3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-2.4837 1.0816 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -0.9072 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1969 -0.4925 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9487 -0.2340 0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 -0.3490 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -0.9778 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 1.6361 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 -0.4345 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 -0.4286 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9538 0.5419 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 -1.3347 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1584 3.1456 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8495 -1.0701 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6785 -0.2985 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 0.6071 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 -1.2695 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 0.7840 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 -0.6185 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9703 -0.7692 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -2.0677 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 1.3335 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 1.3113 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9017 0.6544 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 -0.7034 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 1.2490 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 -2.1245 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 3.5223 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 3.4645 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9278 3.6067 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8153 -2.1617 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8659 -0.7318 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -0.8197 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 1.3859 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1243 -1.9814 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9702 0.6433 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4150 1.7848 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7664 0.6889 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 16 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,2-diethoxyethoxy)-4-methoxybenzene
4.2 InChl
InChI=1S/C13H20O4/c1-4-15-13(16-5-2)10-17-12-8-6-11(14-3)7-9-12/h6-9,13H,4-5,10H2,1-3H3
4.3 InChlKey
XWIJNGRJPFEZIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(COC1=CC=C(C=C1)OC)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
