3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
-7.0679 -0.4663 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4714 1.1590 -0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 -2.4760 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -1.3267 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 -1.9825 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 -1.7741 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5326 -3.0956 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 -0.6378 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9929 -2.6669 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 -1.1484 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 3.4676 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 2.7367 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -2.0437 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6163 2.5888 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 3.6744 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7927 -0.0149 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -0.7209 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 1.5697 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 0.2475 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 2.9101 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -2.9339 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -3.2523 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -0.5663 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 -0.8424 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 -1.2117 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 -1.5098 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 -2.2202 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5531 -2.5635 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 -3.5417 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 -3.8947 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 -0.1610 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2867 0.1324 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -2.0353 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 -3.5600 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 -1.8768 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0855 -1.6240 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 4.0182 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 4.2238 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 2.1590 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 2.0136 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 -2.7116 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4636 2.1054 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 3.2326 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1637 4.4286 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 4.2075 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 -0.3531 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 1.9554 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7327 -0.0873 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 2.3954 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 2.1630 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 3.5967 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7042 0.2626 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 52 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10Z,12E)-octadeca-10,12-dienoic acid
4.2 InChl
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6+,9-8-
4.3 InChlKey
GKJZMAHZJGSBKD-MUIOLIGRSA-N
4.4 Canonical SMILES
CCCCCC=CC=CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C/C=C\CCCCCCCCC(=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
