3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-2.5684 1.4338 -1.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 -2.9147 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 -3.1374 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 0.8351 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 0.3171 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 1.1472 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 -1.0547 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 -0.7466 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 0.6169 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 -1.5876 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 2.6149 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 0.0537 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 -1.9349 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 -1.3275 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1338 -1.3053 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 3.3724 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4730 0.6274 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1466 -2.1214 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 -0.9785 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5646 -0.1638 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 -1.5341 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 4.3586 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 -1.8335 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3331 5.0150 1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 4.8930 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5863 -1.3152 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5482 -3.3299 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 2.7719 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 3.0388 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 1.8174 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -0.9324 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0897 -2.3820 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 3.0966 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 1.6940 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -3.1903 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2551 0.0832 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5439 0.2893 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2540 -2.1453 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 0.9470 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -3.3926 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 6.0889 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 4.8769 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 4.6038 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 4.8111 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 4.3689 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 5.9498 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 -0.2226 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 -1.6196 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5971 -1.7163 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -3.7858 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 -3.6975 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 -3.6976 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 22 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 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 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-one
4.2 InChl
InChI=1S/C23H25NO3/c1-13(2)9-11-16-20-19(22(26)15-7-5-6-8-18(15)24-20)23(27)17(21(16)25)12-10-14(3)4/h5-10,25,27H,11-12H2,1-4H3,(H,24,26)
4.3 InChlKey
YJXSGTZSGZPDFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=CC=CC=C3N2)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
