3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
4.8251 0.3711 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 -3.1956 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.5013 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 1.0061 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 -0.1933 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 -2.3134 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -1.2957 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3958 2.2799 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 -2.0612 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -1.2745 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 -0.0712 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -1.8314 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -0.1474 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1227 2.0744 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 2.1842 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 0.6614 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 1.9514 1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 2.5269 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 1.8297 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 -4.0655 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -3.6053 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8855 -3.2223 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -2.2393 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7393 1.1677 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 0.8073 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 -1.3389 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 2.6080 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 3.0862 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 -2.4938 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 -0.8551 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -1.9668 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 -1.0410 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 0.3942 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 0.5359 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -2.6738 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 -1.3622 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 -1.1039 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 0.5349 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 -0.5629 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 1.8244 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 2.8553 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 1.1358 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 1.7003 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 1.7014 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9574 2.7349 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 3.4190 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 2.5499 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3732 2.3194 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 1.4758 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 2 3 0 0 0
5 11 1 0 0 0 0
6 9 2 3 0 0 0
6 12 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 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
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,10,14-trimethylpentadeca-5,9,13-trien-2-one
4.2 InChl
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3
4.3 InChlKey
LTUMRKDLVGQMJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC(=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
