3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.6346 -2.7256 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 -2.1534 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9322 -0.3431 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 -2.0670 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 3.3736 -0.7669 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 1.7616 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2620 1.5097 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 0.7824 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 1.0092 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 1.1125 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -0.5173 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0106 3.0218 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -0.3526 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 0.1442 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 1.9257 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7194 -1.4718 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 2.4140 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -1.1418 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 -0.8136 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 0.0952 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5981 1.4649 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8763 -3.6860 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 -2.7429 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0667 -0.5997 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 2.4424 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0137 0.8402 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 -0.8168 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 3.8186 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -1.0798 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 0.3916 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 2.9940 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 2.7338 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 2.1785 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -2.8879 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 -4.6433 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -3.8135 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 -3.3824 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 -3.8118 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4463 -2.6182 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -2.3001 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8830 -0.9483 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3859 0.3158 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 -1.3784 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
17 32 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3,4-dimethoxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
4.2 InChl
InChI=1S/C19H19NO4/c1-22-17-5-4-12(7-19(17)24-3)6-13-10-20-11-14-8-16(21)18(23-2)9-15(13)14/h4-5,7-11,21H,6H2,1-3H3
4.3 InChlKey
QOMKTLOMWTVQDX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)O)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
