3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
3.1062 -1.7283 1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -2.1455 -0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 -0.1298 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5383 1.0230 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 0.1981 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 0.7200 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8160 -1.0113 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 1.8631 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 1.0926 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 0.4748 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 2.0303 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 -0.7027 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6753 -0.2314 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -1.4531 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -0.4007 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -1.0088 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 1.8916 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 1.3214 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 1.0403 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6968 0.5143 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 -0.2075 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 0.5084 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 -1.8592 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -1.3171 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 2.6031 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 0.2912 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 1.6715 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 -0.2252 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 1.2684 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 2.8972 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6523 0.1224 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7821 -1.5797 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 -0.4264 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7588 0.4646 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6883 -0.5675 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 -2.5291 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 36 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 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 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-dodec-5-enoic acid
4.2 InChl
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-
4.3 InChlKey
IJBFSOLHRKELLR-FPLPWBNLSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCCC/C=C\CCCC(=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
