3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-4.0182 1.6121 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 0.3947 -1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 3.0114 0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 2.5418 -0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 -3.0113 0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -1.5723 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 -1.7337 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6964 -0.6323 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 -1.0701 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 -0.8752 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 0.0929 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 0.5101 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 -1.7804 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 -0.1850 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3747 0.6808 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0446 -1.3359 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 0.2080 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 -2.1909 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 1.7447 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 1.5089 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 -3.2058 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 1.5329 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 3.7546 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 -0.9436 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 -2.5450 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 0.6514 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -2.6912 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 0.9125 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 -1.8819 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 0.0323 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0310 -2.4259 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -4.2383 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 2.4462 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9768 1.4731 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 2.1919 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 4.7441 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 3.2583 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 3.8769 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 35 1 0 0 0 0
5 7 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1,3-benzodioxol-5-ylmethyl)-7-methoxyisoquinolin-6-ol
4.2 InChl
InChI=1S/C18H15NO4/c1-21-17-9-13-12(8-15(17)20)4-5-19-14(13)6-11-2-3-16-18(7-11)23-10-22-16/h2-5,7-9,20H,6,10H2,1H3
4.3 InChlKey
PPHRHPXNZRPEGX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=CN=C(C2=C1)CC3=CC4=C(C=C3)OCO4)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
