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
4.2124 -0.6096 1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 1.1771 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 -0.0006 -0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2064 -1.7884 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -1.2689 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 0.7089 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 -0.6567 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 1.7968 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 2.2754 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 0.2917 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 -2.4443 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 -2.8817 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 1.6799 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1988 -0.9851 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 1.3292 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 -0.0065 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 2.4101 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 -0.4147 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -0.6127 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -0.2125 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 -1.0683 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 -2.0568 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 2.6254 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 2.2084 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 1.0631 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 3.1837 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 1.9154 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 2.5936 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 1.1935 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -0.5366 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7052 0.4026 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 -2.9331 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0125 -3.2105 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 -1.7130 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -3.6257 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0521 -3.4299 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7226 -2.4492 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 2.7365 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 -2.0280 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 2.3843 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 3.4059 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 2.2981 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 -0.3984 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 -1.6502 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 0.0693 -1.3411 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 6 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 14 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 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
14 16 2 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-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone
4.2 InChl
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
4.3 InChlKey
DNRJTBAOUJJKDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)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
