3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.3723 -1.2217 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 1.0697 0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 -2.1839 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 -2.8595 -0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 2.9847 0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 2.4705 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7523 0.4257 -0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3018 -0.3775 0.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8015 -1.1248 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5903 -0.2736 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 0.0379 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 0.4569 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2582 -0.2471 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 -0.2137 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -1.1170 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2698 1.8580 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5515 -0.5729 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 -1.0051 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 0.7750 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 1.3257 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 1.7899 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7740 -1.6850 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 0.9588 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 -1.5275 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 1.1706 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8712 -1.1303 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2153 0.2159 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1220 -0.1370 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9433 0.4905 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 -0.7149 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 -2.1813 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9620 0.1622 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9218 -1.3179 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3548 -0.2400 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9272 0.3177 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 -1.9376 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9471 2.4647 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3641 1.8745 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8959 2.3426 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 2.0948 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6856 -1.7361 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 -2.1458 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0693 -2.2813 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 0.8234 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9947 1.8811 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 1.1298 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 -0.6975 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 -1.8660 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2536 0.5142 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 -3.0321 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 3.0493 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 12 2 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
5 21 2 0 0 0 0
6 25 1 0 0 0 0
6 51 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 18 1 0 0 0 0
11 20 2 0 0 0 0
13 22 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dihydroxy-2-[(E,1R)-1-hydroxy-4,7-dimethyl-6-oxonon-3-enyl]naphthalene-1,4-dione
4.2 InChl
InChI=1S/C21H24O6/c1-4-12(3)17(25)9-11(2)5-6-14(22)13-10-18(26)19-15(23)7-8-16(24)20(19)21(13)27/h5,7-8,10,12,14,22-24H,4,6,9H2,1-3H3/b11-5+/t12?,14-/m1/s1
4.3 InChlKey
AQCZPVPLUKWVEO-DIHJMESGSA-N
4.4 Canonical SMILES
CCC(C)C(=O)CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
4.5 lsomeric SMILES
CCC(C)C(=O)C/C(=C/C[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)/C
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
