3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
1.6442 3.1517 -0.3312 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 -2.8802 1.5794 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9749 -2.2527 0.3579 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -1.5101 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 2.7425 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6231 1.7111 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1026 -0.2626 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 -1.0908 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 0.5809 -0.3242 N 0 0 2 0 0 0 0 0 0 0 0 0
5.4587 0.3276 -0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 -2.5251 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5747 -3.5687 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -3.2668 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -0.0303 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3195 -0.7976 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -0.2554 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4790 1.3068 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2550 0.8120 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 1.1134 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8554 0.3432 0.7221 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2238 0.4299 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 -0.3103 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 0.4303 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 1.5939 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 2.3755 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 2.1235 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 0.9774 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 0.5571 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 -1.8264 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0328 -2.7907 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 -3.3466 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5808 -4.5059 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5713 -3.9986 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 -2.7461 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 -1.6506 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0565 1.0379 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 2.1787 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -0.6890 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 1.4209 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 -0.1350 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 -1.3609 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -0.3061 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3394 -0.1856 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 3.4059 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 0.9880 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7745 0.4139 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0727 2.0109 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 -1.0305 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5930 1.8325 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 24 2 0 0 0 0
6 28 1 0 0 0 0
6 49 1 0 0 0 0
7 28 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 23 2 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
17 24 1 0 0 0 0
17 25 2 0 0 0 0
18 26 2 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 27 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
25 26 1 0 0 0 0
25 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
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(3S)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H20F3N3O4/c1-9-7-24(5-4-23-9)15-13(20)6-11-14(17(15)29-19(21)22)25(10-2-3-10)8-12(16(11)26)18(27)28/h6,8-10,19,23H,2-5,7H2,1H3,(H,27,28)/t9-/m0/s1
4.3 InChlKey
QBDBUKJBJJWZMG-VIFPVBQESA-N
4.4 Canonical SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2OC(F)F)N(C=C(C3=O)C(=O)O)C4CC4)F
4.5 lsomeric SMILES
C[C@H]1CN(CCN1)C2=C(C=C3C(=C2OC(F)F)N(C=C(C3=O)C(=O)O)C4CC4)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
