3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-5.3893 -2.2248 0.1495 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 2.8511 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 1.2257 -0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4996 2.1718 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 1.7454 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 -0.1671 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 0.3108 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 -0.5978 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 1.6904 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 -0.1358 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 -1.9327 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 0.7266 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 -1.4670 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 -2.3641 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 0.0276 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 0.5190 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 -0.8864 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 -0.3950 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 -1.0978 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1784 3.1852 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 2.1874 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 1.8439 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 2.4066 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 -0.2418 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0113 -0.8472 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 0.5530 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -2.6447 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 -1.8042 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 -3.4007 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 0.1849 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 1.0613 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 -1.4270 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -0.5494 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
4.2 InChl
InChI=1S/C16H14ClNO/c17-15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2
4.3 InChlKey
AFLIBHSYRRBBBP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=CC=CC=C21)C(=O)C3=CC=C(C=C3)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
