3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
4.7867 0.9254 -0.1052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 -1.8457 0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -0.9950 -0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 0.9376 0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 -3.1367 0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0
4.9515 -1.6363 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 2.0878 0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 -1.9452 -0.0283 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7829 1.1129 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 -0.2593 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 3.5007 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 1.6821 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 0.4178 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9860 -0.6664 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 1.4331 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 -1.2585 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 -0.9061 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1299 0.4362 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 3.9990 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 0.1776 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1023 -1.3706 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2518 -2.6903 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 4.0845 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 3.7238 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 2.5184 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 2.4648 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 -2.3011 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 3.4731 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 3.8581 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 5.0673 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4562 -1.4735 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 -0.5982 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 -3.0085 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8852 -2.6078 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -3.4683 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 7-chloro-1-ethyl-6-nitro-4-oxoquinoline-3-carboxylate
4.2 InChl
InChI=1S/C14H13ClN2O5/c1-3-16-7-9(14(19)22-4-2)13(18)8-5-12(17(20)21)10(15)6-11(8)16/h5-7H,3-4H2,1-2H3
4.3 InChlKey
FDZUDEZZPLTYAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)Cl)[N+](=O)[O-])C(=O)OCC
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
