3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
2.0742 1.4664 1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 0.7911 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1932 -1.5889 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 2.2043 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -0.1546 -0.5154 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9102 0.7800 -0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5592 0.0947 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -1.3039 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 -2.1368 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 -1.3068 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 0.8594 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 -1.9324 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 0.2085 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -1.1487 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 0.5013 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -0.3542 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 3.0206 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 1.5373 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6368 -2.8707 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8249 -2.6906 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -0.9903 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 -1.9552 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -3.0042 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3138 1.3456 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 -0.1920 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5978 0.8709 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 0.8639 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5478 -0.4467 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5568 -0.1892 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 3.9882 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 2.5800 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 3.1910 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol
4.2 InChl
InChI=1S/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3/t12-/m1/s1
4.3 InChlKey
PAPMYQLKLNRZIR-GFCCVEGCSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C(=C2[C@H]1O)OC)OCO3
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
