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
6.5672 1.8745 -0.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 0.3396 0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 -1.3556 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0474 -1.5026 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 -0.3048 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 -2.5583 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 -0.1254 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -2.7608 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 0.8932 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 -1.4994 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 0.3047 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 1.1287 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 -0.9567 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5377 2.3822 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 0.9731 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 3.1676 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -1.0861 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 -2.3236 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 -1.7674 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 -0.5281 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -0.5722 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 0.6622 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3692 -3.5217 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 -2.2867 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 -1.0975 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 0.1769 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 -3.5068 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2403 -3.1819 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 0.6067 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9943 1.8850 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 -1.0264 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 0.0322 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 0.9479 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2001 0.5050 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 1.4251 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -1.4617 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5085 2.0982 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0382 3.0238 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 3.4920 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2860 2.5619 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3628 4.0585 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5011 1.9514 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 42 1 0 0 0 0
2 15 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 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 31 1 0 0 0 0
11 12 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 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-tetradec-9-enoic acid
4.2 InChl
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5+
4.3 InChlKey
YWWVWXASSLXJHU-AATRIKPKSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCC/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 |
| 细辛 |
all-grass Manchurian wildginger |
Herba Asari |
7. 相关靶点
8. 相关疾病
