3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
0.9711 1.1905 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 0.8366 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 -0.5984 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 1.0126 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 1.5994 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 -0.9535 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 1.8707 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 -0.2078 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8633 0.6307 1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 1.7684 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -2.1858 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 0.0651 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 -1.1699 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9397 -1.6706 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 -2.1879 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 0.9373 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 1.5327 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 -0.7246 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 -1.3057 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 0.9152 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2791 1.8923 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 2.6394 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 2.3384 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 -0.4840 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4159 0.9319 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 -0.1079 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 2.2327 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 2.4271 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1029 0.8000 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 -2.3918 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5946 -2.0735 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 -3.0577 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 0.7568 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 -2.5459 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6958 -0.9068 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 -1.9492 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8912 -1.7515 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 -2.8405 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2085 -2.8165 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 3 0 0 0
2 3 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 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 30 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 14 1 0 0 0 0
13 15 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
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
4.2 InChl
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3
4.3 InChlKey
XBGUIVFBMBVUEG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CCC(=C(C)CCC=C(C)C)CC1
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
