3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
2.7814 2.5348 0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 1.6352 -0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5103 -0.4909 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 -1.2298 -0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 0.3779 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0335 -0.0274 0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -2.6218 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 -3.7511 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -3.3380 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -0.1920 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -0.9382 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 1.1212 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 -0.4167 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 0.6279 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -0.5904 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1258 1.4333 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 0.2679 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 1.4070 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1145 -1.1195 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4561 0.8322 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 2.1670 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 1.9158 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 0.3957 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 -2.8060 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 -3.5377 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -4.6852 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 -3.9963 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 -2.8765 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 -1.8019 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 -1.3931 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 -0.1024 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 -1.4455 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6968 1.9865 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 2.1439 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 -1.7501 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5648 -1.7529 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1585 1.6418 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 0.2606 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 3.1783 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 2.7456 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9130 -0.4158 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0716 1.7602 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 23 1 0 0 0 0
2 42 1 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 17 2 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H19N3O3/c21-16-13-4-3-12(19-7-5-18-6-8-19)9-15(13)20(11-1-2-11)10-14(16)17(22)23/h3-4,9-11,18H,1-2,5-8H2,(H,22,23)
4.3 InChlKey
IWQJEAWVHIBCDP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=C2C=C(C=C3)N4CCNCC4)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
