3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-4.7403 0.5651 0.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 -1.6709 2.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0876 -0.3496 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 -0.0611 2.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 0.7942 -0.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3882 0.2115 0.9410 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5011 2.2380 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 -1.2427 1.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0626 2.4755 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 2.0960 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7094 -1.6675 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 2.3818 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 1.9784 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -2.5822 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 2.2752 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1672 -2.9789 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -2.7721 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 1.8566 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 -1.3062 -1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 -1.1559 -3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 0.3834 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3376 0.3012 -3.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0603 -1.7698 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 0.1590 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 0.8157 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 2.8650 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1898 2.5551 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -1.7934 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 1.8896 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 3.5329 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 2.6279 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 1.0252 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9944 -1.1826 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 3.4528 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 1.8526 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5014 -2.6393 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 2.5209 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 0.9103 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -3.0734 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 3.3491 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 1.7601 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 -2.4305 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -4.0411 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -3.3680 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 -3.1619 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8845 2.0923 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 2.4143 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 -0.9015 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -0.7155 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3089 -1.5702 -3.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6868 -1.7251 -4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 0.7506 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 0.3805 -4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9995 0.8819 -3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1044 -2.2337 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 -2.0864 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 -2.0872 1.1777 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 8 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 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 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 3 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 8-[3-(1-hydroxyoct-2-enyl)oxiran-2-yl]octanoate
4.2 InChl
InChI=1S/C19H34O4/c1-3-4-5-7-10-13-16(20)19-17(23-19)14-11-8-6-9-12-15-18(21)22-2/h10,13,16-17,19-20H,3-9,11-12,14-15H2,1-2H3
4.3 InChlKey
PDGUXIIVPKODNL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC=CC(C1C(O1)CCCCCCCC(=O)OC)O
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
