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
-0.5488 -2.0588 1.0703 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 -1.6871 2.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 -3.4423 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 2.4045 1.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3748 2.7552 -0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 -1.3893 0.5735 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4287 -1.8037 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 0.0822 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9293 -1.5381 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 0.6382 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 -0.1212 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6549 -1.1335 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 1.9461 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5021 0.4268 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9925 2.4862 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 1.7261 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 0.0623 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 -1.6201 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 0.7920 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 -0.8904 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 0.3157 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 2.0492 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 -1.2406 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 -2.8712 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 0.2868 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 0.6316 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -1.7526 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -2.2120 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 2.5501 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 -0.1569 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 3.4991 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 2.1450 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 0.4190 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 -2.5541 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 -1.2608 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0728 0.8684 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 3.2565 1.7335 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 6 1 0 0 0 0
1 12 1 0 0 0 0
4 22 1 0 0 0 0
4 37 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
4.2 InChl
InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
4.3 InChlKey
ZGVIUMKHTXKKOX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)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
