3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
1.8229 -0.7278 0.2334 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0824 -0.4470 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0864 -1.4255 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 0.5572 0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0896 0.9976 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 1.4453 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 -1.5911 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 1.2150 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4924 0.3006 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 1.3716 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 -1.0050 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7510 1.1371 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 -1.2396 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2230 -0.1686 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 -0.4196 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0310 -0.8153 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 -1.1391 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3649 -2.4732 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4738 1.1433 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 1.5675 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 2.5189 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 1.2564 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 -1.7064 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -2.5996 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 -1.1685 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3020 1.3088 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 2.2252 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 0.6447 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 2.3958 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3303 -1.8824 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 1.9799 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -2.2607 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 -0.4240 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 -1.3822 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2792 0.3505 0.1525 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 4 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R)-1,2-dimethyl-2-(4-methylphenyl)bicyclo[3.1.0]hexane
4.2 InChl
InChI=1S/C15H20/c1-11-4-6-12(7-5-11)14(2)9-8-13-10-15(13,14)3/h4-7,13H,8-10H2,1-3H3/t13-,14+,15+/m1/s1
4.3 InChlKey
BVDFPENTKNQHAH-ILXRZTDVSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)[C@@]2(CC[C@H]3[C@@]2(C3)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
