3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
4.7777 0.6283 -0.3849 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 -1.9924 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7507 -1.2012 -0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 0.8971 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3102 -3.3553 0.3569 O 0 5 0 0 0 0 0 0 0 0 0 0
4.9207 -1.9020 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 1.8651 -0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -2.1862 0.1412 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0858 3.2867 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 4.3573 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 4.0196 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 0.8742 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5607 1.4988 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4229 -0.4697 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 0.2580 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 1.1754 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -0.8362 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -1.4713 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 0.1750 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 -1.1443 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 0.0510 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 -1.5563 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 -2.9716 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 3.5140 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 4.0805 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 5.2945 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 4.7322 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 3.5438 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2473 2.3332 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 2.1828 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0807 -2.4949 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4852 -1.4920 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7166 -0.8664 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3542 -3.2767 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9429 -3.0555 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7144 -3.6706 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 17 2 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 21 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 12 1 0 0 0 0
7 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 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-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
4.2 InChl
InChI=1S/C15H13ClN2O5/c1-2-23-15(20)10-7-17(8-3-4-8)12-6-11(16)13(18(21)22)5-9(12)14(10)19/h5-8H,2-4H2,1H3
4.3 InChlKey
OKTIGDGVVZJJRI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)[N+](=O)[O-])Cl)C3CC3
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
