3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
2.8821 -2.0660 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 0.8759 0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7298 1.1578 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 0.0306 0.6215 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6563 0.1812 0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6419 1.0701 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5881 2.3904 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 0.8617 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 -1.3845 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 -1.2236 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 -0.0188 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 -1.9372 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 0.4081 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 2.4989 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 -1.7848 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -1.0597 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 1.6163 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6696 0.2019 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 1.1727 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 2.5919 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 2.2679 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 3.2697 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 0.0278 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 1.7401 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 0.6296 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 0.9334 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 -0.6411 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -0.5045 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -2.9353 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 0.8993 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.5545 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 3.0382 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 3.0664 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 2.5115 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8529 -2.8369 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 -1.5464 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 19 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 12 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one
4.2 InChl
InChI=1S/C15H20O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h5,7-9,12-13H,6H2,1-4H3/t9-,12-,13+,15+/m1/s1
4.3 InChlKey
BVLHCTFFMIUHGN-JWFUOXDNSA-N
4.4 Canonical SMILES
CC1CC=CC2=CC(=O)C3C(C12C)C3(C)C
4.5 lsomeric SMILES
C[C@@H]1CC=CC2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C
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
