3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
2.8041 1.6796 1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 -1.1468 0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -2.7107 -1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 -0.0908 -0.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6394 0.2128 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3412 1.1612 -0.1746 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0831 0.9218 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1683 2.0972 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8776 0.8853 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 -2.4103 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 1.5057 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -3.4078 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 1.2098 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 0.9627 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9417 0.6794 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 0.4306 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4936 0.1408 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9239 -0.8878 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3658 -1.2326 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8202 -0.3964 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8623 0.8607 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2266 -0.7041 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 1.9354 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 0.2046 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1206 1.2596 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 2.8960 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4310 2.5193 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5703 0.1470 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 2.2516 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 -3.2654 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -4.4191 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 -3.2978 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2011 0.7824 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2080 -1.5258 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6291 -1.1900 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5535 -2.2486 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0269 -0.5501 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 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 9 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 3 0 0 0 0
14 15 1 0 0 0 0
15 16 3 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]oxan-3-yl] acetate
4.2 InChl
InChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-11-15-16(19-14(2)17)12-10-13-18-15/h3-4,9,11,15-16H,10,12-13H2,1-2H3/b4-3+,11-9+/t15-,16-/m1/s1
4.3 InChlKey
UDWPFVUNBSNFQA-BDJPIUAESA-N
4.4 Canonical SMILES
C/C=C/C#CC#C/C=C/[C@@H]1[C@@H](CCCO1)OC(=O)C
4.5 lsomeric SMILES
-
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
