3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
2.8152 -3.1102 -0.0395 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 -2.1812 -0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 0.0118 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 3.1177 1.4596 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 1.3879 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 2.4072 0.1926 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1422 0.8980 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 1.8283 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 -0.4740 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 -0.9638 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 -0.4895 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3321 3.4047 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 1.3614 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 -1.3821 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -1.3295 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 -0.1350 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 0.4566 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 -0.9134 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 -1.8148 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 -0.6202 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 -1.4602 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 1.9624 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 2.8848 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4430 4.0454 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 2.8935 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 4.0691 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 2.4271 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4070 2.4776 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 3.8455 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 -1.6068 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 0.5025 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 0.8210 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 -1.5986 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 -2.4669 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 -0.3475 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5280 -1.8384 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 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
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one
4.2 InChl
InChI=1S/C17H15ClN2O/c1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-11H,19H2,1H3/t11-/m0/s1
4.3 InChlKey
MZINZXIFJMLTOK-NSHDSACASA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)N
4.5 lsomeric SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)N
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
