3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-1.4686 2.9628 0.3522 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 2.4136 0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 1.2107 0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 -0.5501 -0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -1.3365 -0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 0.4281 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 -0.1140 -0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 -2.7257 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -3.8312 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 -3.3689 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 -0.2605 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 -1.0857 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 -0.8536 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 1.1297 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 1.0486 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 0.6389 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.4427 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5543 -0.7049 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7793 1.2151 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 0.1128 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 1.2900 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 1.9219 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 2.1314 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7340 -0.0270 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3293 -1.3970 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 0.1941 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 -2.9545 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 -3.5992 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 -4.7940 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1363 -4.0226 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 -2.8559 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 -1.9781 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 -1.2143 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 -1.6067 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2174 0.5886 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 2.1471 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 -1.4213 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 -1.7116 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 -0.0931 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 1.8919 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 1.6564 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 3.1403 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9051 0.6167 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2758 0.4214 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0639 -2.1067 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0289 -1.8144 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4226 -1.3239 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7944 1.2974 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 21 2 0 0 0 0
3 26 1 0 0 0 0
3 48 1 0 0 0 0
4 26 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 20 2 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
4.3 InChlKey
SPFYMRJSYKOXGV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)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
