3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-1.1314 -0.9682 -1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 1.2114 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 -0.2085 0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2890 -1.3461 -0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2463 1.3817 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 2.3024 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 1.4330 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -1.0102 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 0.2059 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 -0.4377 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -2.6525 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 0.0010 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4522 -0.1657 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 0.2535 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 -0.2744 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -1.5375 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 1.5470 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 2.2758 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 2.3546 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 3.2915 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3086 2.1462 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 2.4234 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 1.3853 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 0.6963 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 -1.8021 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2194 0.3625 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -2.5484 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -2.9623 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5926 -3.4677 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 0.4387 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6087 -0.6158 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4570 0.7056 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3295 -0.6139 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2408 0.9846 0.0848 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 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
4.2 InChl
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+
4.3 InChlKey
XEJGJTYRUWUFFD-FNORWQNLSA-N
4.4 Canonical SMILES
CC=CC(=O)C1C(C=CCC1(C)C)C
4.5 lsomeric SMILES
C/C=C/C(=O)C1C(C=CCC1(C)C)C
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
