3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
-6.6265 -0.5049 0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 -1.2671 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 -1.5825 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 -1.5320 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -0.4476 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 -0.0038 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 -1.2176 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 -0.6949 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -2.4108 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 1.2516 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 2.1541 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 -1.9729 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4234 0.1175 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 1.9728 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1771 3.3927 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8447 -0.0929 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7642 0.7755 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2161 0.5133 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1689 1.5493 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7021 -1.1613 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -2.1236 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 -1.5892 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 -2.5267 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 -0.3948 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 0.5340 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2557 0.0879 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2081 -0.1258 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 -0.6221 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4261 -3.4248 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6348 -1.9684 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 -2.4889 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 1.4385 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 -2.7839 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -2.2732 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 -1.8786 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 1.0276 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 0.9287 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 2.3681 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 2.5207 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 4.2841 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 3.4964 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 3.3600 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 -0.9978 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4874 1.6886 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5450 1.2269 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0013 1.6664 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6796 2.5218 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 7 2 3 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 3 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 3 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,10,14-trimethylpentadeca-3,5,9,13-tetraen-2-one
4.2 InChl
InChI=1S/C18H28O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8-9,11,13-14H,6-7,10,12H2,1-5H3
4.3 InChlKey
HGFAGNRYCRACAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CC=CC(=O)C)C)C)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
