3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-7.3001 1.3008 -0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2970 1.3287 0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -0.6682 -0.0516 N 0 0 1 0 0 0 0 0 0 0 0 0
1.2012 -0.6632 0.0421 N 0 0 1 0 0 0 0 0 0 0 0 0
0.0022 -1.5000 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 -0.1914 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 -0.0572 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 -1.4204 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 -1.4555 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 0.8402 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 0.9728 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -0.6704 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 -0.6904 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 0.3839 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 0.4476 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8109 -1.0673 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 -1.1523 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 1.0488 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 1.1274 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1155 0.6529 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1164 0.6656 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0251 -0.4053 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 -0.4741 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4082 0.8445 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4231 0.8023 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 -2.1917 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 -2.1347 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 -1.0272 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 0.2922 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 -0.8250 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 0.4627 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 -2.3779 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 -1.6340 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 -1.7706 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 -2.3578 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 1.7763 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8242 1.0520 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1830 1.8609 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 1.2836 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7543 -1.8955 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -2.0439 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0688 1.8785 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 2.0203 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8584 -0.7671 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8944 -0.8897 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6778 -0.1868 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2315 0.9775 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2662 1.4721 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6857 -0.1998 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2728 0.8317 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2750 1.4533 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
16 40 1 0 0 0 0
17 23 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
4.2 InChl
InChI=1S/C21H26N2O2/c1-24-20-5-3-18-13-22(9-7-16(18)11-20)15-23-10-8-17-12-21(25-2)6-4-19(17)14-23/h3-6,11-12H,7-10,13-15H2,1-2H3
4.3 InChlKey
OEENWGJJSQGRID-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(CN(CC2)CN3CCC4=C(C3)C=CC(=C4)OC)C=C1
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
