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
-4.0524 1.2157 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 0.3133 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 -2.1550 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7184 -2.6209 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -3.1869 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 -1.6272 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 -2.7450 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2205 -2.1231 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9765 1.9784 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 2.1309 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 3.1779 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 0.9649 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -1.4323 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 3.1237 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -1.1535 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -0.3487 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 4.3110 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 0.1769 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 -1.9311 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8844 -1.2169 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 -2.7954 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8945 -3.5844 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 -3.3788 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5612 -4.1386 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 -0.6766 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 -1.4259 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2774 -2.6995 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 -3.5100 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 -3.0722 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -2.3410 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 1.8409 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 1.0798 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 2.2276 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 3.0599 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 3.2771 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 4.0914 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 1.1687 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 0.9148 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 -1.3810 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 3.0718 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8052 2.2023 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -0.9971 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 -1.5635 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 -0.4043 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 4.3685 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2070 4.2180 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 5.2489 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 2.0733 -0.2057 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 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-hexadec-9-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/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
4.3 InChlKey
SECPZKHBENQXJG-BQYQJAHWSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCC/C=C/CCCCCCCC(=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 |
| 矮地茶 |
Japanese Ardisia Herb |
Ardisiae japonicae |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 麻风树 |
Leprous Tree |
Jatropha curcas |
| 蔓荆子 |
Shrub Chastetree Fruit |
Fructus Viticis |
| 木蝴蝶 |
Indian Trumpetflower Seed |
Semen Oroxyli |
| 人参 |
Ginseng |
Radix Ginseng |
| 三棱 |
Common Burreed Tuber |
Rhizoma Sparganii |
| 砂仁 |
Villous Amomum Fruit |
Fructus Amomi |
| 西瓜 |
Watermelon |
Citrullus vulgaris [Syn. Citrullus lanatus ] |
| 玄参 |
Figwort Root |
Radix Scrophulariae |
7. 相关靶点
8. 相关疾病
