3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
3.8694 0.3091 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5180 1.5574 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 -1.2566 0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -1.3735 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 0.1096 1.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0552 1.0994 -0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4053 1.3491 1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 -0.0722 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1405 0.2724 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 -0.2362 -2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 -1.2860 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -0.5637 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -2.0374 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 -1.3448 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 -0.5932 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 -2.0669 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2657 -0.1715 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 0.9329 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 -0.1063 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 2.1439 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 1.1047 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6381 2.2298 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 -0.7876 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 1.9729 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 2.2290 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 1.2241 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 0.8089 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 -0.1572 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 -0.5865 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 0.8682 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8452 -0.9059 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 0.5942 -3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5237 -0.7952 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0994 0.0062 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -2.6005 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4607 -0.0449 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 -2.6537 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 0.8860 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9235 -0.9811 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 3.0187 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1540 1.1715 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1776 3.1723 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
4.2 InChl
InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3
4.3 InChlKey
ZDOOQPFIGYHZFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1OCC(O1)COC2=CC=C(C=C2)OC3=CC=CC=C3
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
