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
1.1075 -1.1206 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -0.7687 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 0.1283 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 0.4732 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 1.6711 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 1.3847 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -2.1768 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 -1.7547 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 -0.1334 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 2.6397 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 -0.2144 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -0.4783 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 0.3499 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -0.5955 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 -1.6105 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 0.6796 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3818 0.3137 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 2.0495 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 2.4707 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 -3.0309 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 -2.5872 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -1.7745 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 -1.0267 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6099 -2.1665 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 -2.5804 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2362 -1.0560 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5139 0.6431 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 3.2272 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 2.4635 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 3.2527 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 -1.0132 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 0.7160 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 -1.4086 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 0.0974 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 1.2870 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-but-3-enyl-1,3,3-trimethylcyclohexene
4.2 InChl
InChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5H,1,6-10H2,2-4H3
4.3 InChlKey
KQKAQIOEBKPBEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)CCC=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
