3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-2.4048 1.2825 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2052 2.5482 1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 1.1631 0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0822 0.1483 -0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5985 0.2149 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 1.5389 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 2.0560 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 1.1025 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 -1.2458 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 -0.6075 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 1.1502 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 1.7326 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 -2.0487 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 -1.7162 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 -0.5604 -1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3830 0.3170 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -3.3223 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 -2.9896 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -3.7928 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7186 1.8162 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3101 1.2129 -2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 0.4048 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 0.6471 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 2.2997 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 3.0186 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 2.2205 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -1.2905 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 1.8431 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -1.7039 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 -1.1225 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -1.2043 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4589 0.3594 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -3.9463 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -3.3585 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 -4.7846 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3481 1.5684 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 2.9049 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 1.4255 -2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 0.1234 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3115 1.6092 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
4.2 InChl
InChI=1S/C18H19NO2/c1-2-21-18(20)19-13-12-14-8-6-7-11-16(14)17(19)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3/t17-/m1/s1
4.3 InChlKey
DKKVDRQVNMALLN-QGZVFWFLSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC2=CC=CC=C2C1C3=CC=CC=C3
4.5 lsomeric SMILES
CCOC(=O)N1CCC2=CC=CC=C2[C@H]1C3=CC=CC=C3
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
