3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.3951 2.5997 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 2.2571 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0886 -0.8121 0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1252 -0.7976 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0533 0.3399 0.6018 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4079 -0.5135 0.6338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1241 -1.5958 -0.2480 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7248 0.8780 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 1.6839 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -0.5641 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 -1.7536 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 -0.5297 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 1.8765 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -1.2917 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 1.1691 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 0.0860 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 -3.0319 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 -1.5359 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 0.3727 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -1.5837 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 -1.5205 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 0.0603 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5788 -0.0797 -2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 -1.3720 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 -2.7329 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 -1.8999 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -1.4925 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 0.2272 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 -0.3230 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 2.8491 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0702 -2.0430 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -1.3717 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 0.1209 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 0.3050 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -3.3083 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -3.7415 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 -3.1753 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 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-5,6,7,7b-tetrahydro-1aH-cyclopropa[a]naphthalene-2,4-dione
4.2 InChl
InChI=1S/C15H20O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,12-13H,5-6H2,1-4H3/t8-,12-,13+,15+/m1/s1
4.3 InChlKey
GUEXXPFDDWZAAQ-QYIBJPSASA-N
4.4 Canonical SMILES
CC1CCC(=O)C2=CC(=O)C3C(C12C)C3(C)C
4.5 lsomeric SMILES
C[C@@H]1CCC(=O)C2=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
