3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-3.8174 1.4956 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 -1.3611 0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6464 -2.6095 0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 1.4515 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 0.7686 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 1.4346 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -0.6279 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1113 -1.4482 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 0.7677 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 0.6995 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 2.8246 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 -0.6800 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 -1.4018 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 2.8215 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0049 0.2563 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 3.5092 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -2.5074 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 -2.0847 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 3.5915 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 -0.3966 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -1.6607 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 -2.1338 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8932 -2.7088 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 -0.8310 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0629 -0.0003 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 1.4595 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2768 3.3976 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 1.0897 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 -0.4104 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 4.5817 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 -3.3394 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -2.0722 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 -2.9504 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 -1.3418 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -2.9055 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 -2.5074 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 3.6303 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 3.1782 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 4.6310 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9807 0.2647 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 0.9610 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6039 -1.3472 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9258 -2.9693 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6510 -2.4708 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 -2.3820 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -3.5878 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 -3.0211 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 11 2 0 0 0 0
5 6 2 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalene-1,2-dione
4.2 InChl
InChI=1S/C20H24O3/c1-11(2)7-6-8-14-13(5)9-10-15-17(14)20(23)19(22)16(12(3)4)18(15)21/h7,9-10,12,21H,6,8H2,1-5H3
4.3 InChlKey
BLUCWOJJYVHVNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCC=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
