3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-0.7325 2.9054 -0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -3.0456 0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 0.1403 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 -1.9954 -0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 -0.6349 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 0.5156 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0183 -0.4999 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 1.7670 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9983 -1.8862 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 0.3808 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -0.8704 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 0.7512 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 -2.0017 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8426 1.8824 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9521 -1.6470 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -0.9931 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 0.1426 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2906 3.6176 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 1.4714 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1783 1.2579 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 0.8687 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8638 -2.9751 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 2.8531 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 -2.1247 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9984 -1.3206 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 -2.3744 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -3.7929 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0652 -0.6713 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -0.0041 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3310 4.4537 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3081 2.9769 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 4.0177 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2801 1.5079 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 2.2959 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 1.6395 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-hydroxy-8-methoxy-5-methylnaphthalene-2-carboxylate
4.2 InChl
InChI=1S/C15H16O4/c1-4-19-15(17)10-7-11-13(18-3)6-5-9(2)14(11)12(16)8-10/h5-8,16H,4H2,1-3H3
4.3 InChlKey
GVOBJKJXYACWHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(C=CC(=C2C(=C1)O)C)OC
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
