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
-7.1638 -0.1941 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9909 0.7625 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 -1.3130 0.3422 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -2.1521 -0.1719 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -1.5408 -0.4396 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2958 -1.9047 0.5957 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.6145 -0.6704 0.1078 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4564 -2.7875 0.1227 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.9159 -0.8504 -0.6737 C 1 0 0 0 0 0 0 0 0 0 0 0
2.3119 2.2798 0.2943 C 1 0 0 0 0 0 0 0 0 0 0 0
0.8796 2.6178 -0.1305 C 1 0 0 0 0 0 0 0 0 0 0 0
3.7371 -2.5257 0.8615 C 1 0 0 0 0 0 0 0 0 0 0 0
3.2189 2.0880 -0.9269 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.0553 2.8880 1.0504 C 1 0 0 0 0 0 0 0 0 0 0 0
4.6381 -1.6046 0.4883 C 1 0 0 0 0 0 0 0 0 0 0 0
4.4769 -0.7217 -0.7146 C 1 0 0 0 0 0 0 0 0 0 0 0
4.6663 1.7771 -0.6546 C 1 0 0 0 0 0 0 0 0 0 0 0
-6.0484 -0.0064 -0.1409 C 1 0 0 0 0 0 0 0 0 0 0 0
5.2351 0.5654 -0.5580 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.4606 3.2928 0.6328 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.3513 -1.5446 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -0.2515 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 -3.2148 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 -1.9326 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 -2.5981 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 -1.3064 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 -2.0841 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5652 -0.8475 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 0.3849 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7859 -0.9137 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 -3.8423 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.6741 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 -0.5751 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 -1.9002 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 1.3721 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 3.0882 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 1.7935 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 3.5026 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 -3.1237 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 1.3332 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 3.0127 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1147 1.9901 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 3.6836 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 -1.5203 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 -0.5500 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 -1.2446 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3107 2.6428 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3041 0.5062 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 4.2188 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0879 3.4566 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 2.5126 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9137 0.3538 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 1 0 0 0 0
2 18 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 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 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 2 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 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 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
M ISO 8 3 13 4 13 5 13 6 13 7 13 8 13 9 13 10 13
M ISO 8 11 13 12 13 13 13 14 13 15 13 16 13 17 13 18 13
M ISO 2 19 13 20 13
4. 国际命名与标识
4.1 IUPAC Name
(9Z,12Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadeca-9,12-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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1
4.3 InChlKey
OYHQOLUKZRVURQ-AZEGGMGZSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
[13CH3][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]\[13CH2]/[13CH]=[13CH]\[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=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
