3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
-3.4821 1.3566 0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -1.4481 -2.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 -1.2053 0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 -0.0109 0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4044 0.7558 -0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9913 -0.9743 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 0.5674 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 -2.3577 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 -3.3576 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 -2.9169 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5635 1.6158 -2.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1110 -2.6580 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8777 2.7162 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5490 -2.1625 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 3.0476 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 2.5525 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -1.9983 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3218 2.8685 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7396 2.3825 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -1.5038 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1563 2.7304 2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 -0.2384 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1282 1.0404 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -0.5603 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 -1.0841 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 0.4772 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 -0.3911 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 -2.7555 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 -2.2850 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 -3.5119 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 -4.3263 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -2.0272 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0801 -3.7043 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 1.4562 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 -1.9114 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1171 -3.5837 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 3.4087 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 -1.2050 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -2.8683 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 2.6605 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 4.1387 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 3.0088 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 1.4679 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 -2.9634 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 -1.2787 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 3.9507 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 2.3928 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 1.2965 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 2.8370 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 3.8134 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 2.2661 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 2.3721 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 -1.1376 -2.0543 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 20 1 0 0 0 0
2 53 1 0 0 0 0
3 20 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 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m0/s1
4.3 InChlKey
FBUKMFOXMZRGRB-SQGUUQMOSA-N
4.4 Canonical SMILES
CCCCCC=CCC1C(O1)CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C\C[C@H]1[C@H](O1)CCCCCCCC(=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
