3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
0.3519 -1.7601 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 1.4419 0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -1.9710 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 1.6051 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 -2.5025 0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 0.1947 2.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -0.2912 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 0.8593 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -0.1855 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 2.1153 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6317 -1.6173 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 0.7819 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2785 -3.0246 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 1.4385 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 1.0707 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 2.2211 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -2.9909 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 2.2141 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 -1.8791 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1199 2.2796 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 -1.0737 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 3.0211 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 -3.1975 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 -3.8180 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 1.9012 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 0.4010 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 1.1530 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 3.1990 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -2.7650 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 -3.9606 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 2.2180 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6347 3.2460 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 -1.6062 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 -2.8249 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -1.0979 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 2.2448 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 3.3179 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 1.7721 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 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
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(2-methoxyethyl) benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3
4.3 InChlKey
HSUIVCLOAAJSRE-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 桂枝 |
Cassia Twig |
Ramulus Cinmomi |
| 麻黄 |
Ephedra |
Herba Ephedrae |
7. 相关靶点
8. 相关疾病
