3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
6.1030 -2.0806 -0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 -2.0810 0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -0.1237 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3412 -0.1236 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 2.1697 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 2.1698 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 -1.7003 0.4197 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1267 -1.7002 -0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7792 -2.6044 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -2.6049 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 -0.2558 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 -0.2557 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 1.1487 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 1.1488 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 1.1489 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 1.1489 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 2.3568 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 2.3569 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 -0.0591 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 -0.0591 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1844 -2.1209 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1853 -2.1202 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1885 -2.2149 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -3.6556 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 -2.2156 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6282 -3.6559 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0960 0.2251 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 0.2495 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 0.2256 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2363 0.2491 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 3.3090 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 3.3091 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -1.0230 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1948 -1.0231 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
4.2 InChl
InChI=1S/C14H14O6/c15-13(19-7-11-5-17-11)9-1-2-10(4-3-9)14(16)20-8-12-6-18-12/h1-4,11-12H,5-8H2
4.3 InChlKey
NEPKLUNSRVEBIX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(O1)COC(=O)C2=CC=C(C=C2)C(=O)OCC3CO3
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
