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
-7.0360 -0.6106 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0013 1.4072 0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 -0.5523 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7962 0.2912 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 0.2812 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -0.5431 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 -0.5638 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 0.2610 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 0.2331 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6320 -0.5221 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 -0.6229 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 0.3467 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 0.1880 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8213 0.4065 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 -1.2723 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -1.1370 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 0.8676 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7642 1.0182 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 1.0128 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 0.8521 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 -1.0810 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0689 -1.3099 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -1.3283 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 -1.0956 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 1.0640 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2827 0.7561 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4027 0.7997 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 0.9808 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6429 -1.0643 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 -1.2796 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6753 -1.3184 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 -1.2008 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9447 0.9468 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6813 1.0493 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7788 -0.1785 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8667 -0.0902 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 36 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 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 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodec-11-enoic acid
4.2 InChl
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)
4.3 InChlKey
GZZPOFFXKUVNSW-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCCCCCCCCCC(=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
