3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
4.8189 -0.4196 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -0.2387 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -1.4669 0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 3.1483 -0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 -0.3451 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4755 0.8884 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 -0.4591 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2567 2.1642 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3422 0.7725 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 2.0475 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -1.4757 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6171 -0.2652 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 0.9240 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 -0.0477 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 -1.0073 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 -2.8223 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1550 0.4574 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 -0.4527 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 -3.5583 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 2.1563 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 -1.3227 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 -0.5969 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 2.9857 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 2.4325 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 0.7831 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 0.7259 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 2.0391 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 2.9240 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 -1.0097 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 0.6679 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1977 -0.9598 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 -2.0573 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 -3.4296 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -2.7634 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 1.4710 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 0.4906 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -1.0932 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1186 0.5555 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9130 -3.0080 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6488 -4.5414 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 -3.7108 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 2 0 0 0 0
3 12 1 0 0 0 0
4 20 3 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
4.2 InChl
InChI=1S/C16H21N3O/c1-2-15-13-6-4-3-5-12(13)14(11-17)16(18-15)19-7-9-20-10-8-19/h2-10H2,1H3
4.3 InChlKey
IPMSLSGLVYALQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC(=C(C2=C1CCCC2)C#N)N3CCOCC3
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
