3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-7.6097 -0.6958 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6089 1.3419 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -0.4622 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 0.3956 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 0.3039 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -0.3736 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 -0.6069 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 0.5313 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 -0.2870 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9901 0.2124 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2038 0.6135 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2386 -0.6687 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4716 -0.1843 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 0.1222 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3833 -0.2421 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 -1.0578 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 -1.1785 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1053 1.0131 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 1.0918 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 0.9171 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 0.9963 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 -1.0864 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -0.9651 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7142 -1.2224 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 -1.2902 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 1.2467 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6456 1.1127 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 -1.0215 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 -0.8517 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 0.8503 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 0.8874 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 1.3485 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1595 1.1783 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 -1.2854 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 -1.3275 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6565 -0.7363 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2837 -0.8339 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2499 0.2938 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4481 -0.1891 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 39 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 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tridec-12-enoic acid
4.2 InChl
InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2H,1,3-12H2,(H,14,15)
4.3 InChlKey
PARCICAYFORNPH-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCCCCCCCCCCC(=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
