3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
5.1979 1.5552 0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 0.9873 -1.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 -1.4172 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1680 -0.3673 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 -0.9268 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -0.3333 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 -0.8085 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 -0.4969 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0217 0.8812 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 -0.2890 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 0.0380 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 0.0289 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 0.1594 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 -0.4974 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 0.7096 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5046 -0.6231 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6951 1.4000 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4886 -2.3041 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 -1.7373 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 -0.6691 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -1.0840 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9648 -1.3488 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 1.4266 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -0.6295 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 0.9340 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 0.2348 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 -0.7798 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 -1.4735 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 1.1040 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3796 -0.7168 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7804 -0.0331 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -1.6271 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5345 1.8390 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8670 2.1057 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9883 1.3414 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 7 2 3 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 3 0 0 0
6 11 1 0 0 0 0
7 21 1 0 0 0 0
8 15 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(furan-3-yl)-2,6-dimethylnona-2,5,7-trien-4-one
4.2 InChl
InChI=1S/C15H18O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h4-5,7-11H,6H2,1-3H3
4.3 InChlKey
JUFQPGYYOPLPOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC(=O)C=C(C)C=CCC1=COC=C1)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
