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
-2.6331 -2.6298 1.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 -2.3267 -0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -1.3958 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 -0.2985 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 -2.7770 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 1.0665 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 -2.9105 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 2.2295 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 -2.6759 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 2.4963 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -2.8057 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8862 2.8746 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -2.5589 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 1.1140 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 2.2160 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 2.2678 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1183 1.3866 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 1.9390 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 2.5596 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 0.2291 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2239 -1.1169 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -1.4657 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 -0.2058 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6219 -0.5938 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 -3.0536 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 -3.5130 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6057 0.9781 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 1.3232 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 -2.2253 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 -3.9234 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 3.1385 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 2.0275 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 -1.6740 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -3.3889 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 3.3325 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 1.6352 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0815 -2.0764 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 -3.8138 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 3.7286 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 0.9086 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 0.2017 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 2.4679 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 3.1814 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 1.3659 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 1.5996 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1306 2.2837 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 1.0983 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 3.4009 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 -0.6763 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 0.0111 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7482 0.4743 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 -2.4683 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 13 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 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 39 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 44 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 45 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
(11E,13E)-octadeca-11,13-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/h5-8H,2-4,9-17H2,1H3,(H,19,20)/b6-5+,8-7+
4.3 InChlKey
JGFMXQLVWUGIPI-BSWSSELBSA-N
4.4 Canonical SMILES
CCCCC=CC=CCCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCC/C=C/C=C/CCCCCCCCCC(=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
