3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-2.2158 2.8021 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 2.5064 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 1.6429 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -0.4576 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5236 -1.3033 -0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 0.1901 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8742 -0.5195 -0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1367 -2.7097 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -3.8103 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -3.4281 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -0.2837 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 -0.9798 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 1.0447 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8314 -0.5409 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 0.4869 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 0.8634 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5924 -1.1331 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 0.2428 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 1.3649 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 2.0736 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 0.8399 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 -1.0860 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 1.7901 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8242 0.4043 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 -2.9178 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 -3.5655 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 -4.7488 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 -4.1116 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0870 -2.9555 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 -1.8325 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1920 -1.5351 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8371 0.3328 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6635 1.8992 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 -1.4756 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 -1.8630 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5828 1.4865 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0353 1.2454 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 -2.1018 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 -0.4993 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 3.0956 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8546 -0.4963 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 2.4190 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 1.7899 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 42 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 43 1 0 0 0 0
4 24 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 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 23 2 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-6-hydroxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H19N3O4/c21-15-7-11-13(8-14(15)19-5-3-18-4-6-19)20(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,18,21H,1-6H2,(H,23,24)
4.3 InChlKey
BHWPCJSQQBRNMN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)O)C(=O)O
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
