3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 0 0 0 0 0 0999 V2000
-6.2847 1.2085 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1748 -1.6529 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 -1.3747 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 -2.2004 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5249 -0.7982 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -2.4715 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 -0.4849 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -2.9822 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -2.1952 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 0.0965 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 -0.7017 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -0.0175 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 0.8322 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 1.2771 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 2.7618 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 2.7216 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0106 3.4109 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 2.5704 2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 -2.3727 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -0.7278 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -2.3017 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 -0.6673 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 -1.4961 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1579 -3.1321 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -1.5069 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 0.1169 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4217 -1.5918 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 -3.2411 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9320 -1.3936 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 0.2306 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 -4.0553 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 -2.6574 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3282 -0.5507 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 -0.4250 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 -0.3196 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 -0.2257 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 1.2400 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 0.9794 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 0.7289 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 3.3713 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 3.3231 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 1.7467 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9441 4.4954 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 2.0764 3.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 1.9707 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 3.5467 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8Z,11Z,14Z)-heptadeca-8,11,14-trienal
4.2 InChl
InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9-
4.3 InChlKey
NIPNNUONNZABRE-PDBXOOCHSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCCC=O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCC=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
