3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.5255 0.2975 -2.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 -0.1330 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -0.3617 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 -2.0288 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 -1.1536 1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -0.0458 -1.5981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6043 -0.5792 -2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 1.0193 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -0.9249 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 0.8195 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 2.2346 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 1.8353 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 3.2503 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6989 3.0506 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 -0.8208 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1297 0.1455 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 4.1362 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -1.3175 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 -2.5901 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2185 0.2872 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 -0.3214 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2853 -3.2856 1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 -3.5137 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 -1.6155 -3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -0.1771 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -1.4601 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 -1.6737 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 2.4072 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 1.6744 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 4.1921 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6561 1.1203 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 5.1242 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 4.1078 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 4.0283 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 -2.3138 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7061 -0.6735 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 0.6441 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9848 1.0004 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9271 -0.4465 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4375 0.4074 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2288 -1.2843 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 -2.6090 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -4.1668 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 -3.6107 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 -3.0280 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -4.4373 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -3.7804 -0.0752 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 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 22 1 0 0 0 0
19 23 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
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
4.2 InChl
InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3
4.3 InChlKey
OLARKEMZPWGFJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C2(CO2)COC(=O)C(C)C)OC(=O)C(C)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
