3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.9332 -1.0989 1.5110 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -0.3172 2.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -2.4595 1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4181 0.7929 -1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0806 -0.2073 0.5939 N 0 0 1 0 0 0 0 0 0 0 0 0
3.3189 1.9842 -1.2838 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 1.8570 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4586 -0.8174 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 1.2614 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -0.4927 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 2.0460 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1278 0.8522 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4218 -1.1141 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 -0.1235 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 -2.1784 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 -0.2125 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 0.9993 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 -2.2600 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -1.2785 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 0.8423 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3223 1.9247 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 -0.4881 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -1.9077 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 1.6197 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 1.4881 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 -1.2729 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 -0.5276 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 3.0978 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 1.7427 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1893 1.1159 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9364 0.7196 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 2.8452 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 -2.9655 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 1.2348 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 -3.0911 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 -1.3613 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 2.7918 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 2.6027 0.3610 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 5 1 0 0 0 0
1 13 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 38 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 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one
4.2 InChl
InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
4.3 InChlKey
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=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
