3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
4.5152 -2.4237 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8261 0.3781 -2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 -1.6102 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5503 -2.6523 -0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9499 -1.0731 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9796 -0.3711 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5237 -0.3204 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 1.1370 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8268 0.5473 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 0.4086 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 1.2844 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -0.6160 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -1.2445 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 -0.3986 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3548 -1.1056 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 2.4801 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 0.6677 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 -0.8697 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 -1.4747 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 2.6332 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4611 3.2271 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -1.2020 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8732 -0.5575 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9324 3.1559 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9970 -0.8956 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 0.6519 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 -1.3344 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 0.1993 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -2.2998 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 0.6661 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0418 -0.5081 2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 -0.8739 2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 -0.0966 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3509 -1.6201 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0457 -1.6639 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 1.3109 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 3.2364 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3386 4.2753 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3928 -0.1791 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 -1.6799 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 -1.7408 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5740 -0.5724 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 0.4856 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8357 -1.0756 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 -2.8498 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 4.2234 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 2.7129 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2827 3.0818 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 45 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(4-hydroxy-4-methylpentanoyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
4.2 InChl
InChI=1S/C20H24O4/c1-11(2)14-10-13-7-6-12(3)16(17(13)19(23)18(14)22)15(21)8-9-20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3
4.3 InChlKey
OCTDHGFZGVITEW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)C(=O)CCC(C)(C)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
