3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.6457 -1.3005 -0.9132 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 3.2388 0.3560 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 1.8623 0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2900 0.5882 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1739 -1.6278 0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0328 0.9928 -0.5632 N 0 0 3 0 0 0 0 0 0 0 0 0
5.7659 -0.7088 1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1733 -1.4859 -0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 0.7871 -0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0583 1.3346 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0331 0.1602 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 1.8772 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 -0.1965 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 0.9542 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 -0.2332 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 2.0977 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -0.3071 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8694 -1.6589 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 0.8700 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 2.0599 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 0.8602 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5313 -2.7069 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 -1.4673 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1211 -2.2035 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 -0.4156 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5767 -2.7883 -2.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 -0.5830 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 1.6341 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 0.5309 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 2.1069 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 -0.8767 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 0.1831 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 2.9077 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 1.8529 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4236 0.3071 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 -1.0286 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9715 0.0635 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6448 -2.5006 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7871 -1.1808 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8052 2.9633 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 -2.8806 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -3.5724 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 -2.4239 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3862 -1.4010 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2353 -2.7166 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9471 -2.9218 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 -2.7420 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 -1.9671 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 -3.7305 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2546 0.5156 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 21 2 0 0 0 0
4 27 1 0 0 0 0
4 50 1 0 0 0 0
5 27 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H23F2N3O3/c1-3-22-8-11-5-6-24(9-11)17-14(20)7-12-16(15(17)21)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27)
4.3 InChlKey
BAYYCLWCHFVRLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CC)F
4.5 lsomeric SMILES
-
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
