3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
8.1453 1.1030 1.7726 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9927 2.2300 -0.0495 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 2.8920 -1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7597 2.9867 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 1.0347 -2.8408 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.2812 -0.4363 -2.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6039 -1.9039 2.4128 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.6228 -2.5734 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 1.2050 -0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8433 -0.1474 -0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 -2.3396 -0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 0.2644 -2.0411 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.1869 -1.8269 1.2318 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.2642 0.3277 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5475 1.8679 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -0.7533 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 0.8057 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 -0.8607 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 1.0230 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 -0.3754 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 -2.0782 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7328 0.1826 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4041 -1.1580 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 0.9190 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2974 0.8533 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 -2.7725 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7113 -0.7617 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6923 -0.0252 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 -0.8656 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5945 -0.6751 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 1.3117 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6511 0.5464 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1298 -0.1726 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 0.9337 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 2.4960 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 2.5052 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 -1.3393 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 -1.4346 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 1.3035 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0697 0.2621 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 -2.4828 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 1.5555 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 1.4725 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 -3.7292 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0868 -1.4079 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 -0.0786 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5020 -1.2676 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5260 2.2638 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
5 12 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 23 2 0 0 0 0
11 26 1 0 0 0 0
12 22 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
23 30 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 31 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
30 32 2 0 0 0 0
30 47 1 0 0 0 0
31 32 1 0 0 0 0
31 48 1 0 0 0 0
M CHG 4 5 -1 7 -1 12 1 13 1
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline
4.2 InChl
InChI=1S/C19H16ClN5O6S/c20-13-1-3-15-16(11-13)21-6-5-17(15)22-7-9-23(10-8-22)32(30,31)19-4-2-14(24(26)27)12-18(19)25(28)29/h1-6,11-12H,7-10H2
4.3 InChlKey
PDQVZPPIHADUOO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=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
