3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
4.4104 -0.0794 -0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5819 0.2870 -0.5262 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8657 1.4645 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6190 -0.9402 -0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4146 1.0482 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 -0.2898 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -1.9544 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 0.6016 -1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 2.8546 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 1.4978 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 1.8097 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9628 -0.8819 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -2.5647 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 -3.0491 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 1.2211 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 -0.1167 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 2.0507 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 -0.7350 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -2.2242 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 0.0817 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 -1.4415 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 -1.4779 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 0.8664 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -0.2691 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 1.4233 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 2.9416 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 3.0829 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 3.6418 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 0.5641 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 2.2919 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 1.6885 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 2.8439 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 -1.9003 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -3.0005 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 -3.3643 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -1.8376 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -3.4565 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 -3.8866 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 -2.7071 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 3.0012 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 1.5488 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 2.2990 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 -2.7676 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8924 -2.5768 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 -2.4168 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 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 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 2 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone
4.2 InChl
InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3
4.3 InChlKey
IMRYETFJNLKUHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(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
