3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-8.3290 2.5283 0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0591 -1.1869 -0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4440 2.8492 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7111 -1.5306 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 -1.1034 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 -2.9570 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4110 0.3170 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 -3.4359 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7182 0.7645 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9297 0.9786 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2649 0.8014 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9970 -0.0900 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 1.8686 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -2.6318 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1290 2.1413 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6894 0.1046 2.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 1.7339 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 -1.9059 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5167 0.9949 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 0.2472 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -0.4882 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 -0.8247 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 -1.4578 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8807 -1.1514 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8106 -1.8030 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -3.6504 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -3.0388 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 1.0155 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5083 0.3648 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 -4.4799 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -3.4291 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6095 0.7853 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5193 0.0658 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3858 1.9743 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1685 0.9250 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 -0.1947 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0360 0.8314 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5396 -1.0857 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7468 -0.0538 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 1.8894 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6806 2.8581 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -2.6590 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1863 1.0789 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4470 -0.6706 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9720 0.0444 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0963 2.2557 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2821 -1.8535 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 0.9476 -3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5761 3.4296 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 0.2588 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 -0.5555 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 49 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 2 0 0 0 0
14 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 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
20 21 2 0 0 0 0
20 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-[(1E,3Z)-nona-1,3-dienoxy]non-8-enoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+
4.3 InChlKey
HHZKKFXQEIBVEV-CXXUKANQSA-N
4.4 Canonical SMILES
CCCCCC=CC=COC=CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C\C=C\O/C=C/CCCCCCC(=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
