3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-1.1771 3.0738 -0.7777 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4015 0.8848 1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4481 0.0359 0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 1.1818 -0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 -0.8578 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 0.4543 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0696 -0.2607 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 0.7436 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 -1.1257 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -0.0852 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 -1.8567 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -1.5581 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 -0.3015 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 1.4204 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 0.4038 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9172 1.3837 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4120 -1.0016 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -1.2146 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 0.1957 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2415 -1.4226 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 -0.7176 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7992 0.6241 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 1.7565 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4208 -2.1274 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 -2.8767 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3064 -2.3735 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 1.1166 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6550 1.7116 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5114 2.0893 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 1.4525 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3789 -1.8062 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2417 -1.4168 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4376 -0.6158 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.7705 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 -2.1329 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1534 -0.9275 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3105 1.2575 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1776 0.9082 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0382 -0.4143 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 10 2 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-chloro-3-(3-methoxyphenyl)-N,N-dimethylisoquinolin-7-amine
4.2 InChl
InChI=1S/C18H17ClN2O/c1-21(2)14-8-7-12-10-17(20-18(19)16(12)11-14)13-5-4-6-15(9-13)22-3/h4-11H,1-3H3
4.3 InChlKey
PWZASFAKHILLCK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(N=C(C=C2C=C1)C3=CC(=CC=C3)OC)Cl
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
