3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-7.4666 -0.6227 -0.7146 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 1.3101 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 -3.6411 1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 -4.7473 -1.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 0.6953 2.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 3.6548 -0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 0.0961 0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -0.2391 1.1666 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2199 -1.4370 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 -0.0244 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 -1.4638 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 -2.0002 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 0.9941 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 -2.0085 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -3.1173 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 0.5918 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 -3.1118 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 -3.6655 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 1.0168 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 1.8946 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 0.1007 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 2.3348 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5669 2.6967 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 1.6743 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 0.5053 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 2.7394 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 -3.1193 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -6.0341 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3270 1.8247 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 3.2899 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 2.2675 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5423 3.0753 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 4.4695 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7466 -0.5098 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 0.2689 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9773 0.6613 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 -2.1021 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2797 -1.5133 -2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 0.7642 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 1.8476 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -1.5938 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 -3.5626 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 -0.9273 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 3.0547 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 2.9120 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 1.0449 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3994 3.7667 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 -3.2902 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -2.0494 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0796 -3.6401 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 -6.1719 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 -6.1627 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3136 -6.7909 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2167 2.1541 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1662 3.9108 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 2.0964 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2256 4.8479 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5993 5.3417 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3879 3.8869 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 16 2 0 0 0 0
6 32 1 0 0 0 0
6 33 1 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 13 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 30 1 0 0 0 0
23 45 1 0 0 0 0
24 31 2 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
4.2 InChl
InChI=1S/C26H26ClNO5/c1-30-20-7-9-21(10-8-20)33-16-23-22-15-25(32-3)24(31-2)14-17(22)11-12-28(23)26(29)18-5-4-6-19(27)13-18/h4-10,13-15,23H,11-12,16H2,1-3H3
4.3 InChlKey
VYMILMYEENZHAR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OCC2C3=CC(=C(C=C3CCN2C(=O)C4=CC(=CC=C4)Cl)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
