3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-1.0495 0.4761 0.1406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7553 0.3740 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 0.6085 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 -0.8296 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0828 1.6214 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5320 -0.9938 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -0.3256 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 1.2837 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 0.4112 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -1.9476 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 2.8876 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 0.1776 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 -0.8293 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 -1.0020 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 -1.9123 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 -0.4648 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0238 0.2842 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 1.2811 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 1.6236 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 0.4026 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 -1.7456 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 -0.7208 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 -0.4546 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 0.7738 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 2.2061 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 0.9120 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4309 -0.5401 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -2.9478 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3935 -1.6142 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 -2.0294 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 3.7111 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 3.1436 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0722 0.9405 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8589 -1.9538 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0887 -0.2012 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 -0.9874 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -1.7103 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 -2.0478 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 -2.8605 0.1801 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 16 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 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 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
(4R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene
4.2 InChl
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
4.3 InChlKey
XZRVRYFILCSYSP-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=CC[C@@H](CC1)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
