3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.6586 -2.7643 -0.3775 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4669 2.4925 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 2.9204 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 1.3676 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 0.2208 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 1.3341 0.2673 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -1.4597 -0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 1.1786 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 0.2829 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 1.1454 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 0.2804 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7157 -0.2259 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 -1.0784 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 0.2846 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 0.7066 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 -1.5727 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 -1.9936 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 1.3042 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 -2.8718 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.4911 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 0.8211 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 -3.5818 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 1.7002 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1426 0.9353 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 2.1895 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 1.1904 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3826 -0.5750 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4172 1.9407 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 0.1942 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 -0.6968 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6547 0.4362 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6707 1.2981 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 1.7590 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 -3.0584 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -3.3968 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -2.9495 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 -0.9042 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 -3.1091 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -3.5692 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 -4.6265 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 3.5400 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 41 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 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 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
22 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
7-chloro-1-ethyl-4-oxo-6-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C16H18ClN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-14(12(17)8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
4.3 InChlKey
UMTPEXSEHSNOKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)Cl)N3CCNCC3)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
