3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
2.5964 -2.8575 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3159 2.8787 -0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4158 0.6138 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 -1.7789 -0.7125 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6954 -1.9390 0.1687 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4273 -0.7748 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -1.1075 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 -1.3160 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 0.2803 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 -0.2642 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4747 -0.8427 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8701 0.2756 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 0.1977 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 -0.3521 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4527 1.6746 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1062 0.6288 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5024 0.0050 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5885 1.0514 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8152 1.6296 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0057 0.4750 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0921 1.5222 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 -2.0150 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 -2.2904 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5683 0.0835 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 -0.3765 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 -1.6432 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 -1.0018 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 -1.7029 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 -2.1698 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 0.8314 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 0.8389 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 0.1033 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 0.5939 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 -1.7136 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5777 -1.1917 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 -0.2476 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5274 -0.3006 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 0.5872 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 1.0481 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -1.2255 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 -0.7206 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7881 2.2630 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5509 2.1761 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0506 1.4814 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9399 1.0255 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5811 -0.8043 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6570 -0.4401 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4141 1.5198 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5100 1.8475 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1713 -0.0317 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1037 -0.2865 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0492 2.2775 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0810 1.0541 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9810 2.0279 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2016 2.8571 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 19 1 0 0 0 0
2 55 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
4.2 InChl
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
4.3 InChlKey
PVMIAUUBHIBDJY-DLBZAZTESA-N
4.4 Canonical SMILES
CCCCCCCCCCCC1C(O1)CCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCCCCC[C@H]1[C@H](O1)CCCCC(=O)O
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
