 4.6221 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 3.2250 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 2.5514 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 3.9397 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 1.9176 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 -1.5221 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 0.0028 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 -1.0574 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -2.2153 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 0.2636 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 1.3079 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1771 -1.3468 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 0.2662 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -3.2888 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 0.5622 -2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5103 -0.9995 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3598 1.9618 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 1.7430 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1022 3.2221 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1652 -1.4697 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5113 0.2022 -3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 1.6393 -3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 22 2 0 0 0 0
5 28 1 0 0 0 0
5 51 1 0 0 0 0
6 28 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 29 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 20 2 0 0 0 0
14 36 1 0 0 0 0
15 22 1 0 0 0 0
15 25 2 0 0 0 0
16 17 1 0 0 0 0
17 26 2 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 29 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)/b16-11+
4.3 InChlKey
VMKVDAAFMQKZJS-LFIBNONCSA-N
4.4 Canonical SMILES
COC1=C2C(=CC(=C1N3CCCC(=C(CN)F)C3)F)C(=O)C(=CN2C4CC4)C(=O)O
4.5 lsomeric SMILES
COC1=C2C(=CC(=C1N3CCC/C(=C(/CN)\F)/C3)F)C(=O)C(=CN2C4CC4)C(=O)O
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
