3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
2.4638 -0.4999 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 -0.0459 2.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1437 0.2914 -2.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 -0.1916 2.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 0.1555 -2.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -2.4348 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 0.1606 1.2747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1802 0.1428 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 1.5671 1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0633 0.0281 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 0.0090 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 0.0970 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 0.2261 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1584 0.2101 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0929 2.5056 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -2.3785 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 -1.8091 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 -0.0989 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 0.0775 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 2.7552 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7730 -0.1182 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 -0.0300 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 -2.9653 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -3.4301 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2545 3.7068 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4930 2.0694 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 -0.4114 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 1.5001 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 2.0178 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 0.3227 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 -1.5622 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 3.0321 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7003 -0.2024 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 -3.3587 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 -3.7788 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7898 -2.2024 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6252 -3.7935 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -3.0107 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3906 -4.2905 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7786 -0.0469 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 4.4950 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 3.1757 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 4.1870 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 1.3107 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8694 1.5657 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2374 2.8113 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 -0.1726 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 0.2236 -3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 19 1 0 0 0 0
5 48 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 31 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 40 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
4.2 InChl
InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m0/s1
4.3 InChlKey
BVRYLTBIGIAADD-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
4.5 lsomeric SMILES
CC(C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
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
