3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
6.5291 -3.1886 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -1.6227 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 0.3819 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 0.7485 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8197 -0.8955 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 1.9838 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0592 -1.2994 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8796 2.3391 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 1.5641 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 -2.5907 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 0.2623 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 2.1516 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 -0.2616 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 3.5307 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 3.4491 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9791 -2.9047 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8526 -1.5532 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9998 -2.0947 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8628 1.2149 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9128 0.2552 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1152 0.9207 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 -0.1038 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 -1.7174 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0998 -0.7571 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 2.8381 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 1.8057 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7806 -1.4179 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7904 -0.4825 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 2.5676 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 1.4635 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1513 1.3879 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2863 2.3143 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0082 -3.4242 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9625 -2.4970 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 0.4288 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 -0.5030 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6753 2.3364 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 1.4100 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 -0.4351 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 0.5045 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 4.5124 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2840 4.3646 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 -2.3242 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 -1.3662 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7165 -2.1028 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4303 -3.8322 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7601 -3.0305 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2874 -3.5545 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 48 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 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
(Z)-hexadec-7-enoic acid
4.2 InChl
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-
4.3 InChlKey
PJHOFUXBXJNUAC-KTKRTIGZSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCC/C=C\CCCCCC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 巴戟天 |
Morindae Officilis Radix |
- |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 千金藤 |
Japanese Staphania |
Stephania japonica |
| 蛇床子 |
Common Cnidium Fruit |
Fructus Cnidii |
7. 相关靶点
8. 相关疾病
