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
-0.1628 1.4666 0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 2.6717 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 0.6127 1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5386 -1.3191 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -0.6447 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 -0.6451 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 -1.3088 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 -0.0436 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2611 0.6978 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 -2.6743 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5657 1.4169 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 -0.6033 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 0.7862 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 1.4831 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 1.1497 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 -2.6708 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 0.5848 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 -3.3491 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6129 0.8012 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 1.4005 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 -3.4339 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 2.6081 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 1.0134 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 0.0694 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -1.3632 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 0.7328 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8724 -0.8117 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 2.4686 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -1.1934 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 0.5646 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6131 -3.2190 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -4.4061 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5409 1.3830 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2682 0.7959 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8640 -0.2280 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9569 1.9985 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2756 0.3888 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 1.8281 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 -4.4483 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 -3.5432 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7022 -2.9649 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 2.7047 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6075 3.2173 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 3.0292 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5318 1.6034 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5530 -0.0309 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9706 1.3532 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 7 2 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 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
7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione
4.2 InChl
InChI=1S/C20H24O3/c1-11(2)16-10-14-7-6-13(5)15(8-9-17(21)12(3)4)18(14)20(23)19(16)22/h6-7,10-12H,8-9H2,1-5H3
4.3 InChlKey
KDNPHTQAHFLSCY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)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
