3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.7477 -1.0835 0.3600 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 -1.8880 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 -1.6350 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 -0.2876 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 0.5297 -0.7092 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5536 -0.6805 -0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 0.4909 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 -1.1185 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 1.3493 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 -0.2232 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 0.1696 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8488 -0.1465 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 1.4564 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 0.9002 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 2.4877 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 -1.4486 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 2.2141 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 0.5701 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 -1.6568 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -0.2078 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 1.1385 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 -1.6160 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 -1.8875 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 2.1106 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 1.8780 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5793 -0.8426 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 0.4700 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6789 1.1332 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 1.7064 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 3.5039 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 -2.3258 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 3.0306 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8969 1.3286 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -2.6536 -0.7282 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 4 1 0 0 0 0
1 11 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-piperazin-1-ylsulfonylisoquinoline
4.2 InChl
InChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13/h1-5,10,14H,6-9H2
4.3 InChlKey
UPTYCYWTFGTCCG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
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
