3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-1.1704 -1.3460 -1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 2.9009 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 2.2080 1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9971 -0.3972 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2091 -0.7384 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 0.9501 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 1.1170 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 -0.9358 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 1.4886 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4759 -0.5642 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 1.2909 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 -2.2629 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 -0.0761 2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4912 -0.2246 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 0.8127 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 -0.3861 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 1.7871 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -0.7893 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0112 1.4000 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 0.0758 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 -2.0491 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7771 -0.2927 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7055 -2.4232 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3332 -1.5456 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1108 -0.8758 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 1.4346 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 1.4971 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 1.6705 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -0.5395 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -2.0274 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 2.5800 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 1.0896 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5269 -1.0894 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6088 -0.9459 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 0.8710 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 2.3744 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 -2.7816 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2590 -2.5370 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 -2.6648 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 -0.4298 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0430 1.0158 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9422 -0.3279 2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 0.8669 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3809 -0.6047 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5540 -0.5573 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 -0.9905 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0638 -2.7676 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2789 0.3820 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1368 -3.4020 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2541 -1.8371 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 46 1 0 0 0 0
2 17 2 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione
4.2 InChl
InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,22H,8-12H2,1-3H3
4.3 InChlKey
NEGDTWQGGLJCTL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
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
