3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.0593 0.2174 1.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5592 -0.0736 -1.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -1.5106 1.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -1.8779 -0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 -0.1571 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 0.3897 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 0.6980 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0576 -1.6086 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 1.7743 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 2.0807 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 -0.5217 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6231 2.6165 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 0.6282 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 -2.3907 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 -0.4477 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 -0.2006 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7949 1.0021 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 -1.1722 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0509 1.2332 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -0.9413 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0469 0.2616 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 -2.0392 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 2.2122 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 2.7558 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 3.6931 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 0.7960 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 1.5426 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -3.4706 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 -2.5389 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 1.7853 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -2.1167 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 2.1695 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5628 -1.6976 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0248 0.4413 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
8 14 2 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-phenacyloxy-2H-isoquinolin-1-one
4.2 InChl
InChI=1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20)
4.3 InChlKey
JJWMRRNGWSITSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)COC2=CC=CC3=C2C=CNC3=O
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
