3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-5.4401 -0.6094 0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 -0.5807 -1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 -1.9112 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 -2.1088 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -1.4411 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 -2.5915 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1550 -1.2509 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -2.7076 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -1.7087 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -0.7925 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 -0.3506 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 0.7298 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 1.5793 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7784 1.5899 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 2.8832 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 2.7233 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 3.3933 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 3.1544 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -1.1778 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 -2.8554 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -1.1681 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4137 -2.8343 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 -0.4989 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 -2.1722 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 -3.5880 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 -1.9646 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -0.4995 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 -2.1981 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 -3.6559 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8290 -1.8900 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9685 -0.2874 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -0.1869 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6723 0.8195 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 1.3890 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 0.7877 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8709 2.3349 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 3.4299 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9499 2.9929 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 1.6324 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 4.3443 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1984 -0.2995 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 4.2382 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 2.8817 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 2.6706 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 10 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 9 2 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
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z,10Z,13Z)-hexadeca-7,10,13-trienoic acid
4.2 InChl
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-
4.3 InChlKey
KBGYPXOSNDMZRV-PDBXOOCHSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/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 |
| 丁香 |
Clove |
Flos Caryophylli |
| 浮萍 |
all-grass of Common Ducksmeat |
Herba Spirodelae |
7. 相关靶点
8. 相关疾病
