3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
3.2599 0.0809 1.9590 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 0.3145 -0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 1.2322 2.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -1.0532 2.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 2.5504 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 -0.4466 1.8187 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3873 0.1322 0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2602 1.7148 -1.1306 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 -1.3614 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -0.9685 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 0.6722 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 -1.8724 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 -3.1693 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7992 -2.6584 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 0.4502 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -0.1639 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2083 0.7279 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -3.5623 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 1.8367 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 -0.2929 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4724 -0.0428 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 1.3301 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 1.4706 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5999 0.8292 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 -4.1359 -2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 -0.8948 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 2.2863 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7491 0.4068 -1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 1.5714 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7585 -0.7116 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 3.7274 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 0.2707 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -1.5680 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 -2.9904 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 -4.5717 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 -0.9675 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 -0.9546 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 1.9083 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 2.1621 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 -3.6252 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 -4.8889 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 -4.6464 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 -1.5930 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 3.1800 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 -0.1503 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 1.9200 -3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4099 -1.2601 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8152 2.5967 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2718 1.7251 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 4.1666 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 4.4766 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 3.4934 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
5 19 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
7 24 2 0 0 0 0
7 30 1 0 0 0 0
8 24 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 19 1 0 0 0 0
11 21 2 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 35 1 0 0 0 0
19 27 2 0 0 0 0
20 36 1 0 0 0 0
21 28 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 30 2 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1-aminoisoquinolin-6-yl)oxy-4-methylphenyl]-2-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
4.3 InChlKey
BWEJNHRMGZUMNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=CC=C2OC)OC3=CC4=C(C=C3)C(=NC=C4)N
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
