3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
2.1970 -1.4052 0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 1.3386 0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 0.3305 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8537 -1.8808 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1575 -0.5375 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 0.8392 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -0.1580 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1381 -1.0361 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 1.7175 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 1.2189 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 -2.3430 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 2.1317 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 -0.6774 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8931 -2.6606 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 1.9883 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 -0.0554 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 1.1892 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 -2.1101 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 2.7926 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 1.9399 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 -3.2557 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 -1.9387 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 1.8125 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 3.1792 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 -3.3888 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4717 -1.7526 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2527 -3.0639 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 2.5945 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 2.2980 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 0.9424 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 -0.6810 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1611 -0.6237 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 0.9304 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 1.8334 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3828 1.7770 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 13 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3,4-diethoxybenzoate
4.2 InChl
InChI=1S/C13H18O4/c1-4-15-11-8-7-10(13(14)17-6-3)9-12(11)16-5-2/h7-9H,4-6H2,1-3H3
4.3 InChlKey
UWWIFSJMLYCVGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=C(C=C1)C(=O)OCC)OCC
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
