3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.2377 -0.3420 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 -2.6671 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1012 -1.0284 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 2.2990 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 1.0580 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 -0.1281 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 -0.2781 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 0.9701 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 -1.4471 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 -1.3773 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3898 -0.0320 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9440 0.8967 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 0.6200 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 2.3795 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 1.3311 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1195 0.4728 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 0.5104 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4905 0.2159 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 0.2535 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1603 0.1062 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -3.8130 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2108 1.9120 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 -2.2541 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 3.1540 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 1.4712 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 1.4979 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 3.3975 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0641 1.4375 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 0.5535 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 0.6206 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 0.1005 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9809 0.1674 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2276 -0.0942 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4765 -4.6944 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 -3.8631 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -3.8715 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 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 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 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
6-methoxy-7-phenylmethoxy-1H-quinolin-4-one
4.2 InChl
InChI=1S/C17H15NO3/c1-20-16-9-13-14(18-8-7-15(13)19)10-17(16)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,19)
4.3 InChlKey
OXRDTRDGXMHOOV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C=CN2)OCC3=CC=CC=C3
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
