3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-2.2056 0.2930 0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8541 -1.0514 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 -0.4980 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 -1.6473 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 0.8895 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 1.4302 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2480 -0.1091 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 2.0927 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 1.4934 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 1.4420 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 0.0719 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -1.0148 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0010 -2.3646 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.0276 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 1.0313 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 -1.0572 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8555 -1.4543 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 -2.6497 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 0.9090 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2210 -0.5692 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8907 -0.4434 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 0.9765 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 2.0530 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 3.1574 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 1.6093 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 2.0864 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 0.6448 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 1.3331 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 2.3990 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 -0.0635 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -2.7696 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 -3.0625 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -2.3233 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -0.0407 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 -1.4374 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 -1.6580 1.8093 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 5 1 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 18 1 0 0 0 0
5 6 2 3 0 0 0
5 19 1 0 0 0 0
6 8 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 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,6-dimethylhepta-1,5-dienyl)-1-methylcyclobutene
4.2 InChl
InChI=1S/C14H22/c1-11(2)6-5-7-12(3)10-14-9-8-13(14)4/h6,8,10,14H,5,7,9H2,1-4H3
4.3 InChlKey
NTLJWXSHFFCEJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CCC1C=C(C)CCC=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
