3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
2.8875 1.7248 0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 -2.7107 -0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 0.1234 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 -0.9960 0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 2.1576 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 0.5053 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 0.8682 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 -1.3696 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2652 -0.8656 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 1.3722 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 -0.5029 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8437 1.0309 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 0.5250 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 -0.6042 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 2.2688 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 -3.5271 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 -1.5024 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 2.4422 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3189 1.4170 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3910 0.7550 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 -0.3309 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8693 -1.5087 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 -0.8572 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 -1.9621 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 2.8605 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 1.4716 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 2.9235 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3464 -3.2950 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 -3.4831 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4532 -4.5626 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 24 1 0 0 0 0
5 12 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-hydroxy-3,5-dimethoxybenzoate
4.2 InChl
InChI=1S/C11H14O5/c1-4-16-11(13)7-5-8(14-2)10(12)9(6-7)15-3/h5-6,12H,4H2,1-3H3
4.3 InChlKey
WKUVKFZZCHINKG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC(=C(C(=C1)OC)O)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
