3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 1 0 0 0 0 0999 V2000
1.4188 4.3923 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -2.4304 -0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4442 4.1317 -0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 -2.6732 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8841 1.5615 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 2.1567 0.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9970 0.0646 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -0.5423 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 1.4810 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4477 3.6424 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6230 0.8822 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 -2.0010 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9292 -1.0287 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 0.2387 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 -2.5175 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 -0.3598 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2243 -3.2051 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0083 -3.7932 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 2.0980 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 1.7142 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 2.0752 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -0.4900 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 -0.0794 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3540 -0.4595 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1499 0.0085 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 1.4812 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5604 0.8754 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8298 -0.5167 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 -0.9100 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 -2.6421 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 -3.0286 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 0.2481 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 -0.3693 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1823 -3.1381 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 -4.2638 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1585 -2.7451 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 5.3455 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0095 -4.0069 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 -3.9480 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2947 -4.4640 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 10 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3E,5E)-2-(4-methoxy-4-oxobutyl)nona-3,5-dienoic acid
4.2 InChl
InChI=1S/C14H22O4/c1-3-4-5-6-7-9-12(14(16)17)10-8-11-13(15)18-2/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,16,17)/b6-5+,9-7+/t12-/m0/s1
4.3 InChlKey
QPFWOYDHBWPHSS-MQQNCZSLSA-N
4.4 Canonical SMILES
CCC/C=C/C=C/[C@@H](CCCC(=O)OC)C(=O)O
4.5 lsomeric SMILES
-
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
