3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
4.9553 -2.1378 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 -0.4010 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 1.3381 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 0.0048 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 0.5096 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 -0.5137 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -0.8999 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 2.2491 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 1.7269 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -0.0029 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 1.8340 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 0.8013 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5606 -1.5140 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 0.5367 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 -1.0390 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 0.0398 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 -1.5357 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 -0.9964 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 -1.9343 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 3.2873 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0978 2.7537 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 2.5400 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 1.1175 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 -2.2840 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4365 -1.0367 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1012 1.3408 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 -1.4703 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 0.4587 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 -2.3421 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0940 -1.3833 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6506 -2.7802 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 31 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 4 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 12 2 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-phenylquinolin-7-yl)methanol
4.2 InChl
InChI=1S/C16H13NO/c18-11-12-6-7-14-8-9-15(17-16(14)10-12)13-4-2-1-3-5-13/h1-10,18H,11H2
4.3 InChlKey
CHBAQKQRKRDVHE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)CO)C=C2
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
