3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
2.8803 0.2983 -1.4939 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 1.6191 -1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8514 -0.6870 -2.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -0.2849 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 -2.3551 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 -0.4759 -0.6702 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 -1.2844 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 -0.0920 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 -2.5878 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 -1.4381 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 0.7768 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 0.6601 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 1.7579 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 1.9406 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 0.4716 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 1.6410 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 2.9286 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 3.0180 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 -0.5483 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8622 -0.3738 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -1.7448 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 0.4906 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 -2.2731 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2528 -0.0378 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3891 -1.4197 1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3172 -0.8888 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 -1.4959 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 0.5230 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 0.4365 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -3.0719 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 -3.2784 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3146 -1.2778 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 -1.8884 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9113 -3.2424 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 2.0192 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 2.4706 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 3.7778 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 3.9236 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 -1.4956 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -2.4242 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 1.5682 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8586 -3.3490 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 0.6265 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9887 -1.8310 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
6 12 2 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
4.2 InChl
InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
4.3 InChlKey
JJZFWROHYSMCMU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=CC=CC3=CC(=CN=C32)S(=O)(=O)C4=CC=CC=C4
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
