3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
2.8162 -1.0415 -0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 3.0637 1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 3.2126 0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 -1.7266 -1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 -0.5869 -0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7193 -0.0612 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 -0.8260 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 1.2523 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 1.0167 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 -0.2885 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 1.7919 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -2.2304 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1702 0.1307 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 2.0631 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 1.4510 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 1.5834 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 -0.4475 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1982 -3.2464 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3406 2.1805 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 2.2750 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 0.2798 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5520 1.5899 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 -4.5143 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 1.9631 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 -1.8271 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -5.4782 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -5.0790 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5786 2.6987 -1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 0.8011 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4237 -2.3458 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 -2.4296 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 -1.5683 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 2.3219 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 0.8148 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -2.9117 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3421 3.2018 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 3.1357 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5291 -0.1704 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4772 2.1514 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 3.5011 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -2.8707 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 -1.7562 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 -1.4972 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 -5.8168 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1311 -6.3508 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 -5.0169 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -6.0839 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -5.1580 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 -4.5001 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 -2.0189 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9376 3.5171 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 3.1284 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 2.0194 -2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6549 0.6031 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5328 -0.1042 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8453 1.0023 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 50 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 32 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 14 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 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 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 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 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
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dihydroxy-3-methoxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-one
4.2 InChl
InChI=1S/C24H27NO4/c1-13(2)9-11-16-21-19(22(27)15-7-6-8-18(26)20(15)25-21)23(28)17(24(16)29-5)12-10-14(3)4/h6-10,26,28H,11-12H2,1-5H3,(H,25,27)
4.3 InChlKey
WMXNOZZYTNVDSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C(=C1OC)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
