3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-2.9717 -1.9289 -0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 0.9451 -0.7006 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5948 1.1885 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 0.1939 -0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6387 0.1511 -0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7174 1.0011 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4572 -1.1718 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 -1.2512 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3341 2.4859 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 0.6778 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0776 -0.1868 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7182 -1.8210 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 0.2734 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -1.7113 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 -1.2451 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 2.3994 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 1.7234 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 0.4887 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 1.1772 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 2.3955 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 3.2715 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 2.8262 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3677 0.2279 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3868 1.5059 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 -0.0260 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 -0.7415 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 -0.7944 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 0.7198 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 -2.7616 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 0.6843 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 0.4939 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5349 -1.3833 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 -2.8082 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -1.5941 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 -1.7240 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 2.9310 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 2.3522 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 3.0101 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 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 9 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 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 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 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,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
4.2 InChl
InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1
4.3 InChlKey
UGVIZCBJCSXBCJ-JWFUOXDNSA-N
4.4 Canonical SMILES
CC1CCCC2=CC(=O)C3C(C12C)C3(C)C
4.5 lsomeric SMILES
C[C@@H]1CCCC2=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
