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
3.9226 -0.4838 0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 0.5051 -0.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3320 0.3413 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -0.6925 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1135 0.2640 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8586 1.3826 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8140 0.0122 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 1.2621 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 -2.0050 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -1.1109 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 0.2977 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 -2.2107 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 1.1763 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 2.8153 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 -1.3252 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 -0.2285 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 1.2822 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 -0.7029 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 1.3140 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -0.5890 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 0.9356 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5769 -0.5371 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 1.4846 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3392 0.8039 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 2.2126 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -2.8678 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 1.2560 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 -0.4726 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 0.1228 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 -3.2224 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 1.8594 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 1.3968 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 3.0357 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 3.5372 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 3.0018 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -2.3005 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 2 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 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-5-one
4.2 InChl
InChI=1S/C15H20O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h5-6,8-9,12-13H,7H2,1-4H3/t9-,12-,13+,15+/m1/s1
4.3 InChlKey
FAGPISMIHLVLSK-JWFUOXDNSA-N
4.4 Canonical SMILES
CC1CC(=O)C=C2C1(C3C(C3(C)C)C=C2)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)C=C2)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
