3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-1.4767 -2.2727 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 1.1132 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 -0.0193 1.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2920 -0.5301 1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 1.1196 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 -1.1907 -0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9885 -1.6850 -0.7963 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2869 -0.9194 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 -1.6414 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 0.0055 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 -1.1642 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 0.0432 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 -0.4308 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 0.7721 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 0.5113 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 2.3547 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2394 0.4546 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 3.4794 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1030 -2.2862 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 -1.7316 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 -0.9180 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -2.6145 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -1.9041 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 0.2290 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 1.5157 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2517 2.3285 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4963 2.5101 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 -0.0406 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 1.2074 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7636 4.4457 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 3.5062 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 3.3282 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate
4.2 InChl
InChI=1S/C13H14O5/c1-3-15-12(14)13(2)11(18-13)8-4-5-9-10(6-8)17-7-16-9/h4-6,11H,3,7H2,1-2H3
4.3 InChlKey
BRILFEZHPXQINW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1(C(O1)C2=CC3=C(C=C2)OCO3)C
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
