3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
5.5137 0.3646 -0.8502 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 -0.4374 2.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 0.6120 -1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1080 1.2879 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5780 2.5075 0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3099 0.7350 0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7112 1.1677 0.5295 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 0.0506 -1.9354 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0103 -2.4071 -0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 2.4433 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 1.1636 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7715 2.1763 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 -0.0551 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 -0.1300 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4373 -1.2333 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7013 -1.2428 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 1.1909 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 0.0138 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -1.2324 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 -1.1973 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 1.4211 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8509 -0.6593 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 -2.6600 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 0.2702 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3286 -0.1653 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6602 0.2123 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0591 -1.4751 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6673 -0.7184 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2931 -2.0033 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 3.1285 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 2.9238 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3385 1.7907 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 3.1096 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 -0.6180 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -0.7436 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6898 -1.6227 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1975 -1.8877 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 2.1408 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 -2.1842 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4010 -0.6741 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 -2.1217 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8382 0.4107 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3757 -0.7475 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4426 -1.1783 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4946 -3.0677 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9833 -2.6780 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0556 -3.3283 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 -0.5544 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 -0.0006 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1817 -0.4569 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9179 1.2290 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0585 -1.8696 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7120 -0.4464 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0404 -2.7664 -0.4862 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 8 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 50 1 0 0 0 0
5 21 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 40 1 0 0 0 0
9 27 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide
4.2 InChl
InChI=1S/C20H25N3O5S/c1-20(2,25)14-29(26,27)22-17-6-5-16-12-23(9-7-15(16)10-17)19(24)13-28-18-4-3-8-21-11-18/h3-6,8,10-11,22,25H,7,9,12-14H2,1-2H3
4.3 InChlKey
QHHSCLARESIWBH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CS(=O)(=O)NC1=CC2=C(CN(CC2)C(=O)COC3=CN=CC=C3)C=C1)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
