3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-4.4594 2.3988 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9800 0.5737 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7295 1.5054 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8006 -0.5707 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 3.0991 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 2.1886 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 -1.9940 -0.6769 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5074 -0.5927 -0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9954 -0.3362 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 -2.9470 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -0.1452 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 -1.4075 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 -2.8333 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 0.9834 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -0.2753 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -2.2895 -2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 -1.1557 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 1.1924 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 0.1522 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 0.7834 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 -1.4866 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 0.5934 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 -0.5921 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 1.9990 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 -1.6530 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 2.0480 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 0.7613 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 0.0239 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 -3.9734 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -2.8006 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 -0.7206 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 0.8881 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 -3.3047 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 -3.3842 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 1.8201 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 -3.3255 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 -2.1346 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 -1.6574 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9624 -1.9671 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 -2.3072 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 -2.5841 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1713 2.4905 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4447 2.3336 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6698 1.3072 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 0.6893 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 3.9463 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 26 1 0 0 0 0
5 46 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 41 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
4.2 InChl
InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8,14H,4-6,9-10H2,1H3,(H,22,23)/t14-/m1/s1
4.3 InChlKey
MVXPONFJJHYSIL-CQSZACIVSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)C(=O)O)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C=C2[C@H]1CC4=C(C5=C(C=C4)OCO5)C(=O)O)OCO3
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
