3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
-7.5230 1.4262 0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 1.8448 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 -0.5964 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9357 0.2763 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -0.1755 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3117 -0.1878 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -1.0906 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4599 0.6921 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 -0.6876 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8408 0.1879 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 -1.5638 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9443 1.1001 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -1.1834 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6481 -0.7470 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9807 -0.3673 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3096 1.0720 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 -0.5628 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 -1.6394 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 0.2767 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7695 1.3127 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 -0.1708 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 0.8536 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3242 -0.2007 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4777 -1.2204 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 -2.1225 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 -1.0814 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4159 0.7441 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3160 1.7144 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 0.3592 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 -0.7360 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9997 -0.8255 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8973 0.1321 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 -2.6107 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 -1.5141 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9328 1.1529 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8302 2.1148 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9232 0.7225 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 -1.2772 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 -0.6689 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 -1.0106 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9887 -0.4829 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7446 2.3594 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 42 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 3 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradec-3-enoic acid
4.2 InChl
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(H,15,16)
4.3 InChlKey
KYQLBACAKNAOOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC=CCC(=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
