3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
2.7965 1.8611 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -2.6181 -1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -3.3585 -0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 0.8559 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7511 0.3146 0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 0.0904 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 1.1044 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 -1.1670 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 -0.3860 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 0.8663 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 -1.4070 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 2.4592 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 -0.6613 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 -1.9456 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 -2.2429 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -0.6309 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0706 -0.3792 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 -2.9304 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 3.3983 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -1.1395 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0573 -1.3617 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 -2.6333 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 4.0364 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 -0.5607 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 4.9636 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 3.8426 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 -1.1255 1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1060 0.7547 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 1.2466 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 2.3625 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 2.9231 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 -1.3917 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 0.2483 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 3.5841 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 -3.9269 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 -2.0984 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 -1.1414 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -3.3941 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 1.4877 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -3.2436 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 5.9653 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 4.5916 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 5.0532 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3371 3.2324 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 4.8162 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 3.3976 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 1.3114 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9516 -2.0711 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4116 -1.3156 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3785 -0.4255 2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7580 1.0372 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 1.5584 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 0.7144 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 39 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 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
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-one
4.2 InChl
InChI=1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4H3,(H,24,27)
4.3 InChlKey
GLXYKTASIIUSRC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)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
