3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-2.8945 2.3509 1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8263 1.6151 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 -1.8188 2.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 0.8701 -2.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 1.3628 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -3.2929 -1.2841 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 -0.8686 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 -1.7246 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 -1.2384 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6895 0.3459 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 -1.4390 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6323 -0.3934 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 1.1779 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -0.6924 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 0.8091 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 -2.9063 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 -2.4526 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 -0.2613 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 -0.4647 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 0.4358 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 0.6824 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 0.2320 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 3.5032 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9874 1.4038 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 2.1722 -2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3426 0.5918 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9523 0.6625 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3941 -0.6724 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 -3.6046 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0831 -2.7969 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -0.4381 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 -0.8049 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 0.4216 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4705 4.3563 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 3.7169 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 3.3605 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 0.3936 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7499 2.1255 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7597 1.5622 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 2.3746 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 2.9299 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 2.2213 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6819 -0.1050 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1616 1.2758 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0697 0.0432 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 11 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6,7-dimethoxyisoquinolin-4-yl)-(3,4-dimethoxyphenyl)methanone
4.2 InChl
InChI=1S/C20H19NO5/c1-23-16-6-5-12(7-17(16)24-2)20(22)15-11-21-10-13-8-18(25-3)19(26-4)9-14(13)15/h5-11H,1-4H3
4.3 InChlKey
NRDWUOGHFQPELV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)C2=CN=CC3=CC(=C(C=C32)OC)OC)OC
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
