3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
-8.4070 1.3484 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7215 -0.5029 -0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 -0.1649 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 -0.5228 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -1.1781 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 0.4502 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3648 -0.7629 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9669 0.0025 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -1.7289 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0663 0.9673 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 -1.3308 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2263 -0.6314 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6023 0.7840 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -1.0158 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0088 1.2019 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4561 0.5055 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4164 2.5786 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 -0.0902 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 0.8279 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 -0.5546 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 -1.5340 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -2.1688 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 -1.2587 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 0.5113 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 1.4542 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 0.2402 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -0.6868 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1767 -0.9982 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 -0.0878 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 -2.7307 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 -1.8119 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0353 1.0739 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 1.9500 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -1.3099 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 -1.3487 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2685 -0.6954 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 1.5010 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 0.8512 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 -1.0457 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7355 0.4666 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0675 1.1895 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7324 3.3474 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4263 2.8248 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4089 2.6136 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3119 1.0499 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 45 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 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-pentadec-10-enoic acid
4.2 InChl
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5+
4.3 InChlKey
APXSAEQXOXTDAM-AATRIKPKSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCC/C=C/CCCCCCCCC(=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
