3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.5953 -0.9602 -0.2193 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 -1.7722 0.9515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 -1.5211 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 -0.1076 0.0260 N 0 0 2 0 0 0 0 0 0 0 0 0
4.6999 0.8172 0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 -0.7758 0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 -0.3988 -0.9057 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4720 0.0941 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 0.6867 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 1.1551 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7495 -1.8073 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 0.2396 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -0.1313 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 1.5410 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 0.8751 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3310 2.5323 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 -1.4492 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 2.2041 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 0.4909 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7829 -1.7124 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 -0.3149 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -0.8518 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 0.4382 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1334 0.4509 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 1.6514 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 2.1350 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 1.2401 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 1.5544 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 -2.0034 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1523 -1.9529 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9825 -2.5717 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 1.8306 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 3.5612 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 -2.3000 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 2.9901 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 1.2164 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1252 -2.7233 0.6510 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 12 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 19 2 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 11 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 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
4.2 InChl
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
4.3 InChlKey
BDVFVCGFMNCYPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CNCCN1S(=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
