3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.6359 2.4748 -1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6833 1.5250 0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 -1.5138 -2.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 1.4785 0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -2.8854 0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 -0.8231 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 -1.3093 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 -1.6528 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 0.4525 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4835 -0.5029 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5507 1.2399 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5783 0.7632 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2310 -2.5830 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 -1.2550 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1008 -0.5337 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -3.3177 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 -0.2173 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -0.1740 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 0.4589 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 0.5024 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 0.8188 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5419 2.8889 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 2.3948 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3651 1.7700 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 0.7903 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -0.8620 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0044 -2.9986 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 -4.3090 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 -0.4822 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 -0.4078 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 0.6733 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 0.7804 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 3.8927 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.2476 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6154 2.9745 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 2.9387 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8268 3.1189 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 1.8189 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2968 2.2962 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 0.8551 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 2.4460 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 8 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 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
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6,7-dimethoxyisoquinolin-1-yl)-(4-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C19H17NO4/c1-22-14-6-4-12(5-7-14)19(21)18-15-11-17(24-3)16(23-2)10-13(15)8-9-20-18/h4-11H,1-3H3
4.3 InChlKey
UZNKGMPIZWBDHA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)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
