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
-1.4560 0.8083 -1.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8647 -2.1205 -3.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 -2.1826 -3.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 2.2132 -1.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2659 1.5785 -1.9417 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7912 2.5601 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 1.2371 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2209 2.8904 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 2.3061 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 1.9857 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2285 2.0564 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8167 0.5290 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 0.6754 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 0.2129 2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0676 0.6775 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -0.3904 2.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 0.4475 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 -0.8869 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 0.1599 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 -2.3608 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 -2.8747 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 -3.2471 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 -1.3318 2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -2.6505 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 -2.2927 -2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 2.8441 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 1.7463 -2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 1.7851 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1926 3.4489 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 0.9959 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 0.3188 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 3.9267 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 3.3413 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1353 2.3187 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9100 2.9035 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 0.1814 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 -0.0347 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.0342 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0528 0.3048 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2146 0.4954 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 0.8861 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 -0.5347 3.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0739 0.4580 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3033 -0.3843 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 -0.5835 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 0.6969 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 0.5379 3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 -2.7221 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -2.0150 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 -3.7024 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -4.2957 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 -1.5187 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -1.7468 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -1.8815 2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -3.5630 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -1.8384 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7084 -1.8942 -4.1793 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 25 1 0 0 0 0
2 57 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 17 2 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
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z)-12-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-4,7,10-trienoic acid
4.2 InChl
InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-/t20-,21+/m1/s1
4.3 InChlKey
DCFKVKFLEPMEGT-VABGYXHOSA-N
4.4 Canonical SMILES
CCC=CCC=CCC1C(O1)CC=CCC=CCC=CCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C[C@@H]1[C@@H](O1)C/C=C\C/C=C\C/C=C\CCC(=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
