3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
1.3669 2.3837 1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 1.5761 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 -2.1653 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -3.1148 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 1.4155 1.1055 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3661 2.5369 0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5719 1.5016 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 1.0547 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1902 2.2062 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -0.4078 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8400 -0.8282 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 2.2454 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 -0.4727 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 0.9793 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 1.9756 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 -0.8806 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 1.8884 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 -2.3453 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -2.2724 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 -2.7917 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0413 -1.9852 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 -2.4993 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 0.4113 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9473 3.3627 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 0.8798 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 2.5277 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0871 1.6946 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4257 1.1933 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 1.9088 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 -1.0518 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 -0.5615 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9180 -0.7101 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -0.1783 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 2.5392 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 -0.6442 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 -1.1265 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6999 1.1810 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5694 1.1189 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 -0.6892 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 -0.2493 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 2.9936 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 1.8539 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 -2.9899 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6112 -2.5238 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 -2.9529 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 -2.5527 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 -2.4160 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0919 -3.8478 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 -2.7584 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 -2.0228 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1188 -0.9383 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 -2.4882 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 19 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
4.2 InChl
InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+
4.3 InChlKey
RCMABBHQYMBYKV-BUHFOSPRSA-N
4.4 Canonical SMILES
CCCCCC1C(O1)C=CC(=O)CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCC1C(O1)/C=C/C(=O)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
