3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
4.6991 0.5809 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -1.8431 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 -0.3346 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 -0.0521 -1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 0.5318 0.7958 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0137 2.0525 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 1.9612 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 1.0660 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 -0.1635 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6076 -0.4138 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 0.2642 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 1.3045 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -1.1456 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 0.3308 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 -0.8898 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 -0.0502 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8604 -0.6576 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5489 1.1871 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -2.7844 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2364 -0.9443 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 3.0753 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 1.8405 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 2.3578 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 2.5149 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 -1.4370 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 -0.5902 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3076 1.1516 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 2.2445 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 -2.0972 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9132 0.1877 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -1.5408 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 0.5475 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1628 2.1703 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5395 1.3166 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0299 -3.4711 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 -2.2757 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 -3.3621 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9405 -1.1955 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1964 -1.7760 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6175 -0.0760 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl)acetate
4.2 InChl
InChI=1S/C15H20NO4/c1-4-20-15(17)10-16-6-5-11-7-13(18-2)14(19-3)8-12(11)9-16/h7-9H,4-6,10H2,1-3H3/q+1
4.3 InChlKey
BAJJQIWKKRZASN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C[N+]1=CC2=CC(=C(C=C2CC1)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
